vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.02.18 09:22:40 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 8 cores, 16 groups -------------------------------------------------------------------------------------------------------- INCAR: NPAR = 16 NCORE = 8 SYSTEM = heter_biocl_ws2 PREC = Normal ENCUT = 520.000 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-06 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 6 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 1.46 0.99 0.73 NPAR = 128 POTCAR: PAW_PBE W_sv 04Sep2015 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Bi_d 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE W_sv 04Sep2015 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Bi_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE W_sv 04Sep2015 : energy of atom 1 EATOM=-1865.5791 kinetic energy error for atom= 0.0026 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0016 (will be added to EATOM!!) PAW_PBE Bi_d 06Sep2000 : energy of atom 3 EATOM=-1959.2045 kinetic energy error for atom= 0.0040 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0023 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0208 (will be added to EATOM!!) POSCAR: heter_biocl_ws2 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.421 0.095- 20 2.39 24 2.39 22 2.39 18 2.39 35 2.46 33 2.47 3 3.06 7 3.06 2 0.001 0.171 0.095- 19 2.39 31 2.39 29 2.39 17 2.39 20 2.46 18 2.47 4 3.06 8 3.06 3 0.376 0.421 0.095- 24 2.39 28 2.39 26 2.39 22 2.39 39 2.46 37 2.47 1 3.06 5 3.06 4 0.251 0.171 0.095- 19 2.39 23 2.39 21 2.39 17 2.39 24 2.46 22 2.47 2 3.06 6 3.06 5 0.626 0.421 0.095- 28 2.39 32 2.39 30 2.39 26 2.39 43 2.46 41 2.47 3 3.06 7 3.06 6 0.501 0.171 0.095- 23 2.39 27 2.39 25 2.39 21 2.39 28 2.46 26 2.47 4 3.06 8 3.06 7 0.876 0.421 0.095- 20 2.39 32 2.39 30 2.39 18 2.39 47 2.46 45 2.47 1 3.06 5 3.06 8 0.751 0.171 0.095- 27 2.39 31 2.39 29 2.39 25 2.39 32 2.46 30 2.47 2 3.06 6 3.06 9 0.126 0.921 0.095- 36 2.39 40 2.39 38 2.39 34 2.39 19 2.46 17 2.47 11 3.06 15 3.06 10 0.001 0.671 0.095- 35 2.39 47 2.39 45 2.39 33 2.39 36 2.46 34 2.47 12 3.06 16 3.06 11 0.376 0.921 0.095- 40 2.39 44 2.39 42 2.39 38 2.39 23 2.46 21 2.47 9 3.06 13 3.06 12 0.251 0.671 0.095- 35 2.39 39 2.39 37 2.39 33 2.39 40 2.46 38 2.47 10 3.06 14 3.06 13 0.626 0.921 0.095- 44 2.39 48 2.39 46 2.39 42 2.39 27 2.46 25 2.47 11 3.06 15 3.06 14 0.501 0.671 0.095- 39 2.39 43 2.39 41 2.39 37 2.39 44 2.46 42 2.47 12 3.06 16 3.06 15 0.876 0.921 0.095- 36 2.39 48 2.39 46 2.39 34 2.39 31 2.46 29 2.47 9 3.06 13 3.06 16 0.751 0.671 0.095- 43 2.39 47 2.39 45 2.39 41 2.39 48 2.46 46 2.47 10 3.06 14 3.06 17 0.126 0.088 0.046- 2 2.39 4 2.39 9 2.47 18 0.001 0.338 0.046- 1 2.39 7 2.39 2 2.47 19 0.126 0.088 0.143- 2 2.39 4 2.39 9 2.46 20 0.001 0.338 0.143- 1 2.39 7 2.39 2 2.46 21 0.376 0.088 0.046- 4 2.39 6 2.39 11 2.47 22 0.251 0.338 0.046- 1 2.39 3 2.39 4 2.47 23 0.376 0.088 0.143- 4 2.39 6 2.39 11 2.46 24 0.251 0.338 0.143- 1 2.39 3 2.39 4 2.46 25 0.626 0.088 0.046- 6 2.39 8 2.39 13 2.47 26 0.501 0.338 0.046- 3 2.39 5 2.39 6 2.47 27 0.626 0.088 0.143- 6 2.39 8 2.39 13 2.46 28 0.501 0.338 0.143- 3 2.39 5 2.39 6 2.46 29 0.876 0.088 0.046- 2 2.39 8 2.39 15 2.47 30 0.751 0.338 0.046- 5 2.39 7 2.39 8 2.47 31 0.876 0.088 0.143- 2 2.39 8 2.39 15 2.46 32 0.751 0.338 0.143- 5 2.39 7 2.39 8 2.46 33 0.126 0.588 0.046- 10 2.39 12 2.39 1 2.47 34 0.001 0.838 0.046- 9 2.39 15 2.39 10 2.47 35 0.126 0.588 0.143- 10 2.39 12 2.39 1 2.46 36 0.001 0.838 0.143- 9 2.39 15 2.39 10 2.46 37 0.376 0.588 0.046- 12 2.39 14 2.39 3 2.47 38 0.251 0.838 0.046- 9 2.39 11 2.39 12 2.47 39 0.376 0.588 0.143- 12 2.39 14 2.39 3 2.46 40 0.251 0.838 0.143- 9 2.39 11 2.39 12 2.46 41 0.626 0.588 0.046- 14 2.39 16 2.39 5 2.47 42 0.501 0.838 0.046- 11 2.39 13 2.39 14 2.47 43 0.626 0.588 0.143- 14 2.39 16 2.39 5 2.46 44 0.501 0.838 0.143- 11 2.39 13 2.39 14 2.46 45 0.876 0.588 0.046- 10 2.39 16 2.39 7 2.47 46 0.751 0.838 0.046- 13 2.39 15 2.39 16 2.47 47 0.876 0.588 0.143- 10 2.39 16 2.39 7 2.46 48 0.751 0.838 0.143- 13 2.39 15 2.39 16 2.46 49 0.252 0.108 0.293- 85 2.27 97 2.27 86 2.39 88 2.39 50 0.085 0.275 0.370- 92 2.27 86 2.27 85 2.39 89 2.39 51 0.585 0.108 0.293- 87 2.27 99 2.27 90 2.39 88 2.39 52 0.418 0.275 0.370- 94 2.27 88 2.27 85 2.39 87 2.39 53 0.918 0.108 0.293- 89 2.27 101 2.27 90 2.39 86 2.39 54 0.752 0.275 0.370- 96 2.27 90 2.27 87 2.39 89 2.39 55 0.252 0.442 0.293- 85 2.27 91 2.27 92 2.39 94 2.39 56 0.085 0.608 0.370- 92 2.27 98 2.27 91 2.39 95 2.39 57 0.585 0.442 0.293- 87 2.27 93 2.27 96 2.39 94 2.39 58 0.418 0.608 0.370- 94 2.27 100 2.27 91 2.39 93 2.39 59 0.918 0.442 0.293- 89 2.27 95 2.27 92 2.39 96 2.39 60 0.752 0.608 0.370- 96 2.27 102 2.27 93 2.39 95 2.39 61 0.252 0.775 0.293- 97 2.27 91 2.27 98 2.39 100 2.39 62 0.085 0.942 0.370- 98 2.27 86 2.27 97 2.39 101 2.39 63 0.585 0.775 0.293- 99 2.27 93 2.27 102 2.39 100 2.39 64 0.418 0.942 0.370- 100 2.27 88 2.27 99 2.39 97 2.39 65 0.918 0.775 0.293- 101 2.27 95 2.27 98 2.39 102 2.39 66 0.752 0.942 0.370- 102 2.27 90 2.27 99 2.39 101 2.39 67 0.085 0.278 0.234- 68 0.252 0.108 0.412- 69 0.418 0.278 0.234- 70 0.585 0.108 0.412- 71 0.752 0.278 0.234- 72 0.918 0.108 0.412- 73 0.085 0.611 0.234- 74 0.252 0.442 0.412- 75 0.418 0.611 0.234- 76 0.585 0.442 0.412- 77 0.752 0.611 0.234- 78 0.918 0.442 0.412- 79 0.085 0.944 0.234- 80 0.252 0.775 0.412- 81 0.418 0.944 0.234- 82 0.585 0.775 0.412- 83 0.752 0.944 0.234- 84 0.918 0.775 0.412- 85 0.252 0.275 0.332- 55 2.27 49 2.27 50 2.39 52 2.39 86 0.085 0.108 0.332- 50 2.27 62 2.27 49 2.39 53 2.39 87 0.585 0.275 0.332- 57 2.27 51 2.27 54 2.39 52 2.39 88 0.418 0.108 0.332- 52 2.27 64 2.27 51 2.39 49 2.39 89 0.918 0.275 0.332- 59 2.27 53 2.27 50 2.39 54 2.39 90 0.752 0.108 0.332- 54 2.27 66 2.27 51 2.39 53 2.39 91 0.252 0.608 0.332- 61 2.27 55 2.27 56 2.39 58 2.39 92 0.085 0.442 0.332- 50 2.27 56 2.27 55 2.39 59 2.39 93 0.585 0.608 0.332- 63 2.27 57 2.27 60 2.39 58 2.39 94 0.418 0.442 0.332- 52 2.27 58 2.27 57 2.39 55 2.39 95 0.918 0.608 0.332- 65 2.27 59 2.27 56 2.39 60 2.39 96 0.752 0.442 0.332- 54 2.27 60 2.27 57 2.39 59 2.39 97 0.252 0.942 0.332- 61 2.27 49 2.27 62 2.39 64 2.39 98 0.085 0.775 0.332- 62 2.27 56 2.27 61 2.39 65 2.39 99 0.585 0.942 0.332- 63 2.27 51 2.27 66 2.39 64 2.39 100 0.418 0.775 0.332- 64 2.27 58 2.27 63 2.39 61 2.39 101 0.918 0.942 0.332- 65 2.27 53 2.27 62 2.39 66 2.39 102 0.752 0.775 0.332- 66 2.27 60 2.27 63 2.39 65 2.39 LATTYP: Found a simple orthorhombic cell. ALAT = 11.3729000000 B/A-ratio = 1.0750204433 C/A-ratio = 2.8565097732 Lattice vectors: A1 = ( 0.0000000000, -11.3729000000, 0.0000000000) A2 = ( 12.2261000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 32.4868000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 4517.1665 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733 position of ions in fractional coordinates (direct lattice) 0.125891250 0.421112970 0.094665540 0.000891250 0.171112970 0.094665540 0.375891250 0.421112970 0.094665540 0.250891250 0.171112970 0.094665540 0.625891250 0.421112970 0.094665540 0.500891250 0.171112970 0.094665540 0.875891250 0.421112970 0.094665540 0.750891250 0.171112970 0.094665540 0.125891250 0.921112970 0.094665540 0.000891250 0.671112970 0.094665540 0.375891250 0.921112970 0.094665540 0.250891250 0.671112970 0.094665540 0.625891250 0.921112970 0.094665540 0.500891250 0.671112970 0.094665540 0.875891250 0.921112970 0.094665540 0.750891250 0.671112970 0.094665540 0.125891250 0.087772970 0.046145540 0.000891250 0.337772970 0.046145540 0.125891250 0.087772970 0.143175540 0.000891250 0.337772970 0.143175540 0.375891250 0.087772970 0.046145540 0.250891250 0.337772970 0.046145540 0.375891250 0.087772970 0.143175540 0.250891250 0.337772970 0.143175540 0.625891250 0.087772970 0.046145540 0.500891250 0.337772970 0.046145540 0.625891250 0.087772970 0.143175540 0.500891250 0.337772970 0.143175540 0.875891250 0.087772970 0.046145540 0.750891250 0.337772970 0.046145540 0.875891250 0.087772970 0.143175540 0.750891250 0.337772970 0.143175540 0.125891250 0.587772970 0.046145540 0.000891250 0.837772970 0.046145540 0.125891250 0.587772970 0.143175540 0.000891250 0.837772970 0.143175540 0.375891250 0.587772970 0.046145540 0.250891250 0.837772970 0.046145540 0.375891250 0.587772970 0.143175540 0.250891250 0.837772970 0.143175540 0.625891250 0.587772970 0.046145540 0.500891250 0.837772970 0.046145540 0.625891250 0.587772970 0.143175540 0.500891250 0.837772970 0.143175540 0.875891250 0.587772970 0.046145540 0.750891250 0.837772970 0.046145540 0.875891250 0.587772970 0.143175540 0.750891250 0.837772970 0.143175540 0.251534750 0.108305780 0.292897320 0.084874750 0.274975780 0.370167320 0.584874750 0.108305780 0.292897320 0.418204750 0.274975780 0.370157320 0.918204750 0.108305780 0.292897320 0.751534750 0.274975780 0.370167320 0.251534750 0.441635780 0.292897320 0.084874750 0.608305780 0.370157320 0.584874750 0.441635780 0.292897320 0.418204750 0.608305780 0.370157320 0.918204750 0.441635780 0.292897320 0.751534750 0.608305780 0.370157320 0.251534750 0.774975780 0.292897320 0.084874750 0.941635780 0.370167320 0.584874750 0.774975780 0.292897320 0.418204750 0.941635780 0.370157320 0.918204750 0.774975780 0.292897320 0.751534750 0.941635780 0.370167320 0.084884750 0.277795780 0.233997320 0.251534750 0.108305780 0.412047320 0.418214750 0.277795780 0.233997320 0.584874750 0.108305780 0.412047320 0.751544750 0.277795780 0.233997320 0.918204750 0.108305780 0.412047320 0.084884750 0.611125780 0.233997320 0.251534750 0.441635780 0.412047320 0.418214750 0.611125780 0.234007320 0.584874750 0.441635780 0.412047320 0.751544750 0.611125780 0.233997320 0.918204750 0.441635780 0.412047320 0.084884750 0.944455780 0.233997320 0.251534750 0.774975780 0.412047320 0.418214750 0.944455780 0.233997320 0.584874750 0.774975780 0.412047320 0.751544750 0.944455780 0.233997320 0.918204750 0.774975780 0.412047320 0.251524750 0.274985780 0.331547320 0.084884750 0.108305780 0.331547320 0.584884750 0.274985780 0.331547320 0.418204750 0.108305780 0.331547320 0.918204750 0.274985780 0.331547320 0.751524750 0.108305780 0.331547320 0.251524750 0.608305780 0.331547320 0.084884750 0.441625780 0.331547320 0.584884750 0.608305780 0.331547320 0.418204750 0.441625780 0.331547320 0.918204750 0.608305780 0.331547320 0.751524750 0.441625780 0.331547320 0.251524750 0.941625780 0.331547320 0.084884750 0.774985780 0.331547320 0.584884750 0.941625780 0.331547320 0.418204750 0.774985780 0.331547320 0.918204750 0.941625780 0.331547320 0.751524750 0.774985780 0.331547320 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.027264077 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.029309440 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.030781733 0.000000000 0.000000000 1.000000000 Length of vectors 0.027264077 0.029309440 0.030781733 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.027264 0.000000 0.000000 2.000000 0.000000 0.029309 0.000000 2.000000 0.027264 0.029309 0.000000 2.000000 -0.027264 0.029309 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 560 number of dos NEDOS = 301 number of ions NIONS = 102 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 860160 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 87144 dimension x,y,z NGX = 70 NGY = 64 NGZ = 192 dimension x,y,z NGXF= 140 NGYF= 128 NGZF= 384 support grid NGXF= 280 NGYF= 256 NGZF= 768 ions per type = 16 32 18 18 18 NGX,Y,Z is equivalent to a cutoff of 9.52, 9.36, 9.83 a.u. NGXF,Y,Z is equivalent to a cutoff of 19.04, 18.71, 19.65 a.u. SYSTEM = heter_biocl_ws2 POSCAR = heter_biocl_ws2 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 22.73 21.15 60.40*2*pi/ulx,y,z ENINI = 520.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 6; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-05 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.342E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 183.85 32.07208.98 35.45 16.00 Ionic Valenz ZVAL = 14.00 6.00 15.00 7.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 1.46 0.99 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 920.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.45E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 44.29 298.86 Fermi-wavevector in a.u.,A,eV,Ry = 0.963198 1.820180 12.622801 0.927750 Thomas-Fermi vector in A = 2.092722 Write flags LWAVE = T write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 100 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4517.17 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.02726408 0.00000000 0.00000000 0.222 0.00000000 0.02930944 0.00000000 0.222 0.02726408 0.02930944 0.00000000 0.222 -0.02726408 0.02930944 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.12589125 0.42111297 0.09466554 0.00089125 0.17111297 0.09466554 0.37589125 0.42111297 0.09466554 0.25089125 0.17111297 0.09466554 0.62589125 0.42111297 0.09466554 0.50089125 0.17111297 0.09466554 0.87589125 0.42111297 0.09466554 0.75089125 0.17111297 0.09466554 0.12589125 0.92111297 0.09466554 0.00089125 0.67111297 0.09466554 0.37589125 0.92111297 0.09466554 0.25089125 0.67111297 0.09466554 0.62589125 0.92111297 0.09466554 0.50089125 0.67111297 0.09466554 0.87589125 0.92111297 0.09466554 0.75089125 0.67111297 0.09466554 0.12589125 0.08777297 0.04614554 0.00089125 0.33777297 0.04614554 0.12589125 0.08777297 0.14317554 0.00089125 0.33777297 0.14317554 0.37589125 0.08777297 0.04614554 0.25089125 0.33777297 0.04614554 0.37589125 0.08777297 0.14317554 0.25089125 0.33777297 0.14317554 0.62589125 0.08777297 0.04614554 0.50089125 0.33777297 0.04614554 0.62589125 0.08777297 0.14317554 0.50089125 0.33777297 0.14317554 0.87589125 0.08777297 0.04614554 0.75089125 0.33777297 0.04614554 0.87589125 0.08777297 0.14317554 0.75089125 0.33777297 0.14317554 0.12589125 0.58777297 0.04614554 0.00089125 0.83777297 0.04614554 0.12589125 0.58777297 0.14317554 0.00089125 0.83777297 0.14317554 0.37589125 0.58777297 0.04614554 0.25089125 0.83777297 0.04614554 0.37589125 0.58777297 0.14317554 0.25089125 0.83777297 0.14317554 0.62589125 0.58777297 0.04614554 0.50089125 0.83777297 0.04614554 0.62589125 0.58777297 0.14317554 0.50089125 0.83777297 0.14317554 0.87589125 0.58777297 0.04614554 0.75089125 0.83777297 0.04614554 0.87589125 0.58777297 0.14317554 0.75089125 0.83777297 0.14317554 0.25153475 0.10830578 0.29289732 0.08487475 0.27497578 0.37016732 0.58487475 0.10830578 0.29289732 0.41820475 0.27497578 0.37015732 0.91820475 0.10830578 0.29289732 0.75153475 0.27497578 0.37016732 0.25153475 0.44163578 0.29289732 0.08487475 0.60830578 0.37015732 0.58487475 0.44163578 0.29289732 0.41820475 0.60830578 0.37015732 0.91820475 0.44163578 0.29289732 0.75153475 0.60830578 0.37015732 0.25153475 0.77497578 0.29289732 0.08487475 0.94163578 0.37016732 0.58487475 0.77497578 0.29289732 0.41820475 0.94163578 0.37015732 0.91820475 0.77497578 0.29289732 0.75153475 0.94163578 0.37016732 0.08488475 0.27779578 0.23399732 0.25153475 0.10830578 0.41204732 0.41821475 0.27779578 0.23399732 0.58487475 0.10830578 0.41204732 0.75154475 0.27779578 0.23399732 0.91820475 0.10830578 0.41204732 0.08488475 0.61112578 0.23399732 0.25153475 0.44163578 0.41204732 0.41821475 0.61112578 0.23400732 0.58487475 0.44163578 0.41204732 0.75154475 0.61112578 0.23399732 0.91820475 0.44163578 0.41204732 0.08488475 0.94445578 0.23399732 0.25153475 0.77497578 0.41204732 0.41821475 0.94445578 0.23399732 0.58487475 0.77497578 0.41204732 0.75154475 0.94445578 0.23399732 0.91820475 0.77497578 0.41204732 0.25152475 0.27498578 0.33154732 0.08488475 0.10830578 0.33154732 0.58488475 0.27498578 0.33154732 0.41820475 0.10830578 0.33154732 0.91820475 0.27498578 0.33154732 0.75152475 0.10830578 0.33154732 0.25152475 0.60830578 0.33154732 0.08488475 0.44162578 0.33154732 0.58488475 0.60830578 0.33154732 0.41820475 0.44162578 0.33154732 0.91820475 0.60830578 0.33154732 0.75152475 0.44162578 0.33154732 0.25152475 0.94162578 0.33154732 0.08488475 0.77498578 0.33154732 0.58488475 0.94162578 0.33154732 0.41820475 0.77498578 0.33154732 0.91820475 0.94162578 0.33154732 0.75152475 0.77498578 0.33154732 position of ions in cartesian coordinates (Angst): 1.53915901 4.78927570 3.07538046 0.01089651 1.94605070 3.07538046 4.59568401 4.78927570 3.07538046 3.06742151 1.94605070 3.07538046 7.65220901 4.78927570 3.07538046 6.12394651 1.94605070 3.07538046 10.70873401 4.78927570 3.07538046 9.18047151 1.94605070 3.07538046 1.53915901 10.47572570 3.07538046 0.01089651 7.63250070 3.07538046 4.59568401 10.47572570 3.07538046 3.06742151 7.63250070 3.07538046 7.65220901 10.47572570 3.07538046 6.12394651 7.63250070 3.07538046 10.70873401 10.47572570 3.07538046 9.18047151 7.63250070 3.07538046 1.53915901 0.99823321 1.49912093 0.01089651 3.84145821 1.49912093 1.53915901 0.99823321 4.65131513 0.01089651 3.84145821 4.65131513 4.59568401 0.99823321 1.49912093 3.06742151 3.84145821 1.49912093 4.59568401 0.99823321 4.65131513 3.06742151 3.84145821 4.65131513 7.65220901 0.99823321 1.49912093 6.12394651 3.84145821 1.49912093 7.65220901 0.99823321 4.65131513 6.12394651 3.84145821 4.65131513 10.70873401 0.99823321 1.49912093 9.18047151 3.84145821 1.49912093 10.70873401 0.99823321 4.65131513 9.18047151 3.84145821 4.65131513 1.53915901 6.68468321 1.49912093 0.01089651 9.52790821 1.49912093 1.53915901 6.68468321 4.65131513 0.01089651 9.52790821 4.65131513 4.59568401 6.68468321 1.49912093 3.06742151 9.52790821 1.49912093 4.59568401 6.68468321 4.65131513 3.06742151 9.52790821 4.65131513 7.65220901 6.68468321 1.49912093 6.12394651 9.52790821 1.49912093 7.65220901 6.68468321 4.65131513 6.12394651 9.52790821 4.65131513 10.70873401 6.68468321 1.49912093 9.18047151 9.52790821 1.49912093 10.70873401 6.68468321 4.65131513 9.18047151 9.52790821 4.65131513 3.07528901 1.23175081 9.51529666 1.03768718 3.12727205 12.02555169 7.15073718 1.23175081 9.51529666 5.11301309 3.12727205 12.02522682 11.22606309 1.23175081 9.51529666 9.18833901 3.12727205 12.02555169 3.07528901 5.02267956 9.51529666 1.03768718 6.91820081 12.02522682 7.15073718 5.02267956 9.51529666 5.11301309 6.91820081 12.02522682 11.22606309 5.02267956 9.51529666 9.18833901 6.91820081 12.02522682 3.07528901 8.81372205 9.51529666 1.03768718 10.70912956 12.02555169 7.15073718 8.81372205 9.51529666 5.11301309 10.70912956 12.02522682 11.22606309 8.81372205 9.51529666 9.18833901 10.70912956 12.02555169 1.03780944 3.15934363 7.60182414 3.07528901 1.23175081 13.38609888 5.11313535 3.15934363 7.60182414 7.15073718 1.23175081 13.38609888 9.18846127 3.15934363 7.60182414 11.22606309 1.23175081 13.38609888 1.03780944 6.95027238 7.60182414 3.07528901 5.02267956 13.38609888 5.11313535 6.95027238 7.60214900 7.15073718 5.02267956 13.38609888 9.18846127 6.95027238 7.60182414 11.22606309 5.02267956 13.38609888 1.03780944 10.74120114 7.60182414 3.07528901 8.81372205 13.38609888 5.11313535 10.74120114 7.60182414 7.15073718 8.81372205 13.38609888 9.18846127 10.74120114 7.60182414 11.22606309 8.81372205 13.38609888 3.07516675 3.12738578 10.77091148 1.03780944 1.23175081 10.77091148 7.15085944 3.12738578 10.77091148 5.11301309 1.23175081 10.77091148 11.22606309 3.12738578 10.77091148 9.18821675 1.23175081 10.77091148 3.07516675 6.91820081 10.77091148 1.03780944 5.02256583 10.77091148 7.15085944 6.91820081 10.77091148 5.11301309 5.02256583 10.77091148 11.22606309 6.91820081 10.77091148 9.18821675 5.02256583 10.77091148 3.07516675 10.70901583 10.77091148 1.03780944 8.81383578 10.77091148 7.15085944 10.70901583 10.77091148 5.11301309 8.81383578 10.77091148 11.22606309 10.70901583 10.77091148 9.18821675 8.81383578 10.77091148 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 121563 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 121640 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 121712 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 121580 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 121580 maximum and minimum number of plane-waves per node : 15263 15145 maximum number of plane-waves: 121712 maximum index in each direction: IXMAX= 23 IYMAX= 21 IZMAX= 60 IXMIN= -23 IYMIN= -21 IZMIN= -60 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 96 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 250 to avoid them parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 179112. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 79693. kBytes fftplans : 13791. kBytes grid : 12329. kBytes one-center: 202. kBytes wavefun : 43097. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 43 NGZ =121 (NGX =140 NGY =128 NGZ =384) gives a total of 234135 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 920.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2801 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6544 total energy-change (2. order) : 0.1012430E+05 (-0.4472801E+05) number of electron 920.0000000 magnetization augmentation part 920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85434888 Ewald energy TEWEN = 422508.70577309 -Hartree energ DENC = -502890.09251540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3057.76264567 PAW double counting = 72624.08938753 -71663.76184349 entropy T*S EENTRO = -0.05055988 eigenvalues EBANDS = -3978.79305021 atomic energy EATOM = 89130.58601533 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 10124.30020153 eV energy without entropy = 10124.35076141 energy(sigma->0) = 10124.32548147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6864 total energy-change (2. order) :-0.9531553E+04 (-0.9268601E+04) number of electron 920.0000000 magnetization augmentation part 920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85434888 Ewald energy TEWEN = 422508.70577309 -Hartree energ DENC = -502890.09251540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3057.76264567 PAW double counting = 72624.08938753 -71663.76184349 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13510.39665151 atomic energy EATOM = 89130.58601533 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 592.74716011 eV energy without entropy = 592.74716011 energy(sigma->0) = 592.74716011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6608 total energy-change (2. order) :-0.1220016E+04 (-0.1199783E+04) number of electron 920.0000000 magnetization augmentation part 920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85434888 Ewald energy TEWEN = 422508.70577309 -Hartree energ DENC = -502890.09251540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3057.76264567 PAW double counting = 72624.08938753 -71663.76184349 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14730.41217217 atomic energy EATOM = 89130.58601533 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -627.26836055 eV energy without entropy = -627.26836055 energy(sigma->0) = -627.26836055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) :-0.6929338E+02 (-0.6876104E+02) number of electron 920.0000000 magnetization augmentation part 920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85434888 Ewald energy TEWEN = 422508.70577309 -Hartree energ DENC = -502890.09251540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3057.76264567 PAW double counting = 72624.08938753 -71663.76184349 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14799.70555150 atomic energy EATOM = 89130.58601533 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -696.56173988 eV energy without entropy = -696.56173988 energy(sigma->0) = -696.56173988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7632 total energy-change (2. order) :-0.1905340E+01 (-0.1898157E+01) number of electron 920.0000001 magnetization augmentation part 139.7090496 magnetization Broyden mixing: rms(total) = 0.11279E+02 rms(broyden)= 0.11279E+02 rms(prec ) = 0.11367E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85434888 Ewald energy TEWEN = 422508.70577309 -Hartree energ DENC = -502890.09251540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3057.76264567 PAW double counting = 72624.08938753 -71663.76184349 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14801.61089145 atomic energy EATOM = 89130.58601533 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -698.46707983 eV energy without entropy = -698.46707983 energy(sigma->0) = -698.46707983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6580 total energy-change (2. order) : 0.6338739E+02 (-0.2331927E+02) number of electron 920.0000001 magnetization augmentation part 139.7090496 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85434888 Ewald energy TEWEN = 422508.70577309 -Hartree energ DENC = -502855.83954032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3076.28177290 PAW double counting = 84818.08648515 -83859.83427852 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14788.92026377 atomic energy EATOM = 89130.58601533 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -635.07968724 eV energy without entropy = -635.07968724 energy(sigma->0) = -635.07968724 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -73.5915 2 -73.6047 3 -73.5915 4 -73.6005 5 -73.5821 6 -73.6050 7 -73.5829 8 -73.6080 9 -73.6048 10 -73.5923 11 -73.6050 12 -73.5879 13 -73.6081 14 -73.5918 15 -73.6079 16 -73.5892 17 -92.2577 18 -92.2528 19 -92.2293 20 -92.2194 21 -92.2578 22 -92.2550 23 -92.2293 24 -92.2376 25 -92.2599 26 -92.2531 27 -92.2529 28 -92.2183 29 -92.2601 30 -92.2483 31 -92.2525 32 -92.1997 33 -92.2467 34 -92.2555 35 -92.2003 36 -92.2350 37 -92.2467 38 -92.2561 39 -92.2012 40 -92.2513 41 -92.2502 42 -92.2550 43 -92.2271 44 -92.2348 45 -92.2507 46 -92.2536 47 -92.2267 48 -92.2182 49-111.9605 50-111.9018 51-111.9633 52-111.9013 53-111.9630 54-111.9017 55-111.9664 56-111.9013 57-111.9651 58-111.9019 59-111.9654 60-111.9010 61-111.9643 62-111.9011 63-111.9619 64-111.9010 65-111.9624 66-111.9014 67 -95.2712 68 -96.1597 69 -95.2706 70 -96.1589 71 -95.2725 72 -96.1598 73 -95.2759 74 -96.1603 75 -95.2756 76 -96.1584 77 -95.2680 78 -96.1592 79 -95.2626 80 -96.1603 81 -95.2632 82 -96.1590 83 -95.2681 84 -96.1599 85 -74.6348 86 -74.6352 87 -74.6318 88 -74.6330 89 -74.6338 90 -74.6330 91 -74.6345 92 -74.6375 93 -74.6353 94 -74.6377 95 -74.6300 96 -74.6373 97 -74.6295 98 -74.6338 99 -74.6351 100 -74.6340 101 -74.6283 102 -74.6316 E-fermi : -0.7190 XC(G=0): -4.9485 alpha+bet : -5.0783 Fermi energy: -0.7190055929 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -75.4967 2.00000 2 -75.4899 2.00000 3 -75.4880 2.00000 4 -75.4874 2.00000 5 -75.4828 2.00000 6 -75.4825 2.00000 7 -75.4791 2.00000 8 -75.4780 2.00000 9 -75.4756 2.00000 10 -75.4730 2.00000 11 -75.4723 2.00000 12 -75.4683 2.00000 13 -75.4671 2.00000 14 -75.4630 2.00000 15 -75.4621 2.00000 16 -75.4569 2.00000 17 -39.9534 2.00000 18 -39.9532 2.00000 19 -39.9187 2.00000 20 -39.9140 2.00000 21 -39.9128 2.00000 22 -39.8605 2.00000 23 -39.8598 2.00000 24 -39.8153 2.00000 25 -39.8146 2.00000 26 -39.8137 2.00000 27 -39.8133 2.00000 28 -39.7704 2.00000 29 -39.7693 2.00000 30 -39.7623 2.00000 31 -39.7615 2.00000 32 -39.7576 2.00000 33 -39.7311 2.00000 34 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------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -28.93859 E6 (eV) : -16.3991 E8 (eV) : -12.5395 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 471946.02616472427.19107************ 0.00209 25.78705 0.12693 Hartree491966.49789492198.61451************ 0.22078 15.71003 0.15459 E(xc) -4071.11345 -4070.73165 -4080.48276 -0.00328 0.06739 -0.00035 Local ************************985576.33430 -0.60086 -40.84469 -0.39531 n-local 5099.41322 5130.34667 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4.59568 0.99823 4.65132 -0.008060 -0.127516 0.320665 3.06742 3.84146 4.65132 -0.019724 -0.157133 0.367054 7.65221 0.99823 1.49912 -0.002577 -0.132090 -0.044300 6.12395 3.84146 1.49912 0.007818 -0.137149 -0.043540 7.65221 0.99823 4.65132 0.000518 -0.135718 0.348818 6.12395 3.84146 4.65132 0.079804 -0.101104 0.228644 10.70873 0.99823 1.49912 0.004112 -0.129656 -0.035694 9.18047 3.84146 1.49912 -0.003921 -0.145860 -0.047149 10.70873 0.99823 4.65132 -0.011006 -0.142143 0.364067 9.18047 3.84146 4.65132 0.003911 -0.064331 0.007188 1.53916 6.68468 1.49912 0.008911 -0.137035 -0.064889 0.01090 9.52791 1.49912 0.007733 -0.139312 -0.038825 1.53916 6.68468 4.65132 0.058282 -0.194494 -0.028706 0.01090 9.52791 4.65132 -0.006149 -0.159405 0.302325 4.59568 6.68468 1.49912 0.007332 -0.139201 -0.067835 3.06742 9.52791 1.49912 -0.009760 -0.135766 -0.030315 4.59568 6.68468 4.65132 -0.063372 -0.186206 0.012245 3.06742 9.52791 4.65132 0.009376 -0.110223 0.380301 7.65221 6.68468 1.49912 0.005619 -0.127978 -0.023440 6.12395 9.52791 1.49912 0.007080 -0.124236 -0.045676 7.65221 6.68468 4.65132 -0.043982 -0.141042 0.304577 6.12395 9.52791 4.65132 0.006884 -0.158759 0.295260 10.70873 6.68468 1.49912 0.018634 -0.146632 -0.040305 9.18047 9.52791 1.49912 -0.001598 -0.133595 -0.048569 10.70873 6.68468 4.65132 0.022691 -0.151300 0.313211 9.18047 9.52791 4.65132 0.002335 -0.251007 0.212971 3.07529 1.23175 9.51530 0.000122 -0.004085 0.581542 1.03769 3.12727 12.02555 -0.015410 0.009119 -0.721651 7.15074 1.23175 9.51530 0.008090 -0.007355 0.614435 5.11301 3.12727 12.02523 0.001565 -0.002202 -0.725483 11.22606 1.23175 9.51530 -0.002478 0.003484 0.616813 9.18834 3.12727 12.02555 -0.001037 0.000222 -0.744424 3.07529 5.02268 9.51530 -0.001346 -0.015280 0.634964 1.03769 6.91820 12.02523 -0.007561 0.015867 -0.733793 7.15074 5.02268 9.51530 -0.018408 0.003894 0.634287 5.11301 6.91820 12.02523 0.006828 0.019058 -0.729048 11.22606 5.02268 9.51530 0.012111 0.001568 0.641461 9.18834 6.91820 12.02523 -0.006769 0.023591 -0.734362 3.07529 8.81372 9.51530 0.002856 0.001670 0.620973 1.03769 10.70913 12.02555 0.006651 0.015103 -0.734700 7.15074 8.81372 9.51530 -0.007369 -0.028803 0.621718 5.11301 10.70913 12.02523 0.005834 0.015472 -0.737706 11.22606 8.81372 9.51530 0.019159 -0.023604 0.612338 9.18834 10.70913 12.02555 -0.023738 0.013992 -0.728837 1.03781 3.15934 7.60182 0.067471 -0.054371 -0.312957 3.07529 1.23175 13.38610 0.002932 0.020343 0.441934 5.11314 3.15934 7.60182 -0.074110 -0.057516 -0.308880 7.15074 1.23175 13.38610 -0.007299 0.013896 0.450276 9.18846 3.15934 7.60182 0.004642 -0.113180 -0.097577 11.22606 1.23175 13.38610 0.010343 0.012011 0.446074 1.03781 6.95027 7.60182 -0.097485 0.059500 -0.065588 3.07529 5.02268 13.38610 -0.006064 -0.003577 0.464567 5.11314 6.95027 7.60215 0.094451 0.060348 -0.076145 7.15074 5.02268 13.38610 -0.011119 0.018668 0.457404 9.18846 6.95027 7.60182 0.002027 0.021374 -0.323119 11.22606 5.02268 13.38610 -0.001254 0.019155 0.454219 1.03781 10.74120 7.60182 0.020259 0.005434 -0.344732 3.07529 8.81372 13.38610 -0.001439 0.004483 0.452041 5.11314 10.74120 7.60182 -0.016700 0.006940 -0.344151 7.15074 8.81372 13.38610 -0.007026 0.008760 0.459898 9.18846 10.74120 7.60182 0.001142 0.084798 -0.317713 11.22606 8.81372 13.38610 -0.001928 0.014554 0.448864 3.07517 3.12739 10.77091 0.006958 0.050617 0.329891 1.03781 1.23175 10.77091 -0.010456 0.032855 -1.000284 7.15086 3.12739 10.77091 -0.003050 0.030173 0.355294 5.11301 1.23175 10.77091 -0.010216 0.049299 -1.027140 11.22606 3.12739 10.77091 0.022091 0.036237 0.337493 9.18822 1.23175 10.77091 -0.004891 0.041943 -0.981808 3.07517 6.91820 10.77091 0.006065 -0.002118 0.344014 1.03781 5.02257 10.77091 -0.001355 0.010538 -1.071310 7.15086 6.91820 10.77091 -0.024500 0.035938 0.340383 5.11301 5.02257 10.77091 -0.024903 -0.017975 -1.071623 11.22606 6.91820 10.77091 0.012654 0.034684 0.318226 9.18822 5.02257 10.77091 0.025433 0.000140 -1.004959 3.07517 10.70902 10.77091 0.013027 0.044050 0.359809 1.03781 8.81384 10.77091 0.009789 0.009543 -1.018139 7.15086 10.70902 10.77091 0.045407 0.048059 0.373056 5.11301 8.81384 10.77091 -0.008666 -0.002976 -1.017262 11.22606 10.70902 10.77091 -0.015394 0.038307 0.336454 9.18822 8.81384 10.77091 0.028130 0.038382 -1.010441 ----------------------------------------------------------------------------------- total drift: 0.048947 -1.304500 -9.235787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.0182725870 eV energy without entropy= -664.0182725870 energy(sigma->0) = -664.01827259 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 2 ------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6096 total energy-change (2. order) : 0.6934810E+02 (-0.3184388E+02) number of electron 920.0000007 magnetization augmentation part 141.3609353 magnetization free energy = -0.629118977366E+03 energy without entropy= -0.629118977335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6419 total energy-change (2. order) :-0.1941526E+01 (-0.2587625E+01) number of electron 920.0000007 magnetization augmentation part 141.6388103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9458 1.9458 free energy = -0.631060503581E+03 energy without entropy= -0.631053834635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7983 total energy-change (2. order) :-0.3656182E+00 (-0.7400281E+00) number of electron 920.0000007 magnetization augmentation part 141.1904748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6069 0.9246 2.2893 free energy = -0.631426121798E+03 energy without entropy= -0.631419829311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7667 total energy-change (2. order) :-0.3367925E-02 (-0.1110271E+00) number of electron 920.0000007 magnetization augmentation part 141.1946448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 1.9052 1.9052 0.8180 free energy = -0.631429489723E+03 energy without entropy= -0.631422200962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7834 total energy-change (2. order) :-0.2615949E-02 (-0.2257205E-01) number of electron 920.0000007 magnetization augmentation part 141.1835006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5499 2.2315 2.2315 0.8684 0.8684 free energy = -0.631432105672E+03 energy without entropy= -0.631425815919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8201 total energy-change (2. order) :-0.5659973E-02 (-0.4640049E-02) number of electron 920.0000007 magnetization augmentation part 141.1835006 magnetization free energy = -0.631437765645E+03 energy without entropy= -0.631431481303E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.2255 2 -72.2413 3 -72.2212 4 -72.2361 5 -72.2009 6 -72.2336 7 -72.2048 8 -72.2425 9 -72.2342 10 -72.2372 11 -72.2438 12 -72.2023 13 -72.2467 14 -72.2360 15 -72.2330 16 -72.2286 17 -91.6513 18 -91.6462 19 -91.6276 20 -91.6261 21 -91.6514 22 -91.6456 23 -91.6276 24 -91.6262 25 -91.6497 26 -91.6452 27 -91.6377 28 -91.6253 29 -91.6494 30 -91.6453 31 -91.6366 32 -91.6298 33 -91.6436 34 -91.6473 35 -91.6354 36 -91.6325 37 -91.6433 38 -91.6450 39 -91.6343 40 -91.6348 41 -91.6426 42 -91.6472 43 -91.6240 44 -91.6334 45 -91.6422 46 -91.6488 47 -91.6238 48 -91.6318 49-112.8169 50-112.9852 51-112.8305 52-112.9842 53-112.8270 54-112.9845 55-112.8407 56-112.9914 57-112.8468 58-112.9934 59-112.8399 60-112.9910 61-112.8417 62-112.9849 63-112.8337 64-112.9897 65-112.8260 66-112.9822 67 -95.2463 68 -96.4021 69 -95.2488 70 -96.4021 71 -95.2727 72 -96.3999 73 -95.2864 74 -96.4012 75 -95.2898 76 -96.4033 77 -95.2490 78 -96.4035 79 -95.2278 80 -96.4051 81 -95.2305 82 -96.4065 83 -95.2360 84 -96.4020 85 -77.1495 86 -77.1699 87 -77.1541 88 -77.1728 89 -77.1529 90 -77.1772 91 -77.1580 92 -77.1838 93 -77.1658 94 -77.1837 95 -77.1599 96 -77.1815 97 -77.1507 98 -77.1818 99 -77.1526 100 -77.1847 101 -77.1440 102 -77.1754 E-fermi : -0.1443 XC(G=0): -4.9092 alpha+bet : -5.0783 Fermi energy: -0.1443145870 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.1964 2.00000 2 -74.1906 2.00000 3 -74.1878 2.00000 4 -74.1851 2.00000 5 -74.1834 2.00000 6 -74.1816 2.00000 7 -74.1808 2.00000 8 -74.1781 2.00000 9 -74.1737 2.00000 10 -74.1731 2.00000 11 -74.1718 2.00000 12 -74.1700 2.00000 13 -74.1638 2.00000 14 -74.1510 2.00000 15 -74.1464 2.00000 16 -74.1430 2.00000 17 -38.6290 2.00000 18 -38.6046 2.00000 19 -38.6028 2.00000 20 -38.5715 2.00000 21 -38.5682 2.00000 22 -38.5548 2.00000 23 -38.5486 2.00000 24 -38.5043 2.00000 25 -38.5007 2.00000 26 -38.4993 2.00000 27 -38.4978 2.00000 28 -38.4836 2.00000 29 -38.4782 2.00000 30 -38.4449 2.00000 31 -38.4417 2.00000 32 -38.4362 2.00000 33 -38.4120 2.00000 34 -38.4092 2.00000 35 -38.4067 2.00000 36 -38.4062 2.00000 37 -38.4036 2.00000 38 -38.4029 2.00000 39 -38.3917 2.00000 40 -38.3913 2.00000 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2.00000 187 -14.5573 2.00000 188 -14.5003 2.00000 189 -14.4904 2.00000 190 -14.4638 2.00000 191 -14.4556 2.00000 192 -14.1352 2.00000 193 -14.1331 2.00000 194 -14.0631 2.00000 195 -14.0612 2.00000 196 -13.4462 2.00000 197 -13.4446 2.00000 198 -13.4444 2.00000 199 -13.4425 2.00000 200 -13.3454 2.00000 201 -13.0688 2.00000 202 -13.0675 2.00000 203 -13.0122 2.00000 204 -13.0111 2.00000 205 -12.9544 2.00000 206 -12.7758 2.00000 207 -12.7749 2.00000 208 -12.7742 2.00000 209 -12.7730 2.00000 210 -12.7465 2.00000 211 -12.7023 2.00000 212 -12.7005 2.00000 213 -12.6971 2.00000 214 -12.6964 2.00000 215 -12.6884 2.00000 216 -12.6860 2.00000 217 -12.6697 2.00000 218 -12.6691 2.00000 219 -12.5843 2.00000 220 -12.5830 2.00000 221 -12.4818 2.00000 222 -12.4804 2.00000 223 -12.4449 2.00000 224 -12.4430 2.00000 225 -12.4229 2.00000 226 -12.4225 2.00000 227 -12.3996 2.00000 228 -12.3962 2.00000 229 -12.3128 2.00000 230 -12.3119 2.00000 231 -12.2415 2.00000 232 -11.9875 2.00000 233 -11.9861 2.00000 234 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93953 E6 (eV) : -16.3989 E8 (eV) : -12.5406 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 473183.71716473363.21915************ 0.73044 20.07367 2.19304 Hartree493052.15352493115.97988************ 0.24547 12.81534 1.12167 E(xc) -4066.31501 -4066.65889 -4074.16206 0.00095 0.05732 0.00327 Local ************************987798.51501 -0.94520 -32.65518 -3.31985 n-local 5123.10606 5148.02557 5200.09242 0.02449 -0.33021 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0.812E+00 -.888E+03 -.672E+00 -.951E+00 0.892E+03 0.168E-02 0.149E+00 -.337E+01 0.410E-03 0.128E-03 -.128E-01 -.935E-02 -.807E+00 -.806E+03 0.600E-02 0.803E+00 0.803E+03 0.907E-02 0.334E-01 0.308E+01 -.100E-03 -.658E-02 0.935E-02 -.897E-01 0.586E+00 -.888E+03 0.662E-01 -.714E+00 0.891E+03 0.317E-01 0.146E+00 -.340E+01 0.226E-02 0.423E-03 -.158E-01 0.487E-01 -.117E+00 -.806E+03 -.327E-01 0.141E+00 0.802E+03 -.289E-01 -.351E-01 0.309E+01 -.562E-03 -.477E-02 0.137E-01 ----------------------------------------------------------------------------------------------- 0.420E-02 0.502E+01 -.106E+02 0.176E-12 -.200E-14 -.125E-11 -.557E-02 -.538E+01 0.138E+02 0.453E-02 0.283E+00 -.284E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53774 4.80301 3.08094 0.033608 -0.069859 -0.029981 0.01219 1.95877 3.08140 -0.022732 0.004500 0.059685 4.59608 4.80257 3.08139 -0.011964 -0.056562 -0.030430 3.06746 1.95774 3.08094 -0.003987 0.027911 0.053814 7.65323 4.80037 3.07735 -0.034964 0.098579 -0.035607 6.12267 1.95904 3.08166 0.021699 0.004432 0.049431 10.70751 4.80042 3.07843 0.039777 0.091636 -0.059642 9.18024 1.96093 3.08304 0.007255 -0.051751 0.004401 1.53821 10.48834 3.08363 0.012984 0.012109 0.038466 0.01219 7.64266 3.08104 -0.030736 0.055590 -0.040380 4.59662 10.48854 3.08319 -0.006886 0.009987 0.044839 3.06749 7.64082 3.07858 0.005289 0.144770 -0.093444 7.65334 10.48601 3.08216 -0.013157 0.037378 0.030063 6.12194 7.64273 3.08146 0.040675 0.063481 -0.048813 10.70749 10.48565 3.08206 0.015319 0.045418 0.034562 9.18038 7.64414 3.08159 0.008954 -0.013659 0.018050 1.53929 0.99165 1.49755 -0.001851 -0.019093 0.228094 0.01052 3.83534 1.49747 0.008293 -0.026473 0.193605 1.53992 0.99123 4.66632 0.018183 0.030796 -0.305766 0.00792 3.83579 4.66213 -0.074931 0.040260 -0.364448 4.59560 0.99144 1.49790 0.001935 -0.015153 0.223289 3.06719 3.83409 1.49773 -0.000424 0.002095 0.234447 4.59530 0.99208 4.66678 -0.023793 0.021402 -0.308927 3.06647 3.83388 4.66902 0.006758 0.029132 -0.276908 7.65208 0.99186 1.49698 0.005521 -0.008981 0.268591 6.12432 3.83484 1.49702 -0.019304 -0.019468 0.198808 7.65223 0.99169 4.66814 -0.024323 0.009111 -0.221998 6.12780 3.83658 4.66235 0.063024 0.037636 -0.374612 10.70893 0.99198 1.49740 -0.008452 -0.010647 0.263677 9.18028 3.83442 1.49685 0.004834 -0.027824 0.148416 10.70820 0.99138 4.66888 0.030264 0.013519 -0.236497 9.18066 3.83835 4.65166 -0.008568 0.057224 -0.431185 1.53959 6.67807 1.49599 -0.013861 -0.021143 0.167048 0.01127 9.52119 1.49725 -0.002580 -0.010853 0.243282 1.54197 6.67530 4.64993 0.055458 -0.054509 -0.429836 0.01060 9.52022 4.66590 -0.043188 -0.075926 -0.287513 4.59604 6.67797 1.49585 0.003398 -0.025070 0.174478 3.06695 9.52136 1.49766 0.006167 0.005218 0.256614 4.59263 6.67570 4.65191 -0.062059 -0.061251 -0.450569 3.06787 9.52259 4.66966 -0.003133 -0.045856 -0.238931 7.65248 6.67851 1.49799 -0.009627 -0.003551 0.201986 6.12429 9.52191 1.49692 -0.006913 -0.016730 0.249364 7.65009 6.67788 4.66601 -0.048486 -0.030390 -0.314454 6.12428 9.52025 4.66556 0.041386 -0.071688 -0.289677 10.70963 6.67761 1.49718 -0.009472 0.002007 0.215256 9.18039 9.52146 1.49678 -0.000393 -0.021846 0.215822 10.70983 6.67738 4.66643 0.058977 -0.023227 -0.321907 9.18058 9.51580 4.66159 -0.004033 -0.094260 -0.355693 3.07529 1.23155 9.54335 -0.004023 -0.003707 -1.969726 1.03694 3.12771 11.99074 0.007721 -0.006127 0.763455 7.15113 1.23140 9.54494 0.030467 -0.018612 -1.942669 5.11309 3.12717 11.99023 -0.006608 -0.001611 0.769532 11.22594 1.23192 9.54505 -0.028329 -0.029850 -1.942116 9.18829 3.12728 11.98964 0.002135 0.000159 0.778614 3.07522 5.02194 9.54593 -0.002505 -0.064379 -1.910400 1.03732 6.91897 11.98983 0.003269 -0.001422 0.764090 7.14985 5.02287 9.54590 -0.001857 -0.017797 -1.913973 5.11334 6.91912 11.99006 -0.009868 -0.009857 0.765515 11.22665 5.02276 9.54624 0.004486 -0.011335 -1.923998 9.18801 6.91934 11.98980 0.008961 0.003871 0.774150 3.07543 8.81380 9.54525 -0.004037 -0.011278 -1.915065 1.03801 10.70986 11.99011 -0.008349 0.012213 0.767117 7.15038 8.81233 9.54529 -0.015351 -0.035887 -1.951034 5.11329 10.70988 11.98964 -0.003546 0.014462 0.769819 11.22699 8.81258 9.54484 0.019334 -0.034481 -1.950272 9.18719 10.70980 11.99039 0.016440 0.006532 0.771569 1.04106 3.15672 7.58673 0.074379 -0.045685 1.548272 3.07543 1.23273 13.40742 0.000690 0.002612 -0.134818 5.10956 3.15657 7.58692 -0.074781 -0.045155 1.550820 7.15039 1.23242 13.40782 -0.000205 0.003925 -0.133596 9.18869 3.15388 7.59712 -0.000623 -0.102912 1.704661 11.22656 1.23233 13.40762 0.000242 0.005983 -0.134329 1.03311 6.95314 7.59866 -0.099523 0.058685 1.723803 3.07500 5.02251 13.40851 -0.000606 0.007834 -0.139726 5.11769 6.95318 7.59848 0.105229 0.057067 1.723346 7.15020 5.02358 13.40817 -0.001249 0.006138 -0.139969 9.18856 6.95130 7.58624 -0.004793 0.025480 1.545180 11.22600 5.02360 13.40801 0.002913 0.006139 -0.139253 1.03879 10.74146 7.58519 0.022400 0.006088 1.522230 3.07522 8.81394 13.40791 0.001803 -0.000600 -0.137457 5.11233 10.74154 7.58522 -0.021093 0.007115 1.524095 7.15040 8.81414 13.40829 -0.002719 -0.000368 -0.137588 9.18852 10.74529 7.58650 -0.001554 0.089271 1.547377 11.22597 8.81442 13.40775 0.003064 -0.001998 -0.136497 3.07550 3.12983 10.78683 -0.005537 0.027251 0.125501 1.03731 1.23334 10.72266 0.005511 -0.002259 -0.224964 7.15071 3.12884 10.78805 -0.006755 0.021479 0.115511 5.11252 1.23413 10.72136 0.006211 -0.013447 -0.218463 11.22713 3.12913 10.78719 0.000777 0.017338 0.127425 9.18798 1.23377 10.72355 0.004582 -0.009313 -0.232704 3.07546 6.91810 10.78751 0.000024 0.027782 0.118078 1.03774 5.02307 10.71923 -0.002945 0.005030 -0.215430 7.14968 6.91993 10.78733 0.018933 -0.002454 0.127443 5.11181 5.02170 10.71921 0.015310 0.017825 -0.217229 11.22667 6.91987 10.78626 -0.014967 0.001197 0.137128 9.18944 5.02257 10.72243 -0.011338 0.029734 -0.242898 3.07580 10.71114 10.78827 -0.000975 -0.013475 0.115692 1.03828 8.81430 10.72179 0.000255 0.016477 -0.224234 7.15305 10.71133 10.78891 -0.023503 0.011083 0.109018 5.11260 8.81369 10.72184 0.005602 0.023183 -0.223231 11.22532 10.71086 10.78714 0.010480 0.018706 0.122663 9.18957 8.81569 10.72217 -0.013519 -0.015072 -0.229334 ----------------------------------------------------------------------------------- total drift: 0.003153 -0.076597 0.397238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.3772969353 eV energy without entropy= -660.3710125936 energy(sigma->0) = -660.37415476 d Force = 0.1477656E+00[-0.889E+00, 0.118E+01] d Energy =-0.3640976E+01 0.379E+01 d Force =-0.1009764E+04[-0.100E+04,-0.102E+04] d Ewald =-0.1009876E+04 0.112E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 3.640976 1 .order -0.147766 -1.184944 0.889413 (g-gl).g = 0.118E+01 g.g = 0.118E+01 gl.gl = 0.000E+00 g(Force) = 0.118E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.57123 (harmonic = 0.57123) maximal distance =0.01767729 next E = -664.356713 (d E = -0.33844) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 3 ------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) :-0.1421857E+00 (-0.5355343E+01) number of electron 920.0000005 magnetization augmentation part 141.1546691 magnetization free energy = -0.631574291421E+03 energy without entropy= -0.631567997124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6650 total energy-change (2. order) :-0.1398109E+00 (-0.1599554E+00) number of electron 920.0000005 magnetization augmentation part 141.1656246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 1.0985 free energy = -0.631714102352E+03 energy without entropy= -0.631707804463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7885 total energy-change (2. order) :-0.4157642E-01 (-0.4405516E-01) number of electron 920.0000005 magnetization augmentation part 141.1501917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 0.8919 0.8919 free energy = -0.631755678777E+03 energy without entropy= -0.631749381793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7536 total energy-change (2. order) :-0.3080467E-02 (-0.5062794E-02) number of electron 920.0000005 magnetization augmentation part 141.1366585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 1.6767 1.6767 0.7752 free energy = -0.631758759244E+03 energy without entropy= -0.631752463176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6168 total energy-change (2. order) :-0.9896394E-03 (-0.1942608E-02) number of electron 920.0000005 magnetization augmentation part 141.1430241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 1.7445 1.7445 0.9611 0.7217 free energy = -0.631759748883E+03 energy without entropy= -0.631753455651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7794 total energy-change (2. order) :-0.1578552E-02 (-0.5176125E-03) number of electron 920.0000005 magnetization augmentation part 141.1430241 magnetization free energy = -0.631761327435E+03 energy without entropy= -0.631755033058E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.2294 2 -72.2404 3 -72.2300 4 -72.2346 5 -72.2192 6 -72.2383 7 -72.2188 8 -72.2428 9 -72.2385 10 -72.2311 11 -72.2404 12 -72.2232 13 -72.2407 14 -72.2299 15 -72.2380 16 -72.2292 17 -91.6502 18 -91.6453 19 -91.6288 20 -91.6256 21 -91.6503 22 -91.6452 23 -91.6288 24 -91.6285 25 -91.6496 26 -91.6449 27 -91.6401 28 -91.6251 29 -91.6493 30 -91.6449 31 -91.6393 32 -91.6261 33 -91.6430 34 -91.6470 35 -91.6311 36 -91.6339 37 -91.6429 38 -91.6453 39 -91.6308 40 -91.6381 41 -91.6422 42 -91.6470 43 -91.6253 44 -91.6344 45 -91.6420 46 -91.6482 47 -91.6253 48 -91.6308 49-112.7981 50-112.9286 51-112.8108 52-112.9281 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509 2.5081 0.00000 510 2.5283 0.00000 511 2.5289 0.00000 512 2.5375 0.00000 513 2.5383 0.00000 514 2.5417 0.00000 515 2.5426 0.00000 516 2.5550 0.00000 517 2.5565 0.00000 518 2.5848 0.00000 519 2.6519 0.00000 520 2.6534 0.00000 521 2.7243 0.00000 522 2.7284 0.00000 523 2.7333 0.00000 524 2.8025 0.00000 525 2.8050 0.00000 526 2.8174 0.00000 527 2.8231 0.00000 528 2.9742 0.00000 529 2.9812 0.00000 530 3.0375 0.00000 531 3.0671 0.00000 532 3.0806 0.00000 533 3.0870 0.00000 534 3.0904 0.00000 535 3.0938 0.00000 536 3.0997 0.00000 537 3.1031 0.00000 538 3.1062 0.00000 539 3.1214 0.00000 540 3.2248 0.00000 541 3.2417 0.00000 542 3.2460 0.00000 543 3.2725 0.00000 544 3.2756 0.00000 545 3.2767 0.00000 546 3.2791 0.00000 547 3.3113 0.00000 548 3.3287 0.00000 549 3.3454 0.00000 550 3.3789 0.00000 551 3.3911 0.00000 552 3.4224 0.00000 553 3.5856 0.00000 554 3.6080 0.00000 555 3.7714 0.00000 556 3.7717 0.00000 557 3.8924 0.00000 558 3.9718 0.00000 559 4.0199 0.00000 560 4.0532 0.00000 k-point 2 : 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93932 E6 (eV) : -16.3991 E8 (eV) : -12.5402 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 472652.15028472963.78701************ 0.41804 22.54950 1.29712 Hartree492568.45704492716.64795************ 0.14307 14.04285 0.67366 E(xc) -4066.42286 -4066.50497 -4074.08877 0.00050 0.06111 0.00190 Local ************************986837.39980 -0.54826 -36.33922 -1.97585 n-local 5118.98328 5146.71144 5200.17191 0.01439 -0.25337 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0.189702 0.037001 7.65279 4.79562 3.07650 -0.013945 0.228885 -0.037569 6.12322 1.95347 3.07897 0.005537 0.182146 0.045739 10.70803 4.79564 3.07712 0.015472 0.225315 -0.050914 9.18034 1.95455 3.07975 0.004050 0.157091 0.028807 1.53862 10.48293 3.08009 0.000678 0.179960 0.048466 0.01163 7.63831 3.07861 -0.005335 0.196004 -0.017010 4.59622 10.48305 3.07984 0.001530 0.179163 0.051959 3.06746 7.63725 3.07721 0.002837 0.241476 -0.064697 7.65286 10.48160 3.07925 0.000619 0.186183 0.037230 6.12280 7.63834 3.07886 0.011077 0.199586 -0.021726 10.70802 10.48140 3.07920 0.001998 0.190120 0.039903 9.18042 7.63915 3.07893 0.005375 0.160480 0.025507 1.53923 0.99447 1.49823 -0.001271 -0.096831 0.167149 0.01068 3.83796 1.49818 0.004546 -0.099697 0.146251 1.53959 0.99423 4.65988 0.021635 -0.056938 -0.234619 0.00920 3.83822 4.65749 -0.083536 -0.038148 -0.310520 4.59564 0.99435 1.49842 0.001759 -0.093903 0.164305 3.06729 3.83725 1.49832 -0.000080 -0.082358 0.172120 4.59546 0.99472 4.66015 -0.025026 -0.061968 -0.235727 3.06688 3.83713 4.66143 0.004750 -0.058991 -0.184110 7.65214 0.99459 1.49790 0.003378 -0.089464 0.192806 6.12416 3.83768 1.49792 -0.011107 -0.095401 0.150276 7.65222 0.99449 4.66093 -0.023387 -0.072533 -0.139165 6.12615 3.83867 4.65762 0.076785 -0.039310 -0.319381 10.70885 0.99466 1.49814 -0.005464 -0.091443 0.190054 9.18036 3.83744 1.49782 0.002967 -0.100790 0.117861 10.70843 0.99432 4.66135 0.026916 -0.070516 -0.148713 9.18058 3.83969 4.65151 -0.005751 -0.008635 -0.447823 1.53940 6.68091 1.49733 -0.006312 -0.095423 0.125972 0.01111 9.52407 1.49805 -0.001855 -0.089041 0.175605 1.54077 6.67932 4.65052 0.070939 -0.140066 -0.460630 0.01073 9.52352 4.65965 -0.042736 -0.149330 -0.220065 4.59589 6.68085 1.49725 0.000186 -0.097977 0.130599 3.06715 9.52417 1.49829 0.003496 -0.081890 0.186777 4.59394 6.67955 4.65165 -0.075488 -0.143698 -0.470693 3.06768 9.52487 4.66180 -0.002058 -0.112024 -0.147857 7.65236 6.68116 1.49847 -0.005913 -0.086929 0.151369 6.12414 9.52448 1.49786 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8.81377 9.53241 -0.002565 -0.012377 -1.596844 1.03787 10.70955 12.00530 -0.004173 0.009420 0.571507 7.15053 8.81293 9.53243 -0.016146 -0.046055 -1.628823 5.11317 10.70956 12.00490 -0.002226 0.010574 0.573901 11.22659 8.81307 9.53217 0.018848 -0.044392 -1.627128 9.18768 10.70952 12.00547 0.007741 0.004902 0.572934 1.03967 3.15785 7.59320 0.071299 -0.043704 1.537733 3.07537 1.23231 13.39828 0.000222 0.001425 -0.094965 5.11109 3.15776 7.59331 -0.071735 -0.043937 1.540567 7.15054 1.23213 13.39851 0.000931 0.002613 -0.094580 9.18859 3.15622 7.59914 0.000111 -0.102240 1.698042 11.22635 1.23208 13.39839 -0.000854 0.003673 -0.094919 1.03512 6.95191 7.60002 -0.096933 0.054523 1.720331 3.07512 5.02258 13.39890 0.000079 0.005324 -0.099114 5.11574 6.95194 7.60005 0.101018 0.053547 1.718256 7.15043 5.02319 13.39870 -0.000831 0.003156 -0.099014 9.18852 6.95086 7.59292 -0.003697 0.022041 1.531794 11.22603 5.02321 13.39862 0.002011 0.003080 -0.098457 1.03837 10.74135 7.59232 0.020791 0.004408 1.509318 3.07525 8.81385 13.39856 0.001321 -0.002077 -0.097261 5.11268 10.74139 7.59234 -0.020213 0.005620 1.510557 7.15054 8.81396 13.39877 -0.002313 -0.001113 -0.097394 9.18849 10.74354 7.59307 -0.000713 0.085136 1.537616 11.22601 8.81412 13.39847 0.002653 -0.002144 -0.096588 3.07536 3.12878 10.78000 -0.002569 0.037723 0.145282 1.03752 1.23266 10.74335 0.001507 0.000711 -0.411587 7.15078 3.12822 10.78070 -0.006769 0.026007 0.139928 5.11273 1.23311 10.74261 0.004046 -0.005593 -0.409070 11.22667 3.12838 10.78021 0.003450 0.023859 0.146261 9.18808 1.23291 10.74385 0.002847 -0.005020 -0.416167 3.07533 6.91814 10.78039 0.000751 0.023716 0.138238 1.03777 5.02286 10.74139 -0.001975 0.003689 -0.417488 7.15018 6.91919 10.78029 0.012664 0.004963 0.147627 5.11233 5.02207 10.74138 0.007715 0.011027 -0.418406 11.22641 6.91916 10.77968 -0.011202 0.006868 0.152724 9.18892 5.02257 10.74322 -0.005153 0.021448 -0.431599 3.07553 10.71023 10.78083 0.000234 -0.004496 0.141535 1.03808 8.81410 10.74285 0.000765 0.011778 -0.415421 7.15211 10.71034 10.78119 -0.013984 0.020585 0.137011 5.11277 8.81375 10.74288 0.001816 0.015717 -0.415087 11.22564 10.71007 10.78018 0.006717 0.024505 0.144270 9.18899 8.81489 10.74307 -0.006127 -0.008971 -0.417374 ----------------------------------------------------------------------------------- total drift: 0.000669 0.028215 -0.171429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.7006427915 eV energy without entropy= -660.6943484148 energy(sigma->0) = -660.69749560 d Force = 0.3143844E+00[ 0.247E+00, 0.381E+00] d Energy = 0.3233459E+00-0.896E-02 d Force = 0.4313594E+03[ 0.433E+03, 0.430E+03] d Ewald = 0.4313686E+03-0.914E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 4 ------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6320 total energy-change (2. order) :-0.6415396E-01 (-0.1024394E+01) number of electron 920.0000000 magnetization augmentation part 141.1707934 magnetization free energy = -0.631823902841E+03 energy without entropy= -0.631817595321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6676 total energy-change (2. order) :-0.2667878E-01 (-0.3154223E-01) number of electron 920.0000000 magnetization augmentation part 141.1361227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 1.0671 free energy = -0.631850581621E+03 energy without entropy= -0.631844259267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7821 total energy-change (2. order) :-0.8094663E-02 (-0.8388379E-02) number of electron 920.0000000 magnetization augmentation part 141.1435891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9227 0.9227 0.9227 free energy = -0.631858676284E+03 energy without entropy= -0.631852349656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7228 total energy-change (2. order) :-0.5760851E-03 (-0.9124768E-03) number of electron 920.0000000 magnetization augmentation part 141.1407752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 1.6676 1.6676 0.7551 free energy = -0.631859252369E+03 energy without entropy= -0.631852923591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6213 total energy-change (2. order) :-0.4023066E-03 (-0.3715255E-03) number of electron 920.0000000 magnetization augmentation part 141.1432170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.6872 1.6872 0.7626 0.9667 free energy = -0.631859654676E+03 energy without entropy= -0.631853322695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7941 total energy-change (2. order) :-0.3596179E-03 (-0.8427219E-04) number of electron 920.0000000 magnetization augmentation part 141.1432170 magnetization free energy = -0.631860014293E+03 energy without entropy= -0.631853677553E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.2317 2 -72.2411 3 -72.2323 4 -72.2363 5 -72.2235 6 -72.2404 7 -72.2232 8 -72.2442 9 -72.2409 10 -72.2316 11 -72.2416 12 -72.2280 13 -72.2423 14 -72.2310 15 -72.2414 16 -72.2306 17 -91.6559 18 -91.6507 19 -91.6326 20 -91.6293 21 -91.6561 22 -91.6513 23 -91.6327 24 -91.6339 25 -91.6563 26 -91.6505 27 -91.6456 28 -91.6290 29 -91.6561 30 -91.6496 31 -91.6451 32 -91.6277 33 -91.6477 34 -91.6532 35 -91.6322 36 -91.6383 37 -91.6477 38 -91.6522 39 -91.6320 40 -91.6441 41 -91.6478 42 -91.6532 43 -91.6299 44 -91.6384 45 -91.6477 46 -91.6538 47 -91.6298 48 -91.6336 49-112.7840 50-112.8972 51-112.7962 52-112.8968 53-112.7949 54-112.8978 55-112.8117 56-112.9010 57-112.8103 58-112.9021 59-112.8082 60-112.8987 61-112.8059 62-112.8961 63-112.7962 64-112.8977 65-112.7941 66-112.8955 67 -95.2930 68 -96.3833 69 -95.2940 70 -96.3834 71 -95.3113 72 -96.3827 73 -95.3239 74 -96.3844 75 -95.3248 76 -96.3852 77 -95.2935 78 -96.3850 79 -95.2747 80 -96.3853 81 -95.2756 82 -96.3854 83 -95.2836 84 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0.000 -0.007 -0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93913 E6 (eV) : -16.3991 E8 (eV) : -12.5400 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 472420.61348472788.61084************ 0.28173 23.61736 0.91085 Hartree492361.06694492545.45711************ 0.09598 14.56748 0.47715 E(xc) -4066.50416 -4066.47216 -4074.09598 0.00035 0.06299 0.00136 Local ************************986422.41440 -0.36767 -37.90665 -1.39082 n-local 5118.02958 5146.97947 5200.97692 0.00928 -0.22116 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0.303E+00 -.880E+03 -.258E+00 -.388E+00 0.884E+03 -.523E-02 0.111E+00 -.358E+01 -.136E-02 -.186E-02 -.708E-02 0.247E-02 -.391E+00 -.815E+03 -.387E-03 0.373E+00 0.812E+03 -.159E-02 0.287E-01 0.289E+01 0.244E-03 0.214E-02 0.385E-01 -.359E-01 0.215E+00 -.880E+03 0.247E-01 -.295E+00 0.884E+03 0.160E-01 0.108E+00 -.359E+01 0.445E-03 -.152E-02 -.582E-02 -.283E-01 -.131E+00 -.815E+03 0.370E-01 0.140E+00 0.812E+03 -.115E-01 -.137E-01 0.289E+01 -.858E-03 -.653E-03 0.359E-01 ----------------------------------------------------------------------------------------------- 0.234E-02 0.744E+01 -.751E+01 -.199E-14 -.951E-12 -.796E-12 -.498E-02 -.710E+01 0.867E+01 0.309E-02 -.339E+00 -.122E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53861 4.79455 3.07752 0.007047 0.231519 -0.000039 0.01139 1.95094 3.07769 0.001603 0.261210 0.046929 4.59584 4.79438 3.07769 0.002513 0.235861 -0.000582 3.06744 1.95054 3.07752 -0.001372 0.262786 0.028598 7.65260 4.79354 3.07614 -0.004501 0.288284 -0.039514 6.12345 1.95104 3.07779 -0.002264 0.262069 0.043065 10.70826 4.79356 3.07655 0.005355 0.285993 -0.048193 9.18038 1.95177 3.07832 0.002682 0.250384 0.038577 1.53879 10.48057 3.07855 -0.005204 0.256745 0.052333 0.01139 7.63641 3.07755 0.005349 0.259638 -0.007446 4.59604 10.48065 3.07838 0.006536 0.256225 0.054584 3.06745 7.63570 3.07661 0.001814 0.286307 -0.052887 7.65264 10.47968 3.07798 0.006635 0.253191 0.039712 6.12317 7.63643 3.07772 -0.001473 0.261899 -0.010344 10.70825 10.47954 3.07795 -0.004674 0.255758 0.041524 9.18044 7.63697 3.07777 0.003690 0.239732 0.027577 1.53921 0.99570 1.49852 -0.000974 -0.132407 0.131375 0.01075 3.83911 1.49849 0.002806 -0.133614 0.116638 1.53945 0.99554 4.65708 0.023441 -0.097498 -0.196330 0.00975 3.83928 4.65547 -0.087393 -0.074950 -0.281510 4.59565 0.99562 1.49865 0.001381 -0.130469 0.129565 3.06733 3.83863 1.49858 -0.000099 -0.121953 0.135312 4.59553 0.99587 4.65726 -0.025857 -0.100836 -0.196548 3.06706 3.83855 4.65812 0.003424 -0.100767 -0.135688 7.65216 0.99579 1.49830 0.002520 -0.127201 0.149414 6.12409 3.83892 1.49831 -0.007200 -0.130831 0.119299 7.65222 0.99572 4.65778 -0.022494 -0.110914 -0.095291 6.12543 3.83958 4.65555 0.083103 -0.075377 -0.289167 10.70881 0.99583 1.49846 -0.003985 -0.128574 0.147527 9.18040 3.83876 1.49825 0.002029 -0.134694 0.095782 10.70853 0.99560 4.65806 0.024988 -0.109557 -0.102058 9.18054 3.84027 4.65145 -0.004289 -0.039065 -0.453350 1.53932 6.68214 1.49792 -0.003578 -0.129937 0.099274 0.01104 9.52533 1.49840 -0.001456 -0.126579 0.136328 1.54024 6.68108 4.65078 0.077128 -0.179661 -0.473658 0.01078 9.52495 4.65692 -0.042147 -0.184117 -0.184009 4.59582 6.68210 1.49786 -0.000517 -0.131589 0.102446 3.06724 9.52539 1.49856 0.002341 -0.122377 0.145302 4.59451 6.68123 4.65154 -0.080772 -0.181728 -0.478283 3.06760 9.52587 4.65836 -0.001226 -0.141571 -0.099232 7.65231 6.68231 1.49869 -0.004570 -0.125196 0.120268 6.12408 9.52561 1.49827 -0.002473 -0.129473 0.137835 7.65139 6.68207 4.65696 -0.055403 -0.139216 -0.196074 6.12407 9.52497 4.65679 0.041389 -0.183904 -0.185953 10.70908 6.68197 1.49837 -0.003134 -0.122797 0.125332 9.18044 9.52543 1.49822 0.000197 -0.130855 0.122655 10.70915 6.68188 4.65712 0.060993 -0.136614 -0.201237 9.18051 9.52326 4.65526 -0.001683 -0.232692 -0.291954 3.07529 1.23168 9.52607 -0.001424 -0.019952 -1.531880 1.03740 3.12744 12.01218 0.002311 -0.008505 0.504335 7.15089 1.23161 9.52668 0.025755 -0.031034 -1.501238 5.11304 3.12723 12.01178 -0.002429 -0.007019 0.507787 11.22602 1.23182 9.52673 -0.024877 -0.035130 -1.500508 9.18832 3.12728 12.01176 0.000538 -0.005295 0.507816 3.07526 5.02240 9.52706 -0.001010 -0.068003 -1.460306 1.03755 6.91849 12.01163 -0.001376 0.004278 0.504730 7.15040 5.02275 9.52705 -0.004121 -0.018417 -1.470910 5.11314 6.91855 12.01172 -0.001113 0.001150 0.504790 11.22629 5.02271 9.52718 0.004859 -0.016757 -1.473400 9.18821 6.91864 12.01162 0.003053 0.007389 0.510631 3.07534 8.81375 9.52680 -0.001910 -0.012582 -1.476173 1.03781 10.70941 12.01194 -0.002632 0.008361 0.504143 7.15060 8.81319 9.52682 -0.016819 -0.048908 -1.505793 5.11312 10.70942 12.01156 -0.001775 0.009060 0.506591 11.22642 8.81328 9.52664 0.018595 -0.047493 -1.504214 9.18790 10.70939 12.01204 0.005290 0.004447 0.504885 1.03906 3.15834 7.59602 0.071425 -0.043617 1.520657 3.07534 1.23213 13.39429 0.000102 0.002077 -0.060395 5.11176 3.15828 7.59610 -0.072171 -0.044178 1.523684 7.15060 1.23201 13.39444 0.001224 0.002869 -0.060179 9.18855 3.15725 7.60002 0.000578 -0.104232 1.687567 11.22625 1.23197 13.39437 -0.001145 0.003548 -0.060368 1.03600 6.95138 7.60061 -0.098102 0.055070 1.711853 3.07518 5.02261 13.39471 0.000031 0.004833 -0.063568 5.11489 6.95139 7.60074 0.101425 0.054185 1.708781 7.15053 5.02303 13.39458 -0.000914 0.002895 -0.063480 9.18850 6.95067 7.59584 -0.003082 0.021743 1.513143 11.22604 5.02303 13.39452 0.001685 0.002812 -0.063039 1.03818 10.74130 7.59544 0.020447 0.004554 1.490569 3.07526 8.81381 13.39448 0.000885 -0.001710 -0.061974 5.11283 10.74133 7.59545 -0.020146 0.005875 1.491615 7.15061 8.81388 13.39462 -0.002092 -0.000513 -0.061928 9.18848 10.74277 7.59594 -0.000353 0.086006 1.520576 11.22603 8.81399 13.39442 0.002308 -0.001143 -0.061446 3.07530 3.12832 10.77703 -0.001380 0.041884 0.143800 1.03762 1.23236 10.75237 0.000286 0.001976 -0.481343 7.15080 3.12794 10.77750 -0.006844 0.027829 0.139848 5.11282 1.23266 10.75188 0.003154 -0.002343 -0.479904 11.22647 3.12806 10.77717 0.004238 0.026496 0.144213 9.18813 1.23253 10.75272 0.002308 -0.003043 -0.484623 3.07528 6.91816 10.77729 0.000970 0.022853 0.136955 1.03778 5.02276 10.75106 -0.001357 0.003485 -0.492902 7.15041 6.91887 10.77722 0.010493 0.008153 0.146089 5.11255 5.02223 10.75105 0.004871 0.008851 -0.493517 11.22630 6.91884 10.77681 -0.009950 0.009552 0.149333 9.18869 5.02257 10.75229 -0.002973 0.018485 -0.502143 3.07541 10.70983 10.77758 0.000484 -0.000622 0.142286 1.03799 8.81401 10.75204 0.000673 0.010723 -0.486693 7.15170 10.70991 10.77783 -0.010542 0.024381 0.138344 5.11285 8.81378 10.75206 0.000739 0.013176 -0.486545 11.22578 10.70973 10.77715 0.005298 0.026871 0.143219 9.18874 8.81455 10.75219 -0.003717 -0.005961 -0.487674 ----------------------------------------------------------------------------------- total drift: 0.000443 0.002296 -0.050106 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.7991468324 eV energy without entropy= -660.7928100922 energy(sigma->0) = -660.79597846 d Force = 0.9615329E-01[ 0.844E-01, 0.108E+00] d Energy = 0.9850404E-01-0.235E-02 d Force = 0.1889906E+03[ 0.189E+03, 0.189E+03] d Ewald = 0.1889913E+03-0.695E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 5 ------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) :-0.3956922E-01 (-0.1076954E+01) number of electron 919.9999998 magnetization augmentation part 141.1704536 magnetization free energy = -0.631899223898E+03 energy without entropy= -0.631892844763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6658 total energy-change (2. order) :-0.2752853E-01 (-0.3220138E-01) number of electron 919.9999998 magnetization augmentation part 141.1390196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0615 1.0615 free energy = -0.631926752425E+03 energy without entropy= -0.631920234770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7810 total energy-change (2. order) :-0.7849777E-02 (-0.8553491E-02) number of electron 919.9999998 magnetization augmentation part 141.1459515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 0.9254 0.9254 free energy = -0.631934602201E+03 energy without entropy= -0.631928052741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7197 total energy-change (2. order) :-0.3770986E-03 (-0.9608851E-03) number of electron 919.9999998 magnetization augmentation part 141.1423916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 1.7028 1.7028 0.7514 free energy = -0.631934979300E+03 energy without entropy= -0.631928407333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6198 total energy-change (2. order) : 0.2276714E-03 (-0.4120674E-03) number of electron 919.9999998 magnetization augmentation part 141.1455025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.7028 1.7028 0.7614 0.9480 free energy = -0.631934751629E+03 energy without entropy= -0.631928155978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7872 total energy-change (2. order) :-0.1090969E-03 (-0.8488521E-04) number of electron 919.9999998 magnetization augmentation part 141.1455025 magnetization free energy = -0.631934860725E+03 energy without entropy= -0.631928240078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93889 E6 (eV) : -16.3991 E8 (eV) : -12.5398 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 472183.16777472608.18672************ 0.14190 24.70598 0.51733 Hartree492147.96829492369.35562************ 0.04860 15.09860 0.27798 E(xc) -4066.56322 -4066.41724 -4074.08729 0.00018 0.06484 0.00082 Local ************************985996.13803 -0.18561 -39.51127 -0.79715 n-local 5116.90699 5147.10553 5201.64770 0.00472 -0.18630 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8.81374 9.52105 -0.001295 -0.012980 -1.348042 1.03775 10.70927 12.01874 -0.001039 0.007082 0.427633 7.15067 8.81346 9.52106 -0.017323 -0.052346 -1.375416 5.11307 10.70927 12.01839 -0.001228 0.007355 0.430099 11.22624 8.81350 9.52097 0.018392 -0.051104 -1.373826 9.18812 10.70926 12.01880 0.002626 0.003783 0.427505 1.03843 3.15884 7.59892 0.071142 -0.043474 1.506537 3.07532 1.23194 13.39019 -0.000016 0.002221 -0.030768 5.11245 3.15881 7.59896 -0.072181 -0.044334 1.509696 7.15067 1.23188 13.39027 0.001590 0.002713 -0.030697 9.18850 3.15829 7.60092 0.000997 -0.105614 1.678838 11.22616 1.23186 13.39023 -0.001526 0.003044 -0.030779 1.03691 6.95082 7.60122 -0.098559 0.054899 1.705001 3.07523 5.02265 13.39040 0.000081 0.004108 -0.033060 5.11401 6.95083 7.60144 0.101139 0.054088 1.700995 7.15063 5.02285 13.39034 -0.000905 0.002174 -0.032830 9.18848 6.95047 7.59883 -0.002473 0.021034 1.497625 11.22605 5.02286 13.39031 0.001304 0.002080 -0.032660 1.03800 10.74125 7.59863 0.019982 0.004429 1.474842 3.07528 8.81376 13.39029 0.000470 -0.001667 -0.031693 5.11298 10.74127 7.59864 -0.019999 0.005837 1.475685 7.15067 8.81380 13.39036 -0.001836 -0.000249 -0.031543 9.18847 10.74199 7.59888 0.000008 0.086075 1.506520 11.22605 8.81386 13.39026 0.001954 -0.000519 -0.031306 3.07523 3.12785 10.77397 -0.000134 0.046096 0.144788 1.03771 1.23206 10.76164 -0.001002 0.003324 -0.553292 7.15083 3.12767 10.77420 -0.006917 0.029505 0.142295 5.11292 1.23221 10.76139 0.002251 0.001165 -0.553233 11.22627 3.12772 10.77404 0.005096 0.029044 0.144558 9.18817 1.23214 10.76181 0.001724 -0.001090 -0.555157 3.07522 6.91818 10.77410 0.001205 0.021714 0.137939 1.03780 5.02266 10.76098 -0.000682 0.003214 -0.570351 7.15063 6.91853 10.77407 0.008134 0.011404 0.147009 5.11278 5.02240 10.76098 0.001905 0.006296 -0.570804 11.22618 6.91852 10.77386 -0.008550 0.012172 0.148345 9.18845 5.02257 10.76160 -0.000822 0.015203 -0.574655 3.07529 10.70942 10.77425 0.000826 0.003329 0.145586 1.03790 8.81392 10.76148 0.000702 0.009289 -0.560097 7.15128 10.70946 10.77437 -0.006848 0.028336 0.142234 5.11293 8.81381 10.76149 -0.000525 0.010179 -0.560187 11.22592 10.70937 10.77403 0.003711 0.029299 0.144688 9.18848 8.81419 10.76155 -0.001175 -0.002880 -0.560007 ----------------------------------------------------------------------------------- total drift: 0.000493 0.003433 -0.057098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.8737486430 eV energy without entropy= -660.8671279959 energy(sigma->0) = -660.87043832 d Force = 0.7401066E-01[ 0.614E-01, 0.866E-01] d Energy = 0.7460181E-01-0.591E-03 d Force = 0.1945198E+03[ 0.195E+03, 0.194E+03] d Ewald = 0.1945206E+03-0.776E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 6 ------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6128 total energy-change (2. order) :-0.1890732E-01 (-0.2695440E+00) number of electron 919.9999999 magnetization augmentation part 141.1652918 magnetization free energy = -0.631953658948E+03 energy without entropy= -0.631946960096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6651 total energy-change (2. order) :-0.6908587E-02 (-0.8187659E-02) number of electron 919.9999999 magnetization augmentation part 141.1407415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 1.0582 free energy = -0.631960567535E+03 energy without entropy= -0.631953671957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7796 total energy-change (2. order) :-0.2020875E-02 (-0.2208909E-02) number of electron 919.9999999 magnetization augmentation part 141.1466012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 0.9202 0.9202 free energy = -0.631962588410E+03 energy without entropy= -0.631955716406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7062 total energy-change (2. order) :-0.7583287E-04 (-0.2386355E-03) number of electron 919.9999999 magnetization augmentation part 141.1461477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 1.6516 1.6516 0.7569 free energy = -0.631962664243E+03 energy without entropy= -0.631955771276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6237 total energy-change (2. order) : 0.6838577E-04 (-0.1001193E-03) number of electron 919.9999999 magnetization augmentation part 141.1471681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 1.7128 1.7128 0.9102 0.7461 free energy = -0.631962595857E+03 energy without entropy= -0.631955702431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7541 total energy-change (2. order) :-0.4488486E-04 (-0.2432039E-04) number of electron 919.9999999 magnetization augmentation part 141.1471681 magnetization free energy = -0.631962640742E+03 energy without entropy= -0.631955739965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.2319 2 -72.2400 3 -72.2320 4 -72.2362 5 -72.2251 6 -72.2399 7 -72.2250 8 -72.2432 9 -72.2405 10 -72.2312 11 -72.2406 12 -72.2296 13 -72.2421 14 -72.2310 15 -72.2419 16 -72.2299 17 -91.6604 18 -91.6550 19 -91.6372 20 -91.6333 21 -91.6605 22 -91.6564 23 -91.6373 24 -91.6403 25 -91.6618 26 -91.6549 27 -91.6521 28 -91.6331 29 -91.6618 30 -91.6531 31 -91.6518 32 -91.6284 33 -91.6511 34 -91.6583 35 -91.6324 36 -91.6433 37 -91.6511 38 -91.6580 39 -91.6324 40 -91.6509 41 -91.6524 42 -91.6582 43 -91.6352 44 -91.6432 45 -91.6524 46 -91.6580 47 -91.6351 48 -91.6366 49-112.7675 50-112.8572 51-112.7792 52-112.8571 53-112.7788 54-112.8584 55-112.7969 56-112.8599 57-112.7924 58-112.8607 59-112.7922 60-112.8570 61-112.7881 62-112.8557 63-112.7780 64-112.8562 65-112.7778 66-112.8561 67 -95.3125 68 -96.3749 69 -95.3127 70 -96.3751 71 -95.3268 72 -96.3751 73 -95.3385 74 -96.3771 75 -95.3384 76 -96.3771 77 -95.3119 78 -96.3770 79 -95.2942 80 -96.3764 81 -95.2944 82 -96.3760 83 -95.3036 84 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-0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93874 E6 (eV) : -16.3991 E8 (eV) : -12.5396 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 472064.55809472517.76040************ 0.07199 25.24747 0.32171 Hartree492041.46670492281.19246************ 0.02478 15.36304 0.17845 E(xc) -4066.60310 -4066.39948 -4074.09155 0.00009 0.06576 0.00054 Local ************************985783.24883 -0.09434 -40.31071 -0.50147 n-local 5116.43147 5147.24016 5202.00108 0.00242 -0.16835 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0.649E-01 -.876E+03 -.769E-01 -.126E+00 0.880E+03 -.820E-02 0.924E-01 -.368E+01 -.740E-03 -.102E-02 -.264E-02 0.662E-02 -.194E+00 -.819E+03 -.117E-02 0.174E+00 0.816E+03 -.666E-02 0.275E-01 0.285E+01 0.955E-04 0.113E-02 0.225E-01 -.124E-01 0.425E-01 -.876E+03 0.653E-02 -.102E+00 0.880E+03 0.859E-02 0.905E-01 -.369E+01 0.246E-03 -.810E-03 -.196E-02 -.577E-01 -.144E+00 -.819E+03 0.614E-01 0.147E+00 0.816E+03 -.307E-02 -.468E-02 0.284E+01 -.475E-03 -.349E-03 0.210E-01 ----------------------------------------------------------------------------------------------- 0.267E-02 0.864E+01 -.706E+01 0.263E-12 -.111E-12 0.117E-10 -.378E-02 -.846E+01 0.739E+01 0.133E-02 -.175E+00 -.366E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53902 4.79059 3.07591 -0.006034 0.372998 0.012807 0.01102 1.94727 3.07596 0.013757 0.383431 0.040368 4.59572 4.79055 3.07596 0.008658 0.373891 0.012316 3.06743 1.94717 3.07591 -0.000521 0.374262 0.016598 7.65231 4.79034 3.07557 0.009630 0.379386 -0.040796 6.12382 1.94730 3.07598 -0.014004 0.383930 0.039773 10.70862 4.79035 3.07567 -0.009718 0.378844 -0.042269 9.18045 1.94748 3.07612 0.000809 0.392584 0.054127 1.53907 10.47694 3.07617 -0.013927 0.374566 0.059015 0.01102 7.63348 3.07592 0.021231 0.356465 0.008364 4.59577 10.47696 3.07613 0.014513 0.374243 0.059477 3.06743 7.63330 3.07569 0.000128 0.354801 -0.032946 7.65232 10.47671 3.07603 0.015249 0.355371 0.044414 6.12375 7.63348 3.07596 -0.020186 0.357247 0.008129 10.70861 10.47668 3.07602 -0.015077 0.356242 0.045048 9.18046 7.63362 3.07598 0.001095 0.361164 0.031379 1.53917 0.99760 1.49897 -0.000645 -0.186535 0.079509 0.01086 3.84087 1.49896 0.000150 -0.185310 0.073878 1.53923 0.99756 4.65276 0.025995 -0.158944 -0.139339 0.01061 3.84091 4.65235 -0.092940 -0.130658 -0.237921 4.59568 0.99758 1.49900 0.000795 -0.186034 0.079080 3.06740 3.84075 1.49899 -0.000012 -0.181756 0.081717 4.59565 0.99764 4.65280 -0.027010 -0.159914 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-0.184286 0.079305 7.65201 6.68403 4.65273 -0.059317 -0.190762 -0.135758 6.12398 9.52717 4.65268 0.041094 -0.237949 -0.133023 10.70882 6.68400 1.49893 0.000661 -0.182149 0.076484 9.18046 9.52729 1.49890 0.000063 -0.183298 0.072031 10.70884 6.68398 4.65277 0.062149 -0.190453 -0.139992 9.18048 9.52675 4.65230 -0.000874 -0.298382 -0.257038 3.07529 1.23173 9.51799 -0.000597 -0.026682 -1.342642 1.03762 3.12731 12.02221 0.000700 -0.009667 0.391991 7.15077 1.23172 9.51814 0.023648 -0.035726 -1.310751 5.11302 3.12726 12.02187 -0.000913 -0.009161 0.394752 11.22605 1.23177 9.51815 -0.023446 -0.036577 -1.310163 9.18833 3.12727 12.02210 0.000281 -0.007287 0.390227 3.07528 5.02261 9.51824 -0.000563 -0.068426 -1.267561 1.03765 6.91827 12.02183 -0.003203 0.006566 0.391763 7.15065 5.02270 9.51824 -0.004354 -0.018153 -1.280153 5.11304 6.91829 12.02185 0.002592 0.005776 0.391602 11.22612 5.02269 9.51827 0.004554 -0.018749 -1.279827 9.18831 6.91831 12.02182 0.000761 0.008174 0.395736 3.07530 8.81373 9.51817 -0.001017 -0.013235 -1.287626 1.03772 10.70920 12.02215 -0.000324 0.006365 0.390153 7.15070 8.81359 9.51818 -0.017600 -0.054147 -1.313914 5.11304 10.70920 12.02181 -0.000945 0.006425 0.392602 11.22615 8.81361 9.51813 0.018290 -0.052951 -1.312493 9.18823 10.70919 12.02217 0.001418 0.003433 0.389587 1.03812 3.15909 7.60037 0.071278 -0.043636 1.498059 3.07530 1.23185 13.38815 -0.000069 0.002410 -0.012362 5.11279 3.15908 7.60039 -0.072488 -0.044659 1.501305 7.15070 1.23182 13.38819 0.001764 0.002705 -0.012394 9.18848 3.15882 7.60137 0.001234 -0.106775 1.673883 11.22611 1.23181 13.38817 -0.001665 0.002854 -0.012423 1.03736 6.95055 7.60152 -0.099220 0.055076 1.701114 3.07526 5.02266 13.38825 0.000065 0.003697 -0.014139 5.11357 6.95055 7.60180 0.101416 0.054300 1.696588 7.15069 5.02277 13.38822 -0.000949 0.001880 -0.013943 9.18847 6.95037 7.60033 -0.002154 0.020790 1.488427 11.22606 5.02277 13.38820 0.001121 0.001770 -0.013895 1.03790 10.74123 7.60023 0.019854 0.004417 1.465458 3.07528 8.81374 13.38819 0.000241 -0.001624 -0.013061 5.11306 10.74123 7.60023 -0.020012 0.005875 1.466202 7.15070 8.81376 13.38823 -0.001725 -0.000091 -0.012799 9.18847 10.74159 7.60035 0.000200 0.086440 1.498127 11.22605 8.81379 13.38818 0.001776 -0.000143 -0.012730 3.07520 3.12762 10.77244 0.000493 0.048199 0.145621 1.03776 1.23190 10.76628 -0.001627 0.004015 -0.588734 7.15085 3.12753 10.77256 -0.006964 0.030336 0.143849 5.11297 1.23198 10.76615 0.001801 0.002934 -0.589370 11.22617 3.12755 10.77248 0.005525 0.030312 0.145063 9.18819 1.23195 10.76636 0.001453 -0.000070 -0.589860 3.07519 6.91819 10.77251 0.001324 0.021122 0.138743 1.03780 5.02261 10.76595 -0.000360 0.003033 -0.608442 7.15075 6.91837 10.77249 0.006971 0.012998 0.147797 5.11290 5.02248 10.76595 0.000461 0.004948 -0.608858 11.22612 6.91836 10.77239 -0.007890 0.013462 0.148200 9.18833 5.02257 10.76626 0.000224 0.013586 -0.610187 3.07523 10.70922 10.77258 0.000977 0.005303 0.147567 1.03785 8.81388 10.76619 0.000683 0.008632 -0.596206 7.15107 10.70924 10.77264 -0.005055 0.030305 0.144494 5.11297 8.81382 10.76620 -0.001115 0.008690 -0.596439 11.22599 10.70919 10.77247 0.002934 0.030529 0.145781 9.18835 8.81401 10.76623 0.000081 -0.001326 -0.595699 ----------------------------------------------------------------------------------- total drift: 0.000229 0.003818 -0.033414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.9013846024 eV energy without entropy= -660.8944838254 energy(sigma->0) = -660.89793421 d Force = 0.2756858E-01[ 0.244E-01, 0.307E-01] d Energy = 0.2763596E-01-0.674E-04 d Force = 0.9743898E+02[ 0.975E+02, 0.974E+02] d Ewald = 0.9743908E+02-0.972E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 7 ------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6208 total energy-change (2. order) :-0.9349692E-02 (-0.6735557E-01) number of electron 920.0000000 magnetization augmentation part 141.1583955 magnetization free energy = -0.631971945549E+03 energy without entropy= -0.631964990567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1735480E-02 (-0.2053993E-02) number of electron 920.0000000 magnetization augmentation part 141.1444856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 1.0521 free energy = -0.631973681029E+03 energy without entropy= -0.631966608095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7749 total energy-change (2. order) :-0.5178538E-03 (-0.5570361E-03) number of electron 920.0000000 magnetization augmentation part 141.1478593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 0.9158 0.9158 free energy = -0.631974198883E+03 energy without entropy= -0.631967156906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6982 total energy-change (2. order) :-0.2285343E-04 (-0.5953111E-04) number of electron 920.0000000 magnetization augmentation part 141.1478725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 1.6312 1.6312 0.7600 free energy = -0.631974221736E+03 energy without entropy= -0.631967165463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6186 total energy-change (2. order) : 0.1974258E-05 (-0.2440447E-04) number of electron 920.0000000 magnetization augmentation part 141.1482665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 1.7081 1.7081 0.9113 0.7467 free energy = -0.631974219762E+03 energy without entropy= -0.631967166878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7247 total energy-change (2. order) :-0.2222019E-04 (-0.6270219E-05) number of electron 920.0000000 magnetization augmentation part 141.1482665 magnetization free energy = -0.631974241982E+03 energy without entropy= -0.631967187195E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93867 E6 (eV) : -16.3991 E8 (eV) : -12.5396 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 472005.28216472472.49360************ 0.03704 25.51750 0.22422 Hartree491988.19685492237.06607************ 0.01287 15.49470 0.12872 E(xc) -4066.62147 -4066.38910 -4074.09213 0.00005 0.06624 0.00041 Local ************************985676.82136 -0.04871 -40.70891 -0.35396 n-local 5116.18688 5147.29924 5202.16370 0.00127 -0.15929 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9.51674 -0.000882 -0.013371 -1.257557 1.03770 10.70916 12.02385 0.000048 0.006016 0.371116 7.15072 8.81366 9.51674 -0.017736 -0.055039 -1.283479 5.11303 10.70917 12.02352 -0.000808 0.005970 0.373596 11.22611 8.81367 9.51672 0.018251 -0.053887 -1.282067 9.18828 10.70916 12.02386 0.000820 0.003258 0.370343 1.03797 3.15922 7.60110 0.071308 -0.043671 1.494013 3.07530 1.23180 13.38712 -0.000098 0.002506 -0.003270 5.11296 3.15921 7.60111 -0.072606 -0.044773 1.497304 7.15072 1.23178 13.38714 0.001854 0.002710 -0.003376 9.18847 3.15908 7.60160 0.001348 -0.107297 1.671502 11.22609 1.23178 13.38713 -0.001740 0.002770 -0.003382 1.03758 6.95041 7.60167 -0.099506 0.055150 1.699262 3.07527 5.02267 13.38718 0.000057 0.003516 -0.004802 5.11335 6.95041 7.60197 0.101507 0.054393 1.694480 7.15071 5.02272 13.38716 -0.000968 0.001739 -0.004615 9.18847 6.95032 7.60108 -0.001998 0.020670 1.484004 11.22606 5.02272 13.38715 0.001028 0.001624 -0.004628 1.03786 10.74121 7.60103 0.019771 0.004422 1.460996 3.07529 8.81373 13.38715 0.000125 -0.001601 -0.003870 5.11310 10.74122 7.60103 -0.020006 0.005903 1.461688 7.15072 8.81374 13.38716 -0.001668 0.000000 -0.003564 9.18846 10.74140 7.60109 0.000294 0.086607 1.494112 11.22606 8.81376 13.38714 0.001688 0.000050 -0.003571 3.07518 3.12750 10.77168 0.000795 0.049261 0.146055 1.03779 1.23183 10.76859 -0.001936 0.004368 -0.606127 7.15085 3.12746 10.77173 -0.006990 0.030758 0.144633 5.11299 1.23187 10.76853 0.001573 0.003819 -0.607070 11.22611 3.12747 10.77169 0.005737 0.030946 0.145314 9.18821 1.23185 10.76864 0.001317 0.000446 -0.606880 3.07518 6.91820 10.77171 0.001371 0.020836 0.139150 1.03781 5.02259 10.76843 -0.000207 0.002969 -0.627178 7.15080 6.91828 10.77170 0.006408 0.013801 0.148198 5.11296 5.02252 10.76843 -0.000246 0.004284 -0.627559 11.22609 6.91828 10.77165 -0.007570 0.014108 0.148135 9.18828 5.02257 10.76858 0.000736 0.012781 -0.627688 3.07520 10.70912 10.77175 0.001041 0.006294 0.148563 1.03783 8.81386 10.76855 0.000683 0.008311 -0.613921 7.15096 10.70913 10.77178 -0.004164 0.031309 0.145610 5.11299 8.81383 10.76855 -0.001414 0.007977 -0.614174 11.22603 10.70910 10.77169 0.002552 0.031152 0.146319 9.18828 8.81392 10.76857 0.000696 -0.000525 -0.613178 ----------------------------------------------------------------------------------- total drift: 0.000338 0.002671 -0.015088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.9129084627 eV energy without entropy= -660.9058536757 energy(sigma->0) = -660.90938107 d Force = 0.1143268E-01[ 0.107E-01, 0.122E-01] d Energy = 0.1152386E-01-0.912E-04 d Force = 0.4876372E+02[ 0.488E+02, 0.487E+02] d Ewald = 0.4876374E+02-0.237E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 8 ------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6224 total energy-change (2. order) :-0.4651159E-02 (-0.1684127E-01) number of electron 920.0000001 magnetization augmentation part 141.1542208 magnetization free energy = -0.631978870921E+03 energy without entropy= -0.631971786522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6655 total energy-change (2. order) :-0.4410188E-03 (-0.5132482E-03) number of electron 920.0000001 magnetization augmentation part 141.1468092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 1.0478 free energy = -0.631979311940E+03 energy without entropy= -0.631972165757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7730 total energy-change (2. order) :-0.1357547E-03 (-0.1398842E-03) number of electron 920.0000001 magnetization augmentation part 141.1486251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 0.9113 0.9113 free energy = -0.631979447694E+03 energy without entropy= -0.631972321534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6945 total energy-change (2. order) :-0.8667485E-05 (-0.1505461E-04) number of electron 920.0000001 magnetization augmentation part 141.1486864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 1.6178 1.6178 0.7609 free energy = -0.631979456362E+03 energy without entropy= -0.631972321904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6126 total energy-change (2. order) :-0.8740986E-05 (-0.6059164E-05) number of electron 920.0000001 magnetization augmentation part 141.1488599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 1.7110 1.7110 0.9093 0.7428 free energy = -0.631979465103E+03 energy without entropy= -0.631972333176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6417 total energy-change (2. order) :-0.1183539E-04 (-0.1646269E-05) number of electron 920.0000001 magnetization augmentation part 141.1488599 magnetization free energy = -0.631979476938E+03 energy without entropy= -0.631972344323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.2294 2 -72.2369 3 -72.2294 4 -72.2329 5 -72.2223 6 -72.2370 7 -72.2224 8 -72.2405 9 -72.2378 10 -72.2283 11 -72.2378 12 -72.2266 13 -72.2389 14 -72.2282 15 -72.2389 16 -72.2273 17 -91.6589 18 -91.6535 19 -91.6354 20 -91.6315 21 -91.6590 22 -91.6552 23 -91.6356 24 -91.6392 25 -91.6607 26 -91.6534 27 -91.6509 28 -91.6313 29 -91.6607 30 -91.6511 31 -91.6507 32 -91.6257 33 -91.6492 34 -91.6570 35 -91.6296 36 -91.6417 37 -91.6492 38 -91.6570 39 -91.6296 40 -91.6499 41 -91.6509 42 -91.6570 43 -91.6337 44 -91.6415 45 -91.6509 46 -91.6564 47 -91.6336 48 -91.6344 49-112.7638 50-112.8485 51-112.7754 52-112.8486 53-112.7753 54-112.8499 55-112.7936 56-112.8510 57-112.7884 58-112.8516 59-112.7886 60-112.8479 61-112.7841 62-112.8470 63-112.7739 64-112.8472 65-112.7742 66-112.8477 67 -95.3174 68 -96.3740 69 -95.3174 70 -96.3743 71 -95.3306 72 -96.3744 73 -95.3422 74 -96.3765 75 -95.3418 76 -96.3763 77 -95.3165 78 -96.3761 79 -95.2991 80 -96.3754 81 -95.2991 82 -96.3748 83 -95.3086 84 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0.002 -0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93863 E6 (eV) : -16.3991 E8 (eV) : -12.5395 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 471975.65165472449.84679************ 0.01957 25.65233 0.17555 Hartree491961.50970492214.94470************ 0.00692 15.56042 0.10390 E(xc) -4066.63072 -4066.38403 -4074.09249 0.00003 0.06648 0.00034 Local ************************985623.56013 -0.02588 -40.90785 -0.28031 n-local 5116.06261 5147.32690 5202.24247 0.00069 -0.15479 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0.513E-02 -.875E+03 -.327E-01 -.608E-01 0.879E+03 -.894E-02 0.877E-01 -.371E+01 -.199E-03 -.271E-03 -.718E-03 0.750E-02 -.144E+00 -.820E+03 -.116E-02 0.124E+00 0.817E+03 -.794E-02 0.274E-01 0.284E+01 0.344E-04 0.295E-03 0.576E-02 -.657E-02 -.775E-03 -.875E+03 0.210E-02 -.535E-01 0.879E+03 0.678E-02 0.860E-01 -.371E+01 0.636E-04 -.216E-03 -.540E-03 -.646E-01 -.148E+00 -.820E+03 0.667E-01 0.150E+00 0.817E+03 -.905E-03 -.259E-02 0.284E+01 -.122E-03 -.892E-04 0.540E-02 ----------------------------------------------------------------------------------------------- 0.358E-02 0.895E+01 -.718E+01 -.117E-12 -.121E-12 0.229E-10 -.361E-02 -.891E+01 0.724E+01 0.346E-03 -.434E-01 -.678E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53912 4.78961 3.07551 -0.009227 0.408871 0.016144 0.01093 1.94636 3.07552 0.016665 0.414563 0.038836 4.59569 4.78959 3.07552 0.010072 0.408933 0.015691 3.06742 1.94633 3.07551 -0.000311 0.402637 0.013792 7.65223 4.78954 3.07543 0.013067 0.402542 -0.040861 6.12392 1.94636 3.07553 -0.016773 0.414954 0.039120 10.70870 4.78954 3.07545 -0.013346 0.402448 -0.040492 9.18047 1.94641 3.07556 0.000337 0.428734 0.058192 1.53914 10.47603 3.07558 -0.016013 0.404645 0.060966 0.01093 7.63274 3.07552 0.025022 0.381106 0.012623 4.59571 10.47603 3.07557 0.016443 0.404360 0.060985 3.06742 7.63270 3.07546 -0.000292 0.372202 -0.027634 7.65224 10.47597 3.07554 0.017268 0.381340 0.045807 6.12390 7.63275 3.07553 -0.024681 0.381538 0.013080 10.70870 10.47596 3.07554 -0.017576 0.381793 0.046166 9.18047 7.63278 3.07553 0.000437 0.392087 0.032542 1.53916 0.99808 1.49908 -0.000557 -0.200358 0.066016 0.01089 3.84131 1.49908 -0.000576 -0.198490 0.062742 1.53918 0.99807 4.65168 0.026645 -0.174645 -0.124595 0.01083 3.84132 4.65157 -0.094340 -0.144887 -0.226788 4.59568 0.99807 1.49909 0.000635 -0.200224 0.065938 3.06742 3.84128 1.49909 0.000009 -0.197021 0.067757 4.59567 0.99809 4.65169 -0.027300 -0.175017 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-0.198348 0.064084 7.65216 6.68452 4.65167 -0.060333 -0.203875 -0.120342 6.12395 9.52772 4.65166 0.041004 -0.251732 -0.119387 10.70876 6.68451 1.49907 0.001658 -0.197335 0.063783 9.18047 9.52775 1.49906 0.000023 -0.196760 0.058849 10.70876 6.68451 4.65168 0.062443 -0.204159 -0.124331 9.18047 9.52762 4.65156 -0.000677 -0.315146 -0.248021 3.07529 1.23175 9.51597 -0.000418 -0.028262 -1.297896 1.03767 3.12728 12.02472 0.000376 -0.009949 0.364099 7.15075 1.23174 9.51601 0.023174 -0.036814 -1.265787 5.11301 3.12727 12.02439 -0.000560 -0.009680 0.366695 11.22606 1.23175 9.51601 -0.023175 -0.036895 -1.265218 9.18834 3.12727 12.02469 0.000206 -0.007761 0.360979 3.07529 5.02266 9.51603 -0.000465 -0.068429 -1.221973 1.03768 6.91822 12.02438 -0.003641 0.007153 0.363681 7.15072 5.02268 9.51603 -0.004369 -0.018023 -1.234976 5.11302 6.91822 12.02438 0.003497 0.006933 0.363498 11.22608 5.02268 9.51604 0.004456 -0.019171 -1.233987 9.18833 6.91823 12.02438 0.000195 0.008339 0.367168 3.07529 8.81372 9.51602 -0.000815 -0.013416 -1.242960 1.03769 10.70915 12.02470 0.000229 0.005843 0.361840 7.15073 8.81369 9.51602 -0.017788 -0.055449 -1.268609 5.11302 10.70915 12.02437 -0.000736 0.005741 0.364340 11.22609 8.81369 9.51601 0.018214 -0.054314 -1.267208 9.18831 10.70915 12.02471 0.000531 0.003170 0.360942 1.03789 3.15928 7.60146 0.071319 -0.043678 1.492042 3.07529 1.23177 13.38661 -0.000111 0.002557 0.001237 5.11305 3.15928 7.60147 -0.072660 -0.044819 1.495354 7.15073 1.23177 13.38662 0.001899 0.002717 0.001103 9.18847 3.15921 7.60171 0.001405 -0.107545 1.670348 11.22608 1.23176 13.38662 -0.001778 0.002732 0.001110 1.03770 6.95034 7.60175 -0.099639 0.055189 1.698375 3.07528 5.02268 13.38664 0.000054 0.003432 -0.000171 5.11324 6.95034 7.60206 0.101546 0.054441 1.693466 7.15072 5.02270 13.38663 -0.000975 0.001668 0.000023 9.18846 6.95030 7.60145 -0.001919 0.020616 1.481845 11.22606 5.02270 13.38662 0.000982 0.001553 -0.000023 1.03783 10.74121 7.60142 0.019729 0.004430 1.458815 3.07529 8.81373 13.38662 0.000068 -0.001581 0.000705 5.11312 10.74121 7.60143 -0.020001 0.005924 1.459483 7.15073 8.81373 13.38663 -0.001639 0.000054 0.001029 9.18846 10.74130 7.60146 0.000341 0.086692 1.492148 11.22606 8.81374 13.38662 0.001645 0.000154 0.000987 3.07517 3.12744 10.77129 0.000948 0.049796 0.146276 1.03780 1.23179 10.76975 -0.002093 0.004556 -0.614701 7.15086 3.12742 10.77132 -0.007004 0.030976 0.145027 5.11300 1.23181 10.76972 0.001466 0.004267 -0.615811 11.22609 3.12743 10.77130 0.005840 0.031271 0.145450 9.18821 1.23180 10.76977 0.001251 0.000714 -0.615279 3.07517 6.91820 10.77131 0.001398 0.020704 0.139353 1.03781 5.02258 10.76967 -0.000131 0.002941 -0.636426 7.15083 6.91824 10.77131 0.006128 0.014206 0.148398 5.11298 5.02255 10.76967 -0.000594 0.003958 -0.636786 11.22608 6.91824 10.77128 -0.007413 0.014436 0.148111 9.18825 5.02257 10.76975 0.000990 0.012386 -0.636315 3.07518 10.70907 10.77133 0.001077 0.006790 0.149057 1.03782 8.81385 10.76973 0.000684 0.008157 -0.622665 7.15091 10.70907 10.77134 -0.003727 0.031815 0.146165 5.11300 8.81383 10.76973 -0.001564 0.007629 -0.622948 11.22605 10.70906 10.77130 0.002364 0.031470 0.146594 9.18825 8.81388 10.76974 0.001003 -0.000121 -0.621811 ----------------------------------------------------------------------------------- total drift: 0.000322 0.001400 -0.007174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.9181032898 eV energy without entropy= -660.9109706747 energy(sigma->0) = -660.91453698 d Force = 0.5132589E-02[ 0.494E-02, 0.533E-02] d Energy = 0.5194827E-02-0.622E-04 d Force = 0.2439285E+02[ 0.244E+02, 0.244E+02] d Ewald = 0.2439285E+02-0.462E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 9 ------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.1049528E+00 (-0.3008222E+01) number of electron 919.9999997 magnetization augmentation part 141.1040563 magnetization free energy = -0.632084417929E+03 energy without entropy= -0.632077472380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6620 total energy-change (2. order) :-0.1089848E+00 (-0.1218379E+00) number of electron 919.9999997 magnetization augmentation part 141.1714180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 free energy = -0.632193402717E+03 energy without entropy= -0.632186587123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7533 total energy-change (2. order) :-0.2097761E-01 (-0.2375506E-01) number of electron 919.9999997 magnetization augmentation part 141.1518874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 0.8833 0.8833 free energy = -0.632214380327E+03 energy without entropy= -0.632207424404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7337 total energy-change (2. order) :-0.1867922E-02 (-0.4028719E-02) number of electron 919.9999997 magnetization augmentation part 141.1531194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.5488 1.5488 0.7298 free energy = -0.632216248248E+03 energy without entropy= -0.632209269970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6206 total energy-change (2. order) : 0.1633268E-02 (-0.1057964E-02) number of electron 919.9999997 magnetization augmentation part 141.1498788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 1.6987 1.6987 0.7466 0.9811 free energy = -0.632214614981E+03 energy without entropy= -0.632207477562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7250 total energy-change (2. order) :-0.3202778E-03 (-0.3969727E-03) number of electron 919.9999997 magnetization augmentation part 141.1498788 magnetization free energy = -0.632214935259E+03 energy without entropy= -0.632207815181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.2415 2 -72.2499 3 -72.2420 4 -72.2441 5 -72.2313 6 -72.2498 7 -72.2314 8 -72.2542 9 -72.2519 10 -72.2394 11 -72.2521 12 -72.2349 13 -72.2506 14 -72.2394 15 -72.2506 16 -72.2409 17 -91.6685 18 -91.6622 19 -91.6436 20 -91.6406 21 -91.6685 22 -91.6636 23 -91.6438 24 -91.6457 25 -91.6694 26 -91.6622 27 -91.6574 28 -91.6404 29 -91.6694 30 -91.6603 31 -91.6570 32 -91.6381 33 -91.6585 34 -91.6661 35 -91.6423 36 -91.6496 37 -91.6585 38 -91.6656 39 -91.6421 40 -91.6560 41 -91.6596 42 -91.6661 43 -91.6415 44 -91.6496 45 -91.6595 46 -91.6661 47 -91.6413 48 -91.6443 49-112.7623 50-112.8631 51-112.7733 52-112.8628 53-112.7723 54-112.8640 55-112.7882 56-112.8669 57-112.7869 58-112.8679 59-112.7852 60-112.8645 61-112.7823 62-112.8619 63-112.7735 64-112.8633 65-112.7717 66-112.8615 67 -95.3200 68 -96.3607 69 -95.3208 70 -96.3608 71 -95.3371 72 -96.3602 73 -95.3491 74 -96.3618 75 -95.3499 76 -96.3624 77 -95.3207 78 -96.3623 79 -95.3023 80 -96.3624 81 -95.3030 82 -96.3625 83 -95.3110 84 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0.001 -0.011 -0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93790 E6 (eV) : -16.3988 E8 (eV) : -12.5391 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 472368.78526472739.72126************ 0.24245 22.94384 0.79688 Hartree492326.23989492507.42108************ 0.08209 14.30706 0.41787 E(xc) -4066.35445 -4066.32866 -4073.95994 0.00032 0.06288 0.00119 Local ************************986321.51901 -0.31554 -36.98663 -1.21690 n-local 5116.89819 5145.86805 5201.22817 0.00823 -0.28389 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3.07533 8.81365 9.51619 -0.001677 -0.012234 -1.307937 1.03780 10.70941 12.01640 -0.002689 0.008362 0.401016 7.15049 8.81285 9.51601 -0.016130 -0.044215 -1.334854 5.11310 10.70942 12.01605 -0.001392 0.008916 0.403421 11.22650 8.81295 9.51587 0.017315 -0.043122 -1.333223 9.18796 10.70938 12.01649 0.005111 0.003388 0.401204 1.03941 3.15815 7.60770 0.070788 -0.043335 1.476029 3.07534 1.23210 13.39320 0.000114 0.003572 -0.030489 5.11141 3.15809 7.60779 -0.071703 -0.043989 1.478988 7.15063 1.23199 13.39334 0.001101 0.004116 -0.030275 9.18855 3.15674 7.61246 0.000749 -0.102828 1.638666 11.22622 1.23196 13.39327 -0.000941 0.004611 -0.030579 1.03552 6.95163 7.61318 -0.097315 0.055071 1.661893 3.07519 5.02265 13.39356 -0.000123 0.005384 -0.032939 5.11539 6.95164 7.61330 0.100328 0.054255 1.658627 7.15055 5.02299 13.39344 -0.001130 0.003870 -0.033187 9.18848 6.95077 7.60746 -0.002835 0.022533 1.467803 11.22605 5.02300 13.39339 0.001566 0.003825 -0.032830 1.03828 10.74132 7.60695 0.020470 0.005120 1.445716 3.07527 8.81378 13.39336 0.000680 -0.001014 -0.032183 5.11272 10.74136 7.60696 -0.020222 0.006440 1.446673 7.15061 8.81386 13.39349 -0.002055 0.000388 -0.031750 9.18848 10.74320 7.60762 -0.000239 0.085257 1.474938 11.22604 8.81396 13.39331 0.002094 0.000015 -0.031707 3.07529 3.12856 10.77728 -0.001092 0.037844 0.091745 1.03763 1.23231 10.75036 0.000674 0.003498 -0.480132 7.15076 3.12810 10.77767 -0.006161 0.026173 0.088347 5.11286 1.23257 10.74992 0.002098 -0.000090 -0.479075 11.22646 3.12820 10.77739 0.003859 0.025031 0.091990 9.18815 1.23243 10.75066 0.002158 -0.000895 -0.482764 3.07527 6.91832 10.77745 0.000894 0.021454 0.085820 1.03779 5.02276 10.74906 -0.001469 0.004598 -0.491044 7.15051 6.91888 10.77746 0.009117 0.009022 0.093947 5.11261 5.02231 10.74906 0.004312 0.009069 -0.491710 11.22621 6.91886 10.77710 -0.008694 0.010222 0.096629 9.18863 5.02266 10.75013 -0.002363 0.017833 -0.498858 3.07538 10.70977 10.77778 0.000451 0.001942 0.090215 1.03797 8.81405 10.75002 -0.000081 0.010544 -0.484958 7.15156 10.71002 10.77797 -0.009153 0.023110 0.086442 5.11286 8.81384 10.75003 0.001134 0.012620 -0.484991 11.22583 10.70986 10.77738 0.004608 0.025206 0.090581 9.18868 8.81445 10.75015 -0.002985 -0.004136 -0.485934 ----------------------------------------------------------------------------------- total drift: 0.001065 -0.061664 0.249189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -661.1528325734 eV energy without entropy= -661.1457124961 energy(sigma->0) = -661.14927253 d Force = 0.2353035E+00[ 0.199E+00, 0.271E+00] d Energy = 0.2347293E+00 0.574E-03 d Force =-0.3250623E+03[-0.325E+03,-0.325E+03] d Ewald =-0.3250630E+03 0.741E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.234729 1 .order -0.235303 -0.271174 -0.199433 (g-gl).g = 0.242E+01 g.g = 0.221E+01 gl.gl = 0.118E+01 g(Force) = 0.221E+01 g(Stress)= 0.000E+00 ortho =-0.206E+00 gamma = 2.03905 trial = 0.15142 opt step = 0.57236 (harmonic = 0.57236) maximal distance =0.04320279 next E = -661.430611 (d E = -0.51251) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 10 ------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5616 total energy-change (2. order) : 0.7892824E+00 (-0.2321130E+02) number of electron 920.0000010 magnetization augmentation part 141.0472411 magnetization free energy = -0.631425332558E+03 energy without entropy= -0.631418687271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6629 total energy-change (2. order) :-0.8823021E+00 (-0.9889113E+00) number of electron 920.0000010 magnetization augmentation part 141.2438549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 1.0026 free energy = -0.632307634636E+03 energy without entropy= -0.632301191181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.1698900E+00 (-0.1929138E+00) number of electron 920.0000010 magnetization augmentation part 141.1783931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 0.8740 0.8740 free energy = -0.632477524625E+03 energy without entropy= -0.632470848691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7396 total energy-change (2. order) :-0.1578397E-01 (-0.3307291E-01) number of electron 920.0000010 magnetization augmentation part 141.1673017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 1.4910 1.4910 0.7249 free energy = -0.632493308595E+03 energy without entropy= -0.632486588639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6229 total energy-change (2. order) : 0.1291848E-01 (-0.8288044E-02) number of electron 920.0000010 magnetization augmentation part 141.1535373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 1.6695 1.6695 0.7394 0.9759 free energy = -0.632480390116E+03 energy without entropy= -0.632473254176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7102 total energy-change (2. order) :-0.2469174E-02 (-0.3381329E-02) number of electron 920.0000010 magnetization augmentation part 141.1535373 magnetization free energy = -0.632482859290E+03 energy without entropy= -0.632475746631E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.2750 2 -72.2871 3 -72.2768 4 -72.2776 5 -72.2591 6 -72.2864 7 -72.2590 8 -72.2918 9 -72.2915 10 -72.2724 11 -72.2921 12 -72.2615 13 -72.2852 14 -72.2724 15 -72.2853 16 -72.2788 17 -91.6950 18 -91.6879 19 -91.6689 20 -91.6680 21 -91.6951 22 -91.6876 23 -91.6689 24 -91.6653 25 -91.6932 26 -91.6877 27 -91.6763 28 -91.6678 29 -91.6931 30 -91.6877 31 -91.6754 32 -91.6757 33 -91.6862 34 -91.6913 35 -91.6807 36 -91.6734 37 -91.6863 38 -91.6888 39 -91.6801 40 -91.6740 41 -91.6847 42 -91.6911 43 -91.6646 44 -91.6737 45 -91.6843 46 -91.6933 47 -91.6643 48 -91.6745 49-112.7615 50-112.9041 51-112.7710 52-112.9029 53-112.7672 54-112.9039 55-112.7769 56-112.9116 57-112.7862 58-112.9134 59-112.7786 60-112.9112 61-112.7809 62-112.9035 63-112.7758 64-112.9082 65-112.7679 66-112.8999 67 -95.3312 68 -96.3199 69 -95.3340 70 -96.3193 71 -95.3593 72 -96.3167 73 -95.3729 74 -96.3165 75 -95.3767 76 -96.3199 77 -95.3360 78 -96.3197 79 -95.3152 80 -96.3222 81 -95.3181 82 -96.3243 83 -95.3216 84 -96.3189 85 -77.0044 86 -77.0174 87 -77.0067 88 -77.0204 89 -77.0064 90 -77.0275 91 -77.0080 92 -77.0315 93 -77.0239 94 -77.0319 95 -77.0164 96 -77.0304 97 -77.0042 98 -77.0315 99 -77.0059 100 -77.0347 101 -76.9944 102 -77.0216 E-fermi : -0.1876 XC(G=0): -4.8406 alpha+bet : -5.0783 Fermi energy: -0.1876436231 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.2437 2.00000 2 -74.2387 2.00000 3 -74.2353 2.00000 4 -74.2324 2.00000 5 -74.2301 2.00000 6 -74.2300 2.00000 7 -74.2267 2.00000 8 -74.2241 2.00000 9 -74.2236 2.00000 10 -74.2192 2.00000 11 -74.2189 2.00000 12 -74.2155 2.00000 13 -74.2150 2.00000 14 -74.2068 2.00000 15 -74.2041 2.00000 16 -74.1998 2.00000 17 -38.6804 2.00000 18 -38.6516 2.00000 19 -38.6515 2.00000 20 -38.6212 2.00000 21 -38.6211 2.00000 22 -38.5996 2.00000 23 -38.5987 2.00000 24 -38.5521 2.00000 25 -38.5515 2.00000 26 -38.5507 2.00000 27 -38.5502 2.00000 28 -38.5315 2.00000 29 -38.5311 2.00000 30 -38.4945 2.00000 31 -38.4943 2.00000 32 -38.4825 2.00000 33 -38.4566 2.00000 34 -38.4543 2.00000 35 -38.4535 2.00000 36 -38.4529 2.00000 37 -38.4521 2.00000 38 -38.4515 2.00000 39 -38.4403 2.00000 40 -38.4401 2.00000 41 -38.4347 2.00000 42 -38.4339 2.00000 43 -38.4312 2.00000 44 -38.4311 2.00000 45 -38.4240 2.00000 46 -38.4174 2.00000 47 -38.4153 2.00000 48 -38.4152 2.00000 49 -38.4145 2.00000 50 -38.4128 2.00000 51 -38.4105 2.00000 52 -38.4080 2.00000 53 -38.4074 2.00000 54 -38.4035 2.00000 55 -38.3997 2.00000 56 -38.3957 2.00000 57 -38.3944 2.00000 58 -38.3937 2.00000 59 -38.3932 2.00000 60 -38.3806 2.00000 61 -38.2934 2.00000 62 -38.2644 2.00000 63 -38.2623 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113 -24.6486 2.00000 114 -24.6412 2.00000 115 -24.6249 2.00000 116 -24.6236 2.00000 117 -24.6227 2.00000 118 -24.6199 2.00000 119 -24.6188 2.00000 120 -24.6168 2.00000 121 -24.6162 2.00000 122 -24.6153 2.00000 123 -24.5965 2.00000 124 -24.5951 2.00000 125 -24.5922 2.00000 126 -24.5897 2.00000 127 -24.5884 2.00000 128 -24.5820 2.00000 129 -24.5797 2.00000 130 -24.5795 2.00000 131 -24.5788 2.00000 132 -24.5773 2.00000 133 -24.5765 2.00000 134 -24.5755 2.00000 135 -24.5739 2.00000 136 -24.5735 2.00000 137 -24.5720 2.00000 138 -24.5717 2.00000 139 -24.5713 2.00000 140 -24.5705 2.00000 141 -24.5695 2.00000 142 -24.5680 2.00000 143 -24.5669 2.00000 144 -24.5665 2.00000 145 -24.5656 2.00000 146 -24.5639 2.00000 147 -24.5634 2.00000 148 -24.5617 2.00000 149 -24.5607 2.00000 150 -24.5582 2.00000 151 -24.5572 2.00000 152 -24.5562 2.00000 153 -24.5518 2.00000 154 -24.5482 2.00000 155 -21.2679 2.00000 156 -20.6419 2.00000 157 -20.6403 2.00000 158 -20.5353 2.00000 159 -20.5342 2.00000 160 -20.1007 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2.00000 257 -6.5217 2.00000 258 -6.5213 2.00000 259 -6.5192 2.00000 260 -6.5164 2.00000 261 -6.4864 2.00000 262 -6.4859 2.00000 263 -6.0841 2.00000 264 -6.0830 2.00000 265 -5.9319 2.00000 266 -5.9299 2.00000 267 -5.9285 2.00000 268 -5.9273 2.00000 269 -5.8892 2.00000 270 -5.8855 2.00000 271 -5.8630 2.00000 272 -5.8616 2.00000 273 -5.7969 2.00000 274 -5.7913 2.00000 275 -5.7852 2.00000 276 -5.7840 2.00000 277 -5.7634 2.00000 278 -5.7607 2.00000 279 -5.6769 2.00000 280 -5.6768 2.00000 281 -5.6746 2.00000 282 -5.6743 2.00000 283 -5.6226 2.00000 284 -5.6218 2.00000 285 -5.6098 2.00000 286 -5.6090 2.00000 287 -5.4708 2.00000 288 -5.4702 2.00000 289 -5.3273 2.00000 290 -5.2241 2.00000 291 -5.2189 2.00000 292 -5.2173 2.00000 293 -5.2113 2.00000 294 -5.2092 2.00000 295 -5.2067 2.00000 296 -5.2017 2.00000 297 -5.1996 2.00000 298 -5.1816 2.00000 299 -5.1815 2.00000 300 -5.1802 2.00000 301 -5.1775 2.00000 302 -4.9163 2.00000 303 -4.9143 2.00000 304 -4.7411 2.00000 305 -4.7083 2.00000 306 -4.7050 2.00000 307 -4.6961 2.00000 308 -4.6951 2.00000 309 -4.6775 2.00000 310 -4.6697 2.00000 311 -4.6562 2.00000 312 -4.6506 2.00000 313 -4.6348 2.00000 314 -4.6319 2.00000 315 -4.6079 2.00000 316 -4.6070 2.00000 317 -4.6012 2.00000 318 -4.5668 2.00000 319 -4.5637 2.00000 320 -4.5602 2.00000 321 -4.5457 2.00000 322 -4.5450 2.00000 323 -4.5349 2.00000 324 -4.5330 2.00000 325 -4.5282 2.00000 326 -4.4909 2.00000 327 -4.4602 2.00000 328 -4.3861 2.00000 329 -4.3844 2.00000 330 -4.3472 2.00000 331 -4.3457 2.00000 332 -4.2732 2.00000 333 -4.2701 2.00000 334 -4.1181 2.00000 335 -4.1170 2.00000 336 -4.1163 2.00000 337 -4.1160 2.00000 338 -3.9630 2.00000 339 -3.9208 2.00000 340 -3.9195 2.00000 341 -3.9194 2.00000 342 -3.8833 2.00000 343 -3.8823 2.00000 344 -3.8698 2.00000 345 -3.8673 2.00000 346 -3.8518 2.00000 347 -3.8508 2.00000 348 -3.8496 2.00000 349 -3.8479 2.00000 350 -3.8437 2.00000 351 -3.8401 2.00000 352 -3.8244 2.00000 353 -3.8219 2.00000 354 -3.8140 2.00000 355 -3.8080 2.00000 356 -3.7874 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93574 E6 (eV) : -16.3979 E8 (eV) : -12.5379 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 473460.45725473536.04989************ 0.87059 15.86121 2.53102 Hartree493332.72667493310.90412************ 0.29586 10.83408 1.28730 E(xc) -4065.66348 -4066.26422 -4073.69464 0.00110 0.05249 0.00361 Local ************************988245.16198 -1.13500 -26.50907 -3.82608 n-local 5119.87073 5142.14671 5198.70538 0.02994 -0.57886 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0.147E+01 -.897E+03 -.821E+00 -.168E+01 0.900E+03 0.102E-01 0.207E+00 -.337E+01 0.271E-02 0.767E-02 -.222E-01 -.489E-01 -.117E+01 -.803E+03 0.362E-01 0.117E+01 0.800E+03 0.210E-01 0.295E-01 0.307E+01 0.688E-03 -.883E-02 -.184E+00 -.114E+00 0.120E+01 -.897E+03 0.923E-01 -.141E+01 0.900E+03 0.337E-01 0.204E+00 -.342E+01 -.761E-03 0.694E-02 -.253E-01 0.951E-01 -.411E+00 -.802E+03 -.789E-01 0.447E+00 0.799E+03 -.327E-01 -.513E-01 0.311E+01 0.119E-02 -.517E-03 -.171E+00 ----------------------------------------------------------------------------------------------- 0.105E-01 0.114E+01 -.197E+02 -.164E-12 -.410E-12 0.406E-10 0.589E-02 -.377E+01 0.148E+02 -.128E-01 0.242E+01 0.563E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53721 4.81693 3.08245 0.056703 -0.528879 -0.149854 0.01290 1.97265 3.08362 -0.051113 -0.407159 0.001056 4.59643 4.81640 3.08298 -0.029641 -0.511074 -0.148969 3.06746 1.97109 3.08239 -0.002843 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3.07521 8.81394 13.41209 0.002317 0.000279 -0.129266 5.11162 10.74176 7.62235 -0.020664 0.007248 1.409676 7.15029 8.81423 13.41255 -0.003250 0.000746 -0.128929 9.18854 10.74847 7.62477 -0.001931 0.080368 1.426973 11.22600 8.81456 13.41192 0.003485 -0.001166 -0.128604 3.07559 3.13167 10.79391 -0.007118 0.008139 -0.065200 1.03715 1.23376 10.69646 0.009615 0.000821 -0.104536 7.15049 3.12997 10.79533 -0.004120 0.014167 -0.074874 5.11247 1.23470 10.69489 0.003856 -0.010888 -0.097244 11.22749 3.13033 10.79432 -0.002200 0.008971 -0.062422 9.18797 1.23418 10.69751 0.004786 -0.004637 -0.110069 3.07555 6.91865 10.79453 -0.000730 0.023385 -0.068772 1.03773 5.02325 10.69178 -0.005044 0.007539 -0.082564 7.14962 6.92066 10.79457 0.018109 -0.004787 -0.063779 5.11157 5.02164 10.69175 0.019560 0.020419 -0.084366 11.22659 6.92059 10.79329 -0.012652 -0.001092 -0.052245 9.18971 5.02292 10.69560 -0.013503 0.032192 -0.112306 3.07594 10.71173 10.79570 -0.001621 -0.011321 -0.079187 1.03839 8.81461 10.69522 -0.001847 0.018459 -0.098236 7.15337 10.71266 10.79638 -0.025757 0.001109 -0.085244 5.11247 8.81388 10.69526 0.008972 0.027050 -0.097379 11.22524 10.71209 10.79429 0.011054 0.009470 -0.069982 9.18986 8.81604 10.69568 -0.015278 -0.013719 -0.105491 ----------------------------------------------------------------------------------- total drift: 0.003592 -0.208521 0.744096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -661.4186024854 eV energy without entropy= -661.4114898261 energy(sigma->0) = -661.41504616 d Force = 0.2742079E+00[-0.599E-02, 0.554E+00] d Energy = 0.2657699E+00 0.844E-02 d Force =-0.8992292E+03[-0.896E+03,-0.902E+03] d Ewald =-0.8992463E+03 0.172E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 11 ------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6288 total energy-change (2. order) :-0.4200647E+00 (-0.3038577E+01) number of electron 920.0000013 magnetization augmentation part 141.1309846 magnetization free energy = -0.632900454838E+03 energy without entropy= -0.632892936154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6673 total energy-change (2. order) :-0.6215244E-01 (-0.7785853E-01) number of electron 920.0000013 magnetization augmentation part 141.1669445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 1.1033 free energy = -0.632962607278E+03 energy without entropy= -0.632954041834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8022 total energy-change (2. order) :-0.2945074E-01 (-0.3135823E-01) number of electron 920.0000013 magnetization augmentation part 141.1393576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7469 0.7469 0.7469 free energy = -0.632992058022E+03 energy without entropy= -0.632983942729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6744 total energy-change (2. order) : 0.1792055E-03 (-0.1623934E-02) number of electron 920.0000013 magnetization augmentation part 141.1419444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0610 1.2393 1.2393 0.7044 free energy = -0.632991878816E+03 energy without entropy= -0.632983432603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6233 total energy-change (2. order) : 0.1383192E-02 (-0.8332960E-03) number of electron 920.0000013 magnetization augmentation part 141.1417082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 1.6897 1.6897 0.8392 0.6909 free energy = -0.632990495625E+03 energy without entropy= -0.632982071443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6415 total energy-change (2. order) :-0.9561159E-03 (-0.9501856E-03) number of electron 920.0000013 magnetization augmentation part 141.1417082 magnetization free energy = -0.632991451740E+03 energy without entropy= -0.632982951364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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0.002 -0.051 -0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.93758 E6 (eV) : -16.3993 E8 (eV) : -12.5383 % E8 : 43.33 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 473611.15123473577.88245************ 0.64162 15.82759 2.51806 Hartree493468.33286493393.28108************ 0.21953 10.75581 1.28021 E(xc) -4065.36676 -4066.16245 -4073.55546 0.00080 0.05263 0.00363 Local ************************988430.99840 -0.83865 -26.46154 -3.80701 n-local 5119.58049 5139.09825 5198.63187 0.02120 -0.58148 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0.164E+01 -.900E+03 -.811E+00 -.187E+01 0.903E+03 0.124E-01 0.225E+00 -.336E+01 0.115E-03 0.453E-02 -.204E-01 -.741E-01 -.125E+01 -.803E+03 0.607E-01 0.124E+01 0.800E+03 0.225E-01 0.284E-01 0.303E+01 0.649E-03 -.220E-02 -.102E+00 -.946E-01 0.140E+01 -.900E+03 0.718E-01 -.162E+01 0.903E+03 0.336E-01 0.224E+00 -.341E+01 0.115E-03 0.460E-02 -.203E-01 0.103E+00 -.526E+00 -.802E+03 -.857E-01 0.566E+00 0.799E+03 -.323E-01 -.549E-01 0.308E+01 0.355E-03 -.455E-03 -.970E-01 ----------------------------------------------------------------------------------------------- -.161E-01 0.181E+01 -.138E+02 0.415E-12 0.187E-13 -.284E-11 0.967E-02 -.145E+01 0.120E+02 0.604E-02 -.323E+00 0.195E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53767 4.81364 3.08144 0.047898 -0.456804 -0.120231 0.01251 1.97065 3.08444 -0.046108 -0.354764 0.001264 4.59617 4.81326 3.08203 -0.027707 -0.442946 -0.121169 3.06743 1.96962 3.08329 -0.001981 -0.300763 0.015053 7.65317 4.81326 3.07539 -0.054195 -0.220521 -0.098240 6.12233 1.97103 3.08466 0.044649 -0.354430 -0.007872 10.70755 4.81323 3.07649 0.057826 -0.226674 -0.120318 9.18025 1.97271 3.08611 0.005058 -0.442660 -0.067398 1.53780 10.50005 3.08776 0.028026 -0.347461 -0.011497 0.01253 7.65400 3.08150 -0.056795 -0.268916 -0.116055 4.59706 10.50031 3.08728 -0.026555 -0.347025 -0.004314 3.06759 7.65303 3.07625 0.004219 -0.143313 -0.168111 7.65383 10.49711 3.08517 -0.029586 -0.283402 -0.026378 6.12151 7.65415 3.08196 0.066979 -0.265979 -0.124098 10.70704 10.49673 3.08512 0.035449 -0.278033 -0.022369 9.18047 7.65469 3.08376 0.006418 -0.386234 -0.053259 1.53928 0.98545 1.50193 -0.002332 0.149497 0.225968 0.01051 3.82923 1.50108 0.011632 0.131975 0.154464 1.54105 0.98625 4.66410 0.003190 0.195671 -0.227182 0.00369 3.83211 4.65547 -0.026192 0.195396 -0.229170 4.59564 0.98525 1.50232 0.002827 0.155676 0.220436 3.06711 3.82807 1.50221 0.000856 0.163264 0.201821 4.59420 0.98724 4.66470 -0.008593 0.186138 -0.233218 3.06630 3.82854 4.66984 0.008877 0.195719 -0.264016 7.65213 0.98596 1.50196 0.002688 0.163021 0.270535 6.12418 3.82867 1.50057 -0.021576 0.140765 0.161846 7.65140 0.98633 4.67021 -0.014102 0.174955 -0.216174 6.13215 3.83312 4.65548 0.012468 0.190017 -0.236424 10.70885 0.98607 1.50244 -0.006052 0.158839 0.264994 9.18029 3.82794 1.49930 0.004879 0.135698 0.103022 10.70896 0.98596 4.67094 0.019973 0.177699 -0.230612 9.18056 3.83689 4.63565 -0.007757 0.187114 -0.120740 1.53959 6.67193 1.49830 -0.016292 0.144282 0.118230 0.01132 9.51524 1.50173 -0.004189 0.179271 0.235841 1.54572 6.66656 4.63278 0.009191 0.156878 -0.089664 0.00893 9.51165 4.66400 -0.024310 0.113536 -0.218950 4.59613 6.67173 1.49824 0.005738 0.140531 0.126417 3.06689 9.51572 1.50262 0.007015 0.211699 0.244491 4.58867 6.66700 4.63518 -0.013120 0.148406 -0.118568 3.06797 9.51632 4.67198 -0.004619 0.103951 -0.250210 7.65240 6.67285 1.50191 -0.006366 0.186632 0.157522 6.12432 9.51608 1.50135 -0.006955 0.169909 0.240354 7.64730 6.67126 4.66361 -0.019588 0.133642 -0.257409 6.12593 9.51170 4.66349 0.022402 0.117526 -0.216214 10.70981 6.67175 1.50102 -0.014272 0.192737 0.171062 9.18038 9.51537 1.50054 0.001565 0.148591 0.210835 10.71249 6.67070 4.66398 0.032090 0.140859 -0.261807 9.18056 9.50411 4.65452 -0.002734 0.142194 -0.190024 3.07524 1.23070 9.49507 -0.003163 -0.001836 -1.277101 1.03681 3.12751 11.99703 0.004279 -0.005578 0.345907 7.15223 1.23008 9.49826 0.023386 -0.013917 -1.261924 5.11304 3.12686 11.99659 -0.003103 -0.001611 0.349294 11.22494 1.23061 9.49844 -0.021464 -0.024839 -1.261077 9.18830 3.12712 11.99570 0.001419 0.006144 0.360827 3.07516 5.01915 9.50112 -0.002151 -0.045931 -1.238749 1.03721 6.91939 11.99596 0.009892 -0.002946 0.349368 7.14945 5.02219 9.50072 -0.000037 -0.016794 -1.237022 5.11335 6.91948 11.99627 -0.016568 -0.009680 0.350679 11.22699 5.02211 9.50105 0.002615 -0.010144 -1.247395 9.18804 6.91999 11.99614 0.009044 0.004110 0.358432 3.07539 8.81332 9.49963 -0.002861 -0.007615 -1.238390 1.03798 10.71043 11.99618 -0.009671 0.013096 0.348670 7.14962 8.81005 9.49856 -0.009533 -0.019377 -1.266056 5.11333 10.71048 11.99578 -0.002026 0.014325 0.351195 11.22798 8.81043 9.49804 0.013103 -0.017286 -1.264647 9.18708 10.71014 11.99658 0.015982 -0.001295 0.351986 1.04501 3.15411 7.64364 0.062813 -0.039220 1.368842 3.07548 1.23318 13.41257 0.000890 0.003929 -0.143741 5.10548 3.15389 7.64401 -0.062029 -0.038310 1.370277 7.15032 1.23280 13.41311 -0.000624 0.006135 -0.141188 9.18878 3.14792 7.66399 -0.001507 -0.081196 1.466982 11.22668 1.23270 13.41283 0.001330 0.008080 -0.142268 1.02761 6.95631 7.66698 -0.082829 0.044892 1.474577 3.07490 5.02268 13.41390 -0.000160 0.009374 -0.148927 5.12327 6.95633 7.66649 0.088838 0.043750 1.475897 7.14999 5.02401 13.41344 -0.001287 0.007232 -0.149392 9.18847 6.95255 7.64267 -0.005254 0.021920 1.369051 11.22605 5.02404 13.41324 0.003141 0.007468 -0.148418 1.03994 10.74175 7.64039 0.021174 0.002775 1.352458 3.07523 8.81396 13.41316 0.002496 -0.002486 -0.146058 5.11124 10.74190 7.64046 -0.019589 0.003428 1.354045 7.15021 8.81428 13.41367 -0.003100 -0.001549 -0.146484 9.18852 10.75010 7.64331 -0.001808 0.069088 1.368436 11.22603 8.81463 13.41298 0.003657 -0.003627 -0.145744 3.07555 3.13218 10.79542 -0.007064 0.003954 -0.153957 1.03720 1.23397 10.68796 0.010485 -0.001567 -0.056520 7.15041 3.13039 10.79688 -0.002855 0.009891 -0.161901 5.11246 1.23487 10.68632 0.003032 -0.012096 -0.048518 11.22761 3.13072 10.79591 -0.003815 0.005118 -0.150576 9.18800 1.23437 10.68905 0.004693 -0.007022 -0.061200 3.07558 6.91896 10.79606 -0.001092 0.018196 -0.156050 1.03766 5.02341 10.68307 -0.004322 0.004937 -0.032067 7.14971 6.92084 10.79616 0.017105 -0.007603 -0.153465 5.11165 5.02178 10.68302 0.018785 0.017319 -0.033702 11.22649 6.92081 10.79489 -0.011084 -0.003909 -0.142360 9.18970 5.02332 10.68692 -0.013394 0.028327 -0.061991 3.07600 10.71187 10.79723 -0.002449 -0.013146 -0.168147 1.03843 8.81490 10.68666 -0.003389 0.014901 -0.048696 7.15332 10.71303 10.79791 -0.025410 -0.002201 -0.173568 5.11252 8.81419 10.68672 0.009742 0.023012 -0.047644 11.22529 10.71250 10.79579 0.010869 0.005139 -0.157991 9.18985 8.81610 10.68709 -0.015073 -0.015921 -0.056456 ----------------------------------------------------------------------------------- total drift: -0.000410 0.041256 0.243285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -661.9290332170 eV energy without entropy= -661.9205328407 energy(sigma->0) = -661.92478303 d Force = 0.5164837E+00[ 0.482E+00, 0.551E+00] d Energy = 0.5104307E+00 0.605E-02 d Force =-0.1104136E+03[-0.110E+03,-0.110E+03] d Ewald =-0.1104163E+03 0.268E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.510431 1 .order -0.516484 -0.550600 -0.482368 (g-gl).g = 0.536E+00 g.g = 0.234E+01 gl.gl = 0.221E+01 g(Force) = 0.234E+01 g(Stress)= 0.000E+00 ortho =-0.142E-01 gamma = 0.24237 trial = 0.23561 opt step = 0.94243 (harmonic = 1.90124) maximal distance =0.08811216 next E = -663.640139 (d E = -2.22154) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 12 ------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5968 total energy-change (2. order) :-0.1828878E+00 (-0.2745293E+02) number of electron 920.0000005 magnetization augmentation part 141.0635300 magnetization free energy = -0.633173383388E+03 energy without entropy= -0.633165234776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6646 total energy-change (2. order) :-0.6382425E+00 (-0.7925101E+00) number of electron 920.0000005 magnetization augmentation part 141.2878876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 1.0563 free energy = -0.633811625842E+03 energy without entropy= -0.633809208123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8074 total energy-change (2. order) :-0.3227650E+00 (-0.3500234E+00) number of electron 920.0000005 magnetization augmentation part 141.1666343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7826 0.7826 0.7826 free energy = -0.634134390875E+03 energy without entropy= -0.634129532272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6558 total energy-change (2. order) :-0.1070935E-02 (-0.1804457E-01) number of electron 920.0000005 magnetization augmentation part 141.1493095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 0.7837 1.2397 1.2397 free energy = -0.634135461811E+03 energy without entropy= -0.634132014997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6363 total energy-change (2. order) : 0.1100206E-01 (-0.9544023E-02) number of electron 920.0000005 magnetization augmentation part 141.1604541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 1.6050 1.6050 0.8129 0.8129 free energy = -0.634124459749E+03 energy without entropy= -0.634121155280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6432 total energy-change (2. order) :-0.4815270E-02 (-0.6307637E-02) number of electron 920.0000005 magnetization augmentation part 141.1604541 magnetization free energy = -0.634129275020E+03 energy without entropy= -0.634126576277E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.3009 2 -72.3163 3 -72.3018 4 -72.3113 5 -72.2933 6 -72.3164 7 -72.2932 8 -72.3196 9 -72.3201 10 -72.3023 11 -72.3205 12 -72.2976 13 -72.3176 14 -72.3024 15 -72.3177 16 -72.3039 17 -91.7350 18 -91.7301 19 -91.7288 20 -91.7286 21 -91.7353 22 -91.7321 23 -91.7288 24 -91.7249 25 -91.7374 26 -91.7299 27 -91.7342 28 -91.7288 29 -91.7370 30 -91.7269 31 -91.7335 32 -91.7346 33 -91.7264 34 -91.7342 35 -91.7364 36 -91.7313 37 -91.7268 38 -91.7349 39 -91.7362 40 -91.7321 41 -91.7295 42 -91.7342 43 -91.7251 44 -91.7317 45 -91.7295 46 -91.7328 47 -91.7249 48 -91.7318 49-112.7734 50-112.8228 51-112.7794 52-112.8223 53-112.7761 54-112.8244 55-112.7876 56-112.8313 57-112.7950 58-112.8320 59-112.7897 60-112.8275 61-112.7879 62-112.8196 63-112.7847 64-112.8219 65-112.7793 66-112.8177 67 -95.6056 68 -96.2544 69 -95.6076 70 -96.2533 71 -95.6400 72 -96.2523 73 -95.6553 74 -96.2507 75 -95.6565 76 -96.2519 77 -95.6094 78 -96.2528 79 -95.5877 80 -96.2529 81 -95.5882 82 -96.2544 83 -95.5929 84 -96.2523 85 -76.7967 86 -76.8032 87 -76.7922 88 -76.8045 89 -76.7917 90 -76.8205 91 -76.7933 92 -76.8241 93 -76.8106 94 -76.8240 95 -76.8060 96 -76.8190 97 -76.7857 98 -76.8214 99 -76.7858 100 -76.8209 101 -76.7789 102 -76.8046 E-fermi : -0.1815 XC(G=0): -4.8750 alpha+bet : -5.0783 Fermi energy: -0.1815304700 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.2745 2.00000 2 -74.2683 2.00000 3 -74.2660 2.00000 4 -74.2648 2.00000 5 -74.2605 2.00000 6 -74.2604 2.00000 7 -74.2566 2.00000 8 -74.2565 2.00000 9 -74.2528 2.00000 10 -74.2505 2.00000 11 -74.2491 2.00000 12 -74.2466 2.00000 13 -74.2437 2.00000 14 -74.2410 2.00000 15 -74.2394 2.00000 16 -74.2346 2.00000 17 -38.7170 2.00000 18 -38.6905 2.00000 19 -38.6901 2.00000 20 -38.6573 2.00000 21 -38.6570 2.00000 22 -38.6390 2.00000 23 -38.6385 2.00000 24 -38.5877 2.00000 25 -38.5875 2.00000 26 -38.5869 2.00000 27 -38.5867 2.00000 28 -38.5691 2.00000 29 -38.5684 2.00000 30 -38.5301 2.00000 31 -38.5300 2.00000 32 -38.5215 2.00000 33 -38.4949 2.00000 34 -38.4927 2.00000 35 -38.4919 2.00000 36 -38.4913 2.00000 37 -38.4901 2.00000 38 -38.4900 2.00000 39 -38.4769 2.00000 40 -38.4764 2.00000 41 -38.4728 2.00000 42 -38.4728 2.00000 43 -38.4692 2.00000 44 -38.4690 2.00000 45 -38.4645 2.00000 46 -38.4556 2.00000 47 -38.4539 2.00000 48 -38.4527 2.00000 49 -38.4525 2.00000 50 -38.4502 2.00000 51 -38.4494 2.00000 52 -38.4435 2.00000 53 -38.4432 2.00000 54 -38.4429 2.00000 55 -38.4404 2.00000 56 -38.4327 2.00000 57 -38.4321 2.00000 58 -38.4315 2.00000 59 -38.4310 2.00000 60 -38.4163 2.00000 61 -38.3305 2.00000 62 -38.3014 2.00000 63 -38.2993 2.00000 64 -38.2698 2.00000 65 -24.8008 2.00000 66 -24.7848 2.00000 67 -24.7842 2.00000 68 -24.7832 2.00000 69 -24.7826 2.00000 70 -24.7808 2.00000 71 -24.7799 2.00000 72 -24.7650 2.00000 73 -24.7646 2.00000 74 -24.7450 2.00000 75 -24.7447 2.00000 76 -24.7415 2.00000 77 -24.7406 2.00000 78 -24.6951 2.00000 79 -24.6929 2.00000 80 -24.6818 2.00000 81 -24.6816 2.00000 82 -24.6538 2.00000 83 -24.6416 2.00000 84 -24.6412 2.00000 85 -24.6393 2.00000 86 -24.6388 2.00000 87 -24.6382 2.00000 88 -24.6376 2.00000 89 -24.6363 2.00000 90 -24.6338 2.00000 91 -24.6319 2.00000 92 -24.6308 2.00000 93 -24.6304 2.00000 94 -24.6301 2.00000 95 -24.6293 2.00000 96 -24.6289 2.00000 97 -24.6271 2.00000 98 -24.6234 2.00000 99 -24.6230 2.00000 100 -24.6217 2.00000 101 -24.6211 2.00000 102 -24.6193 2.00000 103 -24.6188 2.00000 104 -24.6175 2.00000 105 -24.6145 2.00000 106 -24.6120 2.00000 107 -24.6108 2.00000 108 -24.6095 2.00000 109 -24.6083 2.00000 110 -24.6063 2.00000 111 -24.6058 2.00000 112 -24.6011 2.00000 113 -24.5980 2.00000 114 -24.5947 2.00000 115 -24.5910 2.00000 116 -24.5874 2.00000 117 -24.5865 2.00000 118 -24.5849 2.00000 119 -24.5830 2.00000 120 -24.5828 2.00000 121 -24.5778 2.00000 122 -24.5776 2.00000 123 -24.5769 2.00000 124 -24.5686 2.00000 125 -24.5675 2.00000 126 -24.5662 2.00000 127 -24.5657 2.00000 128 -24.5656 2.00000 129 -24.5640 2.00000 130 -24.5633 2.00000 131 -24.5613 2.00000 132 -24.5600 2.00000 133 -24.5592 2.00000 134 -24.5584 2.00000 135 -24.5579 2.00000 136 -24.5572 2.00000 137 -24.5571 2.00000 138 -24.5566 2.00000 139 -24.5563 2.00000 140 -24.5558 2.00000 141 -24.5552 2.00000 142 -24.5546 2.00000 143 -24.5533 2.00000 144 -24.5524 2.00000 145 -24.5516 2.00000 146 -24.5507 2.00000 147 -24.5503 2.00000 148 -24.5489 2.00000 149 -24.5479 2.00000 150 -24.5472 2.00000 151 -24.5456 2.00000 152 -24.5422 2.00000 153 -24.5409 2.00000 154 -24.5389 2.00000 155 -20.9278 2.00000 156 -20.3257 2.00000 157 -20.3243 2.00000 158 -20.2349 2.00000 159 -20.2339 2.00000 160 -19.8120 2.00000 161 -19.8101 2.00000 162 -19.8086 2.00000 163 -19.8084 2.00000 164 -19.1751 2.00000 165 -19.1720 2.00000 166 -19.1711 2.00000 167 -19.1686 2.00000 168 -19.1444 2.00000 169 -19.1426 2.00000 170 -19.0308 2.00000 171 -19.0278 2.00000 172 -18.6234 2.00000 173 -15.9847 2.00000 174 -15.7865 2.00000 175 -15.7858 2.00000 176 -15.7403 2.00000 177 -15.7383 2.00000 178 -15.6240 2.00000 179 -15.6232 2.00000 180 -15.6224 2.00000 181 -15.6213 2.00000 182 -15.2184 2.00000 183 -15.0487 2.00000 184 -15.0453 2.00000 185 -15.0396 2.00000 186 -14.9933 2.00000 187 -14.9629 2.00000 188 -14.9065 2.00000 189 -14.8977 2.00000 190 -14.8659 2.00000 191 -14.8577 2.00000 192 -14.2807 2.00000 193 -14.2773 2.00000 194 -14.1987 2.00000 195 -14.1974 2.00000 196 -13.5793 2.00000 197 -13.5788 2.00000 198 -13.5775 2.00000 199 -13.5759 2.00000 200 -13.4469 2.00000 201 -13.1802 2.00000 202 -13.1794 2.00000 203 -13.1165 2.00000 204 -13.1127 2.00000 205 -13.0692 2.00000 206 -12.8865 2.00000 207 -12.8857 2.00000 208 -12.8845 2.00000 209 -12.8839 2.00000 210 -12.8723 2.00000 211 -12.8323 2.00000 212 -12.8253 2.00000 213 -12.8056 2.00000 214 -12.7997 2.00000 215 -12.7092 2.00000 216 -12.7076 2.00000 217 -12.6005 2.00000 218 -12.6000 2.00000 219 -12.5527 2.00000 220 -12.5521 2.00000 221 -12.5281 2.00000 222 -12.5277 2.00000 223 -12.3923 2.00000 224 -12.3906 2.00000 225 -12.3850 2.00000 226 -12.3847 2.00000 227 -12.1980 2.00000 228 -12.1973 2.00000 229 -12.1058 2.00000 230 -12.1000 2.00000 231 -12.0786 2.00000 232 -11.7136 2.00000 233 -11.7126 2.00000 234 -11.7063 2.00000 235 -11.7043 2.00000 236 -11.0935 2.00000 237 -11.0919 2.00000 238 -10.9147 2.00000 239 -10.9108 2.00000 240 -9.9464 2.00000 241 -7.2483 2.00000 242 -7.2475 2.00000 243 -7.2455 2.00000 244 -7.2435 2.00000 245 -7.2150 2.00000 246 -6.9248 2.00000 247 -6.8190 2.00000 248 -6.8164 2.00000 249 -6.7433 2.00000 250 -6.7422 2.00000 251 -6.7107 2.00000 252 -6.6994 2.00000 253 -6.6565 2.00000 254 -6.6549 2.00000 255 -6.4973 2.00000 256 -6.4921 2.00000 257 -6.3536 2.00000 258 -6.3525 2.00000 259 -6.3495 2.00000 260 -6.3459 2.00000 261 -6.1631 2.00000 262 -6.1625 2.00000 263 -6.1174 2.00000 264 -6.1173 2.00000 265 -5.9624 2.00000 266 -5.9593 2.00000 267 -5.8773 2.00000 268 -5.8765 2.00000 269 -5.8705 2.00000 270 -5.8675 2.00000 271 -5.8614 2.00000 272 -5.8601 2.00000 273 -5.8588 2.00000 274 -5.8536 2.00000 275 -5.8534 2.00000 276 -5.8519 2.00000 277 -5.7648 2.00000 278 -5.7633 2.00000 279 -5.7629 2.00000 280 -5.7619 2.00000 281 -5.7027 2.00000 282 -5.7019 2.00000 283 -5.6889 2.00000 284 -5.6881 2.00000 285 -5.5260 2.00000 286 -5.5252 2.00000 287 -5.4303 2.00000 288 -5.4287 2.00000 289 -5.3900 2.00000 290 -5.1282 2.00000 291 -5.1259 2.00000 292 -5.0232 2.00000 293 -5.0207 2.00000 294 -5.0198 2.00000 295 -5.0194 2.00000 296 -5.0169 2.00000 297 -5.0101 2.00000 298 -4.9917 2.00000 299 -4.9871 2.00000 300 -4.9592 2.00000 301 -4.9529 2.00000 302 -4.8217 2.00000 303 -4.8202 2.00000 304 -4.8129 2.00000 305 -4.7664 2.00000 306 -4.7626 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.94302 E6 (eV) : -16.4037 E8 (eV) : -12.5393 % E8 : 43.32 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 474069.38676473714.73847************ -0.05126 16.21814 2.47287 Hartree493879.79159493644.47176************ -0.01336 10.68005 1.25217 E(xc) -4064.69035 -4066.02628 -4073.30402 -0.00004 0.05435 0.00357 Local ************************989015.77747 0.06062 -26.90903 -3.73582 n-local 5119.50336 5130.70572 5198.82591 -0.00250 -0.58836 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0.209E+01 -.909E+03 -.777E+00 -.237E+01 0.912E+03 0.173E-01 0.272E+00 -.327E+01 0.559E-03 0.928E-02 -.632E-01 -.148E+00 -.149E+01 -.804E+03 0.131E+00 0.149E+01 0.801E+03 0.260E-01 0.315E-01 0.298E+01 0.140E-02 -.692E-02 -.232E+00 -.359E-01 0.192E+01 -.909E+03 0.106E-01 -.220E+01 0.912E+03 0.344E-01 0.274E+00 -.331E+01 0.376E-03 0.944E-02 -.631E-01 0.123E+00 -.863E+00 -.802E+03 -.106E+00 0.917E+00 0.799E+03 -.313E-01 -.643E-01 0.307E+01 0.108E-02 -.171E-02 -.220E+00 ----------------------------------------------------------------------------------------------- -.664E-01 0.365E+01 -.147E+02 0.568E-12 -.464E-12 0.796E-12 0.486E-01 -.268E+01 0.118E+02 0.145E-01 -.853E+00 0.401E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53903 4.80379 3.07841 0.020290 -0.208479 -0.036525 0.01136 1.96463 3.08690 -0.031171 -0.177823 -0.014203 4.59538 4.80386 3.07918 -0.022089 -0.207882 -0.043746 3.06734 1.96522 3.08601 0.000739 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1.189641 3.07528 8.81403 13.41638 0.002142 -0.003780 -0.131340 5.11009 10.74231 7.69479 -0.019245 -0.001214 1.190437 7.14996 8.81446 13.41704 -0.002888 -0.001345 -0.131852 9.18848 10.75498 7.69895 -0.001231 0.055728 1.200070 11.22613 8.81484 13.41617 0.003911 -0.003124 -0.131505 3.07544 3.13373 10.79997 -0.006631 0.005115 -0.409227 1.03733 1.23459 10.66246 0.012533 -0.000713 0.024352 7.15016 3.13164 10.80151 0.000132 0.007209 -0.410129 5.11243 1.23536 10.66060 -0.000288 -0.007717 0.033555 11.22795 3.13190 10.80067 -0.007227 0.003649 -0.402716 9.18809 1.23492 10.66366 0.004919 -0.006051 0.022908 3.07567 6.91989 10.80067 -0.002436 0.010892 -0.405030 1.03747 5.02386 10.65694 -0.002766 0.003092 0.049949 7.14996 6.92140 10.80095 0.013902 -0.008903 -0.410477 5.11189 5.02221 10.65682 0.015254 0.013218 0.049368 11.22621 6.92148 10.79969 -0.006295 -0.005171 -0.401434 9.18967 5.02452 10.66090 -0.011504 0.023923 0.023089 3.07618 10.71228 10.80183 -0.005101 -0.012816 -0.421590 1.03853 8.81575 10.66101 -0.007521 0.014087 0.034777 7.15317 10.71414 10.80250 -0.022066 -0.001575 -0.423725 5.11267 8.81512 10.66111 0.010913 0.020465 0.036162 11.22543 10.71372 10.80029 0.009546 0.002791 -0.408818 9.18981 8.81628 10.66133 -0.012861 -0.013367 0.027697 ----------------------------------------------------------------------------------- total drift: -0.003254 0.113109 1.168878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -663.0722954240 eV energy without entropy= -663.0695966816 energy(sigma->0) = -663.07094605 d Force = 0.1159935E+01[ 0.873E+00, 0.145E+01] d Energy = 0.1143262E+01 0.167E-01 d Force =-0.3301378E+03[-0.329E+03,-0.331E+03] d Ewald =-0.3302221E+03 0.843E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 13 ------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6288 total energy-change (2. order) : 0.3360568E+01 (-0.1144413E+03) number of electron 920.0000003 magnetization augmentation part 141.6395995 magnetization free energy = -0.630763891442E+03 energy without entropy= -0.630763344299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6726 total energy-change (2. order) :-0.2723447E+01 (-0.3392934E+01) number of electron 920.0000003 magnetization augmentation part 141.2853263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 0.9953 free energy = -0.633487338188E+03 energy without entropy= -0.633487338177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7964 total energy-change (2. order) :-0.1106959E+01 (-0.1190005E+01) number of electron 920.0000003 magnetization augmentation part 141.2213600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7814 0.7814 0.7814 free energy = -0.634594297381E+03 energy without entropy= -0.634594297381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6779 total energy-change (2. order) : 0.3180299E-02 (-0.7967723E-01) number of electron 920.0000003 magnetization augmentation part 141.1214048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 0.7557 1.3354 1.3354 free energy = -0.634591117082E+03 energy without entropy= -0.634591117082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6036 total energy-change (2. order) : 0.6958863E-01 (-0.5092471E-01) number of electron 920.0000003 magnetization augmentation part 141.1539942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.6171 1.6171 0.7608 0.7608 free energy = -0.634521528454E+03 energy without entropy= -0.634521528454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7280 total energy-change (2. order) :-0.1806586E-01 (-0.2376335E-01) number of electron 920.0000003 magnetization augmentation part 141.1539942 magnetization free energy = -0.634539594313E+03 energy without entropy= -0.634539594313E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-4.174 0.002 -0.048 -0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.95356 E6 (eV) : -16.4124 E8 (eV) : -12.5412 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 475006.34719474035.61912************ -1.46432 18.93471 2.35801 Hartree494694.17123494149.34885************ -0.47954 11.07851 1.18892 E(xc) -4063.73637 -4066.10630 -4073.28454 -0.00168 0.05919 0.00343 Local ************************990259.79185 1.88426 -30.05225 -3.56033 n-local 5124.00240 5118.95977 5207.43838 -0.05290 -0.53342 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-0.089639 7.64760 4.81011 3.06453 0.092764 0.036293 0.026628 6.12564 1.95339 3.09112 -0.010030 0.199014 -0.016147 10.71334 4.80935 3.06383 -0.096891 0.044371 0.075143 9.18071 1.94654 3.08618 -0.012740 0.300062 0.162707 1.53971 10.48324 3.09567 -0.023982 0.133416 0.058608 0.00718 7.64384 3.07278 0.105435 0.034103 0.147542 4.59532 10.48370 3.09559 0.022010 0.136367 0.053426 3.06842 7.65618 3.05663 -0.028362 -0.112578 0.278073 7.65203 10.48456 3.08923 0.018087 0.108404 0.069404 6.12723 7.64452 3.07270 -0.103580 0.023717 0.160356 10.70954 10.48447 3.08966 -0.034253 0.103014 0.059736 9.18136 7.63219 3.08448 -0.025204 0.134872 0.034475 1.53914 0.99074 1.52762 -0.001169 -0.085292 -0.153045 0.01126 3.83411 1.52078 0.005510 -0.196137 -0.364151 1.54327 0.99689 4.64936 -0.041804 -0.098221 0.218877 -0.00585 3.84474 4.63331 0.095183 -0.073856 0.189679 4.59595 0.99098 1.52780 -0.006471 -0.083779 -0.157208 3.06683 3.83550 1.52811 0.016017 -0.248394 -0.453848 4.59178 0.99778 4.64993 0.039141 -0.100006 0.207773 3.06612 3.83835 4.65798 0.017747 -0.070381 0.046684 7.65255 0.99334 1.53313 -0.030081 -0.130134 -0.291595 6.12216 3.83382 1.52051 0.013923 -0.178105 -0.355404 7.64899 0.99511 4.66315 0.042443 -0.095569 0.090055 6.14114 3.84615 4.63240 -0.100556 -0.088492 0.209805 10.70807 0.99313 1.53348 0.038759 -0.132802 -0.296506 9.18066 3.83133 1.51137 -0.006664 -0.090034 -0.226749 10.71141 0.99469 4.66296 -0.036375 -0.095081 0.099963 9.17978 3.85297 4.60573 0.009440 -0.117047 0.330489 1.53853 6.67658 1.51172 -0.025405 -0.083072 -0.301361 0.01122 9.52250 1.52932 0.004209 0.024730 -0.281520 1.55263 6.66685 4.60405 -0.050135 0.029226 0.273426 0.00458 9.51003 4.65074 0.032290 -0.047164 0.138563 4.59678 6.67580 1.51256 0.030267 -0.078148 -0.315332 3.06708 9.52570 1.53269 0.008616 0.130224 -0.394910 4.58074 6.66672 4.60557 0.075368 0.037502 0.268583 3.06798 9.51837 4.66340 -0.003512 -0.104751 0.048359 7.65171 6.68162 1.52330 0.031466 0.002320 -0.443605 6.12395 9.52314 1.52909 -0.007999 0.021751 -0.282169 7.64086 6.67409 4.64666 0.033045 -0.035379 0.081443 6.13002 9.51047 4.65005 -0.024301 -0.046045 0.143073 10.70947 6.68018 1.52308 -0.029229 0.009880 -0.447541 9.18039 9.52046 1.52376 0.007909 -0.060495 -0.172554 10.71907 6.67387 4.64688 -0.014841 -0.046252 0.080506 9.18031 9.49803 4.63485 0.004003 0.046584 0.247106 3.07483 1.23038 9.33481 0.005190 -0.023682 1.059010 1.03676 3.12736 12.02302 -0.009555 -0.015694 -0.832047 7.15575 1.22802 9.34173 -0.001971 -0.032768 1.078852 5.11260 3.12673 12.02293 0.012656 -0.015049 -0.835577 11.22187 1.22766 9.34213 -0.001926 -0.028346 1.074795 9.18840 3.12760 12.02227 0.000272 0.013012 -0.828503 3.07485 5.01234 9.34888 0.002818 -0.037964 1.120213 1.03777 6.92008 12.02164 0.015107 0.009887 -0.818746 7.14851 5.02030 9.34844 0.006399 -0.002999 1.129441 5.11194 6.91937 12.02235 -0.010311 0.016413 -0.821835 11.22795 5.02094 9.34778 -0.007873 -0.006292 1.127575 9.18880 6.92183 12.02291 -0.001245 0.012204 -0.825892 3.07507 8.81220 9.34642 0.008388 0.040618 1.115570 1.03713 10.71288 12.02188 0.000716 0.009046 -0.840166 7.14779 8.80572 9.34171 0.002265 0.011935 1.094475 5.11332 10.71316 12.02169 0.003224 0.002541 -0.841924 11.23079 8.80654 9.34096 -0.009900 0.012241 1.089792 9.18788 10.71125 12.02300 0.001009 -0.020282 -0.844945 1.05723 3.14598 7.81099 0.035658 -0.023464 0.699760 3.07571 1.23484 13.42194 -0.000039 0.009357 -0.116825 5.09294 3.14565 7.81183 -0.035294 -0.022737 0.698551 7.14992 1.23434 13.42312 0.002154 0.013219 -0.113640 9.18893 3.13039 7.85887 -0.000919 -0.039030 0.683764 11.22730 1.23436 13.42248 0.000094 0.012685 -0.113154 1.01095 6.96618 7.86523 -0.044306 -0.007926 0.679843 3.07456 5.02366 13.42387 0.000534 0.013426 -0.123893 5.14044 6.96609 7.86410 0.046941 -0.008938 0.681598 7.14927 5.02595 13.42297 -0.001265 0.004483 -0.122234 9.18796 6.95690 7.80915 -0.001720 -0.006385 0.702459 11.22631 5.02601 13.42262 0.003344 0.006432 -0.120641 1.04374 10.74281 7.80318 0.014423 -0.017687 0.699630 3.07539 8.81418 13.42281 0.000601 -0.005536 -0.118752 5.10779 10.74314 7.80345 -0.014554 -0.016933 0.699951 7.14948 8.81481 13.42376 -0.000959 -0.001099 -0.121076 9.18839 10.76475 7.81022 0.000054 0.013424 0.698784 11.22633 8.81525 13.42254 0.004143 -0.002485 -0.119286 3.07520 3.13681 10.80906 -0.005634 0.022473 -0.896809 1.03760 1.23583 10.61146 0.017634 0.002292 0.143586 7.14966 3.13413 10.81077 0.004665 0.011340 -0.878912 5.11237 1.23635 10.60917 -0.008096 0.001830 0.155264 11.22865 3.13425 10.81019 -0.012660 0.009180 -0.877090 9.18827 1.23603 10.61290 0.005281 -0.006848 0.149185 3.07585 6.92176 10.80987 -0.005668 0.003512 -0.871860 1.03707 5.02478 10.60468 0.000436 -0.002233 0.161426 7.15047 6.92252 10.81053 0.008808 -0.011292 -0.898508 5.11237 5.02306 10.60442 0.008356 0.004031 0.163225 11.22565 6.92281 10.80930 0.002053 -0.007211 -0.892697 9.18963 5.02692 10.60885 -0.007753 0.019084 0.142200 3.07652 10.71311 10.81102 -0.011236 -0.017352 -0.899041 1.03875 8.81747 10.60970 -0.014952 0.019335 0.155395 7.15289 10.71636 10.81168 -0.014751 0.006329 -0.892120 5.11296 8.81699 10.60989 0.012190 0.022555 0.157294 11.22570 10.71618 10.80928 0.006823 0.006081 -0.879864 9.18973 8.81663 10.60980 -0.008572 -0.005929 0.149219 ----------------------------------------------------------------------------------- total drift: -0.004137 0.115130 2.089432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -663.4931540326 eV energy without entropy= -663.4931540326 energy(sigma->0) = -663.49315403 d Force = 0.5040139E+00[-0.738E+00, 0.175E+01] d Energy = 0.4208586E+00 0.832E-01 d Force =-0.6512527E+03[-0.644E+03,-0.658E+03] d Ewald =-0.6521453E+03 0.893E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 14 ------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6096 total energy-change (2. order) : 0.1801123E+00 (-0.9420721E+01) number of electron 920.0000004 magnetization augmentation part 140.9770072 magnetization free energy = -0.634341416171E+03 energy without entropy= -0.634341416171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6737 total energy-change (2. order) :-0.2318652E+00 (-0.2674282E+00) number of electron 920.0000004 magnetization augmentation part 141.2685385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 0.9326 free energy = -0.634573281358E+03 energy without entropy= -0.634573281358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8132 total energy-change (2. order) :-0.1066232E+00 (-0.1187297E+00) number of electron 920.0000004 magnetization augmentation part 141.1911461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7484 0.7484 0.7484 free energy = -0.634679904564E+03 energy without entropy= -0.634679904564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6503 total energy-change (2. order) : 0.1071390E-02 (-0.6004398E-02) number of electron 920.0000004 magnetization augmentation part 141.1854810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 0.7705 1.2583 1.2583 free energy = -0.634678833174E+03 energy without entropy= -0.634678833174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6278 total energy-change (2. order) : 0.6870539E-02 (-0.4389597E-02) number of electron 920.0000004 magnetization augmentation part 141.1753338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 1.5201 1.5201 0.8067 0.8067 free energy = -0.634671962635E+03 energy without entropy= -0.634671962635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6878 total energy-change (2. order) :-0.1143128E-02 (-0.2071764E-02) number of electron 920.0000004 magnetization augmentation part 141.1753338 magnetization free energy = -0.634673105763E+03 energy without entropy= -0.634673105763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.4711 2 -72.4904 3 -72.4709 4 -72.4880 5 -72.4693 6 -72.4909 7 -72.4694 8 -72.4927 9 -72.4934 10 -72.4760 11 -72.4934 12 -72.4765 13 -72.4940 14 -72.4765 15 -72.4942 16 -72.4734 17 -91.9191 18 -91.9236 19 -91.9266 20 -91.9213 21 -91.9196 22 -91.9349 23 -91.9262 24 -91.9252 25 -91.9348 26 -91.9232 27 -91.9337 28 -91.9224 29 -91.9347 30 -91.9071 31 -91.9341 32 -91.9120 33 -91.9121 34 -91.9290 35 -91.9070 36 -91.9258 37 -91.9137 38 -91.9405 39 -91.9076 40 -91.9332 41 -91.9314 42 -91.9293 43 -91.9220 44 -91.9258 45 -91.9324 46 -91.9171 47 -91.9219 48 -91.9191 49-112.6625 50-112.5618 51-112.6638 52-112.5618 53-112.6622 54-112.5656 55-112.6767 56-112.5718 57-112.6813 58-112.5707 59-112.6784 60-112.5634 61-112.6718 62-112.5555 63-112.6688 64-112.5547 65-112.6675 66-112.5550 67 -95.8573 68 -96.0344 69 -95.8579 70 -96.0324 71 -95.9007 72 -96.0334 73 -95.9194 74 -96.0305 75 -95.9170 76 -96.0291 77 -95.8587 78 -96.0314 79 -95.8362 80 -96.0284 81 -95.8337 82 -96.0287 83 -95.8418 84 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-4.128 0.002 -0.049 -0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.95045 E6 (eV) : -16.4098 E8 (eV) : -12.5406 % E8 : 43.32 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 474726.04276473934.27182************ -1.04083 17.89375 2.39506 Hartree494461.80702494006.22191************ -0.34578 10.91240 1.20898 E(xc) -4063.95812 -4066.04756 -4073.17253 -0.00123 0.05639 0.00350 Local ************************989890.23117 1.34813 -28.83565 -3.61679 n-local 5122.46346 5122.30380 5204.13161 -0.03683 -0.57620 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-0.046792 0.157779 3.06616 3.83641 4.66033 0.016013 -0.014120 0.025618 7.65247 0.99188 1.52696 -0.024856 -0.072463 -0.174518 6.12256 3.83280 1.51656 0.008681 -0.120605 -0.241131 7.64947 0.99337 4.66455 0.033864 -0.043611 0.065766 6.13936 3.84357 4.63697 -0.080345 -0.033874 0.166084 10.70822 0.99173 1.52733 0.031162 -0.075354 -0.179624 9.18059 3.83066 1.50898 -0.005042 -0.050962 -0.140570 10.71093 0.99296 4.66454 -0.028240 -0.042628 0.071705 9.17994 3.84978 4.61165 0.006371 -0.062662 0.288020 1.53874 6.67566 1.50907 -0.023539 -0.042545 -0.199042 0.01124 9.52106 1.52386 0.002034 0.058277 -0.172088 1.55126 6.66680 4.60974 -0.038697 0.055674 0.248791 0.00544 9.51035 4.65337 0.023016 -0.017360 0.107298 4.59665 6.67500 1.50973 0.025274 -0.038930 -0.209513 3.06704 9.52372 1.52673 0.008155 0.151591 -0.265802 4.58231 6.66677 4.61143 0.058627 0.061244 0.240043 3.06798 9.51796 4.66510 -0.003875 -0.069916 0.029134 7.65185 6.67988 1.51907 0.024624 0.039164 -0.317443 6.12402 9.52174 1.52360 -0.007315 0.054314 -0.171943 7.64214 6.67353 4.65002 0.022865 -0.003049 0.057838 6.12921 9.51072 4.65271 -0.016815 -0.015895 0.111461 10.70954 6.67851 1.51872 -0.026586 0.046814 -0.318299 9.18039 9.51945 1.51916 0.006605 -0.019344 -0.083867 10.71777 6.67324 4.65027 -0.005896 -0.011077 0.056225 9.18036 9.49924 4.63874 0.002582 0.068471 0.201770 3.07491 1.23044 9.36654 0.003454 -0.019773 0.564288 1.03677 3.12739 12.01787 -0.006818 -0.011655 -0.570330 7.15506 1.22842 9.37273 0.003286 -0.028892 0.577794 5.11269 3.12676 12.01771 0.009257 -0.010447 -0.572434 11.22247 1.22824 9.37308 -0.005634 -0.027860 0.576432 9.18838 3.12751 12.01701 0.000341 0.015325 -0.562988 3.07491 5.01369 9.37902 0.001602 -0.040092 0.602008 1.03766 6.91994 12.01655 0.014628 0.008927 -0.558512 7.14870 5.02067 9.37859 0.004786 -0.005355 0.607671 5.11221 6.91939 12.01718 -0.012425 0.012637 -0.560484 11.22776 5.02118 9.37813 -0.005611 -0.007017 0.605293 9.18865 6.92146 12.01761 0.000913 0.013150 -0.562397 3.07514 8.81242 9.37676 0.006538 0.031578 0.604390 1.03730 10.71239 12.01679 -0.001622 0.012736 -0.576565 7.14815 8.80658 9.37277 -0.000338 0.005444 0.585206 5.11332 10.71263 12.01656 0.002229 0.007706 -0.577267 11.23023 8.80731 9.37206 -0.005577 0.006250 0.584482 9.18772 10.71103 12.01777 0.004004 -0.016137 -0.579455 1.05481 3.14759 7.77785 0.033547 -0.017132 0.712044 3.07566 1.23451 13.42008 -0.000261 0.007804 -0.104428 5.09542 3.14728 7.77860 -0.032714 -0.016289 0.710625 7.15000 1.23404 13.42114 0.002048 0.011533 -0.102380 9.18890 3.13386 7.82028 -0.001310 -0.032539 0.682511 11.22717 1.23403 13.42057 -0.000216 0.011303 -0.101678 1.01425 6.96422 7.82598 -0.042853 -0.001039 0.670501 3.07463 5.02347 13.42190 0.000619 0.012636 -0.111659 5.13704 6.96416 7.82498 0.045645 -0.002081 0.673420 7.14941 5.02557 13.42109 -0.000482 0.003999 -0.110221 9.18806 6.95604 7.77619 -0.002182 -0.001012 0.714497 11.22626 5.02562 13.42076 0.003014 0.005637 -0.108553 1.04299 10.74260 7.77095 0.013769 -0.011545 0.718782 3.07536 8.81413 13.42090 0.000586 -0.003489 -0.106992 5.10847 10.74289 7.77118 -0.013844 -0.010902 0.719367 7.14962 8.81470 13.42176 -0.000413 -0.000093 -0.109689 9.18842 10.76185 7.77717 -0.000121 0.018547 0.718509 11.22627 8.81513 13.42065 0.003613 -0.001694 -0.107328 3.07527 3.13589 10.80636 -0.006188 0.017209 -0.751140 1.03752 1.23546 10.62661 0.016050 0.003408 0.097788 7.14981 3.13339 10.80802 0.004263 0.010960 -0.739241 5.11239 1.23606 10.62445 -0.005924 0.001253 0.108426 11.22844 3.13355 10.80736 -0.011937 0.008455 -0.736044 9.18822 1.23570 10.62797 0.005284 -0.003281 0.100869 3.07580 6.92121 10.80714 -0.004896 0.006873 -0.733116 1.03719 5.02451 10.62021 -0.000913 0.002059 0.120640 7.15032 6.92219 10.80768 0.009174 -0.008827 -0.753368 5.11223 5.02281 10.61999 0.010484 0.009198 0.121575 11.22582 6.92242 10.80645 0.000766 -0.004651 -0.746763 9.18964 5.02621 10.62431 -0.008706 0.021101 0.098585 3.07642 10.71286 10.80829 -0.009535 -0.013057 -0.757448 1.03869 8.81696 10.62494 -0.013001 0.017360 0.109943 7.15297 10.71570 10.80895 -0.016773 0.005565 -0.753259 5.11287 8.81644 10.62510 0.011849 0.021463 0.111589 11.22562 10.71545 10.80661 0.007483 0.006486 -0.740214 9.18975 8.81653 10.62511 -0.009640 -0.006826 0.103580 ----------------------------------------------------------------------------------- total drift: 0.001292 -0.035197 -0.711813 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -663.6235524238 eV energy without entropy= -663.6235524238 energy(sigma->0) = -663.62355242 d Force = 0.1272186E+00[ 0.354E-01, 0.219E+00] d Energy = 0.1303984E+00-0.318E-02 d Force = 0.1920978E+03[ 0.193E+03, 0.191E+03] d Ewald = 0.1921238E+03-0.260E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 15 ------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.2169680E+00 (-0.5807867E+01) number of electron 920.0000008 magnetization augmentation part 141.1254891 magnetization free energy = -0.634888930606E+03 energy without entropy= -0.634888930606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6767 total energy-change (2. order) :-0.1666936E+00 (-0.1913939E+00) number of electron 920.0000008 magnetization augmentation part 141.1911265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 1.0250 free energy = -0.635055624157E+03 energy without entropy= -0.635055624157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7971 total energy-change (2. order) :-0.5527194E-01 (-0.5991439E-01) number of electron 920.0000008 magnetization augmentation part 141.1704768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 0.7348 0.7348 free energy = -0.635110896098E+03 energy without entropy= -0.635110896098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6667 total energy-change (2. order) : 0.3474590E-02 (-0.3017336E-02) number of electron 920.0000008 magnetization augmentation part 141.1708003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 1.0820 1.0820 0.6799 free energy = -0.635107421509E+03 energy without entropy= -0.635107421509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6475 total energy-change (2. order) : 0.5711597E-02 (-0.1440923E-02) number of electron 920.0000008 magnetization augmentation part 141.1696717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 1.5916 1.5916 0.7919 0.7919 free energy = -0.635101709912E+03 energy without entropy= -0.635101709912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6534 total energy-change (2. order) :-0.1299309E-02 (-0.4080825E-02) number of electron 920.0000008 magnetization augmentation part 141.1696717 magnetization free energy = -0.635103009221E+03 energy without entropy= -0.635103009221E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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0.002 -0.059 -0.047 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.95192 E6 (eV) : -16.4111 E8 (eV) : -12.5408 % E8 : 43.32 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 475451.83825474744.82535************ -0.29235 14.89633 1.87549 Hartree495169.83831494761.50254************ -0.09995 9.67940 0.94623 E(xc) -4064.25922 -4066.18888 -4073.60767 -0.00035 0.05463 0.00270 Local ************************991470.51024 0.38294 -24.56114 -2.83261 n-local 5121.94072 5124.09807 5204.23658 -0.01033 -0.81329 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0.000376 0.051227 -0.025575 7.64982 4.80984 3.06629 0.024943 -0.010584 -0.020564 6.12543 1.95733 3.09079 -0.006763 0.071150 -0.022266 10.71103 4.80929 3.06671 -0.028125 -0.008945 -0.017030 9.18042 1.95309 3.09003 -0.001425 0.119753 0.005636 1.53919 10.48573 3.09685 -0.008661 0.059817 -0.014206 0.00965 7.64392 3.07690 0.033017 0.014660 -0.022020 4.59579 10.48625 3.09666 0.007260 0.059061 -0.014976 3.06774 7.65244 3.06438 -0.005999 -0.047827 0.020632 7.65240 10.48638 3.09094 0.006798 0.037187 0.003492 6.12483 7.64434 3.07710 -0.032145 0.011057 -0.019114 10.70878 10.48618 3.09112 -0.010270 0.035471 0.002812 9.18076 7.63505 3.08554 -0.005544 0.077830 -0.047237 1.53912 0.98917 1.52357 -0.004767 -0.039839 -0.054773 0.01135 3.82990 1.51218 0.005109 -0.086589 -0.152165 1.54212 0.99477 4.65528 -0.025081 -0.032803 0.128075 -0.00301 3.84311 4.63937 0.057253 -0.024976 0.127967 4.59577 0.98944 1.52366 0.002635 -0.037867 -0.057681 3.06721 3.83012 1.51711 0.003138 -0.102305 -0.196914 4.59287 0.99559 4.65556 0.023667 -0.036150 0.123668 3.06658 3.83713 4.65970 0.007988 -0.020038 0.029278 7.65183 0.99070 1.52564 -0.003347 -0.055031 -0.115632 6.12258 3.83003 1.51212 0.001718 -0.079126 -0.150603 7.65013 0.99315 4.66558 0.020416 -0.039158 0.063208 6.13815 3.84410 4.63897 -0.062115 -0.031976 0.132410 10.70900 0.99044 1.52586 0.004635 -0.055980 -0.118082 9.18049 3.82963 1.50644 -0.001840 -0.047508 -0.094299 10.71042 0.99277 4.66563 -0.017737 -0.037442 0.064582 9.18003 3.84986 4.61627 0.002083 -0.050364 0.250045 1.53797 6.67500 1.50506 -0.007154 -0.035482 -0.112485 0.01128 9.52350 1.52220 0.005005 0.025945 -0.108874 1.55097 6.66838 4.61340 -0.041629 0.026497 0.257433 0.00559 9.50968 4.65485 0.021345 -0.023801 0.105423 4.59743 6.67438 1.50553 0.002987 -0.030630 -0.117135 3.06729 9.52906 1.52275 0.003955 0.075510 -0.160263 4.58304 6.66844 4.61475 0.050966 0.029191 0.247176 3.06787 9.51625 4.66494 -0.003271 -0.071271 0.040819 7.65245 6.68196 1.51267 0.006843 0.017007 -0.208731 6.12378 9.52405 1.52196 -0.007768 0.022576 -0.107460 7.64204 6.67376 4.64971 0.028982 -0.028363 0.057529 6.12921 9.51014 4.65429 -0.018694 -0.023343 0.110131 10.70876 6.68077 1.51237 -0.010549 0.022861 -0.205223 9.18057 9.51949 1.51946 0.001636 -0.022256 -0.050791 10.71835 6.67329 4.64989 -0.019971 -0.029387 0.055737 9.18041 9.50045 4.64212 0.000702 0.042475 0.181822 3.07496 1.22985 9.36407 0.003303 -0.013839 0.537106 1.03658 3.12705 12.00498 -0.008501 -0.008488 -0.542703 7.15555 1.22739 9.37106 -0.000597 -0.019648 0.547034 5.11289 3.12645 12.00480 0.011183 -0.007972 -0.544712 11.22197 1.22714 9.37140 -0.002054 -0.016545 0.544909 9.18840 3.12799 12.00438 -0.000133 0.014084 -0.538553 3.07492 5.01180 9.37851 0.001568 -0.024265 0.560701 1.03813 6.92027 12.00395 0.014731 0.006967 -0.533933 7.14873 5.02031 9.37823 0.005428 0.002151 0.566595 5.11171 6.91973 12.00457 -0.011275 0.010408 -0.536175 11.22771 5.02085 9.37759 -0.006137 -0.000985 0.566543 9.18876 6.92204 12.00502 -0.000545 0.009073 -0.537639 3.07528 8.81317 9.37621 0.005519 0.028400 0.565732 1.03715 10.71302 12.00368 -0.000718 0.009655 -0.547595 7.14793 8.80624 9.37127 0.000963 0.007294 0.552663 5.11338 10.71315 12.00346 0.003114 0.006004 -0.548166 11.23039 8.80705 9.37051 -0.006579 0.006968 0.552694 9.18793 10.71071 12.00467 0.001421 -0.013864 -0.552321 1.05712 3.14620 7.81658 0.030799 -0.017543 0.658597 3.07568 1.23492 13.41824 -0.000315 0.008384 -0.155692 5.09310 3.14590 7.81733 -0.030418 -0.017145 0.657612 7.15001 1.23453 13.41943 0.002171 0.012027 -0.153184 9.18888 3.13097 7.86129 -0.000842 -0.030608 0.628058 11.22724 1.23453 13.41884 -0.000476 0.011670 -0.152242 1.01117 6.96531 7.86704 -0.039079 -0.007334 0.617579 3.07461 5.02393 13.41992 0.000677 0.013734 -0.162198 5.14025 6.96521 7.86605 0.041038 -0.008067 0.620213 7.14931 5.02590 13.41910 -0.000517 0.004346 -0.160490 9.18794 6.95650 7.81488 -0.001435 -0.004550 0.662539 11.22637 5.02600 13.41881 0.002559 0.005859 -0.159023 1.04380 10.74240 7.80934 0.012381 -0.014987 0.662904 3.07539 8.81406 13.41902 0.000579 -0.003714 -0.157297 5.10769 10.74273 7.80961 -0.012765 -0.014289 0.663433 7.14953 8.81476 13.41986 -0.000141 0.000574 -0.160316 9.18840 10.76403 7.81602 0.000139 0.010617 0.661653 11.22641 8.81515 13.41875 0.002872 -0.000710 -0.157947 3.07506 3.13689 10.78704 -0.003453 0.008229 -0.624926 1.03801 1.23577 10.62066 0.014097 0.002297 0.137902 7.14984 3.13412 10.78906 0.003217 0.002086 -0.611663 5.11221 1.23626 10.61873 -0.007714 0.001226 0.147473 11.22823 3.13418 10.78854 -0.009295 0.001319 -0.610207 9.18840 1.23580 10.62216 0.003691 -0.006325 0.143773 3.07569 6.92171 10.78834 -0.003401 0.005392 -0.605103 1.03710 5.02472 10.61468 -0.000500 -0.000509 0.161160 7.15066 6.92214 10.78838 0.007095 -0.007335 -0.624915 5.11260 5.02321 10.61447 0.006558 0.005592 0.162640 11.22575 6.92252 10.78734 -0.000445 -0.004596 -0.620518 9.18939 5.02720 10.61821 -0.005969 0.016586 0.143261 3.07621 10.71264 10.78881 -0.007482 -0.012724 -0.630644 1.03836 8.81773 10.61928 -0.012792 0.017580 0.151268 7.15246 10.71623 10.78959 -0.011028 0.003019 -0.625558 5.11325 8.81735 10.61950 0.010042 0.019760 0.152714 11.22587 10.71605 10.78757 0.004403 0.002672 -0.614518 9.18947 8.81640 10.61923 -0.006786 -0.000817 0.144749 ----------------------------------------------------------------------------------- total drift: 0.003254 0.010276 0.560503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.0549340431 eV energy without entropy= -664.0549340431 energy(sigma->0) = -664.05493404 d Force = 0.4324759E+00[ 0.404E+00, 0.461E+00] d Energy = 0.4313816E+00 0.109E-02 d Force =-0.7144578E+03[-0.715E+03,-0.714E+03] d Ewald =-0.7144678E+03 0.100E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.431382 1 .order -0.432476 -0.460825 -0.404127 (g-gl).g = 0.976E+00 g.g = 0.836E+00 gl.gl = 0.234E+01 g(Force) = 0.836E+00 g(Stress)= 0.000E+00 ortho =-0.843E-01 gamma = 0.41693 trial = 0.57573 opt step = 2.30290 (harmonic = 4.67930) maximal distance =0.16429522 next E = -665.496269 (d E = -1.87272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 16 ------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5648 total energy-change (2. order) : 0.1406135E+01 (-0.5250391E+02) number of electron 920.0000004 magnetization augmentation part 141.1895637 magnetization free energy = -0.633695574792E+03 energy without entropy= -0.633695574792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6794 total energy-change (2. order) :-0.1691702E+01 (-0.2015798E+01) number of electron 920.0000004 magnetization augmentation part 141.3513548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 0.9439 free energy = -0.635387276778E+03 energy without entropy= -0.635387276778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7999 total energy-change (2. order) :-0.5695878E+00 (-0.6103617E+00) number of electron 920.0000004 magnetization augmentation part 141.2260787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 0.7224 0.7224 free energy = -0.635956864585E+03 energy without entropy= -0.635956864585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6618 total energy-change (2. order) : 0.3668073E-01 (-0.3022376E-01) number of electron 920.0000004 magnetization augmentation part 141.2044045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9228 0.6909 1.0387 1.0387 free energy = -0.635920183857E+03 energy without entropy= -0.635920183857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6481 total energy-change (2. order) : 0.5270438E-01 (-0.1559407E-01) number of electron 920.0000004 magnetization augmentation part 141.1992185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 1.5036 1.5036 0.7676 0.7676 free energy = -0.635867479473E+03 energy without entropy= -0.635867479473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6467 total energy-change (2. order) :-0.2276440E-03 (-0.2716764E-01) number of electron 920.0000004 magnetization augmentation part 141.1992185 magnetization free energy = -0.635867707117E+03 energy without entropy= -0.635867707117E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6066 2 -72.6111 3 -72.6060 4 -72.6089 5 -72.6048 6 -72.6112 7 -72.6044 8 -72.6140 9 -72.6135 10 -72.6019 11 -72.6125 12 -72.6058 13 -72.6128 14 -72.6023 15 -72.6128 16 -72.6027 17 -92.0380 18 -92.0227 19 -92.0291 20 -92.0388 21 -92.0380 22 -92.0304 23 -92.0300 24 -92.0464 25 -92.0386 26 -92.0233 27 -92.0474 28 -92.0370 29 -92.0385 30 -92.0183 31 -92.0464 32 -92.0340 33 -92.0149 34 -92.0347 35 -92.0435 36 -92.0426 37 -92.0145 38 -92.0339 39 -92.0426 40 -92.0525 41 -92.0291 42 -92.0344 43 -92.0455 44 -92.0426 45 -92.0273 46 -92.0326 47 -92.0452 48 -92.0326 49-112.4918 50-112.5120 51-112.4897 52-112.5129 53-112.4897 54-112.5200 55-112.4986 56-112.5215 57-112.4959 58-112.5219 59-112.4993 60-112.5108 61-112.4938 62-112.5066 63-112.4917 64-112.5046 65-112.4951 66-112.5124 67 -95.9202 68 -95.8987 69 -95.9194 70 -95.8963 71 -95.9601 72 -95.8993 73 -95.9725 74 -95.8934 75 -95.9684 76 -95.8905 77 -95.9151 78 -95.8937 79 -95.9088 80 -95.8924 81 -95.9057 82 -95.8923 83 -95.9195 84 -95.8967 85 -76.4303 86 -76.3908 87 -76.4068 88 -76.3896 89 -76.4067 90 -76.4175 91 -76.4016 92 -76.4194 93 -76.4247 94 -76.4193 95 -76.4273 96 -76.4119 97 -76.4075 98 -76.4135 99 -76.3992 100 -76.4115 101 -76.4034 102 -76.3928 E-fermi : -0.2576 XC(G=0): -4.8474 alpha+bet : -5.0783 Fermi energy: -0.2576096929 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.5700 2.00000 2 -74.5634 2.00000 3 -74.5613 2.00000 4 -74.5609 2.00000 5 -74.5595 2.00000 6 -74.5564 2.00000 7 -74.5560 2.00000 8 -74.5530 2.00000 9 -74.5523 2.00000 10 -74.5517 2.00000 11 -74.5514 2.00000 12 -74.5494 2.00000 13 -74.5473 2.00000 14 -74.5462 2.00000 15 -74.5438 2.00000 16 -74.5416 2.00000 17 -39.0167 2.00000 18 -38.9920 2.00000 19 -38.9918 2.00000 20 -38.9574 2.00000 21 -38.9563 2.00000 22 -38.9418 2.00000 23 -38.9415 2.00000 24 -38.8889 2.00000 25 -38.8883 2.00000 26 -38.8878 2.00000 27 -38.8863 2.00000 28 -38.8700 2.00000 29 -38.8679 2.00000 30 -38.8309 2.00000 31 -38.8290 2.00000 32 -38.8216 2.00000 33 -38.7952 2.00000 34 -38.7939 2.00000 35 -38.7922 2.00000 36 -38.7917 2.00000 37 -38.7915 2.00000 38 -38.7913 2.00000 39 -38.7785 2.00000 40 -38.7772 2.00000 41 -38.7729 2.00000 42 -38.7726 2.00000 43 -38.7715 2.00000 44 -38.7708 2.00000 45 -38.7669 2.00000 46 -38.7542 2.00000 47 -38.7539 2.00000 48 -38.7536 2.00000 49 -38.7525 2.00000 50 -38.7519 2.00000 51 -38.7516 2.00000 52 -38.7459 2.00000 53 -38.7454 2.00000 54 -38.7438 2.00000 55 -38.7432 2.00000 56 -38.7347 2.00000 57 -38.7346 2.00000 58 -38.7336 2.00000 59 -38.7330 2.00000 60 -38.7169 2.00000 61 -38.6310 2.00000 62 -38.6023 2.00000 63 -38.6013 2.00000 64 -38.5721 2.00000 65 -24.4793 2.00000 66 -24.4637 2.00000 67 -24.4634 2.00000 68 -24.4633 2.00000 69 -24.4624 2.00000 70 -24.4592 2.00000 71 -24.4583 2.00000 72 -24.4459 2.00000 73 -24.4451 2.00000 74 -24.4291 2.00000 75 -24.4283 2.00000 76 -24.4267 2.00000 77 -24.4263 2.00000 78 -24.3794 2.00000 79 -24.3786 2.00000 80 -24.3625 2.00000 81 -24.3623 2.00000 82 -24.3376 2.00000 83 -24.3332 2.00000 84 -24.3331 2.00000 85 -24.3295 2.00000 86 -24.3259 2.00000 87 -24.3258 2.00000 88 -24.3214 2.00000 89 -24.3212 2.00000 90 -24.3207 2.00000 91 -24.3202 2.00000 92 -24.3191 2.00000 93 -24.3188 2.00000 94 -24.3182 2.00000 95 -24.3164 2.00000 96 -24.3160 2.00000 97 -24.3156 2.00000 98 -24.3140 2.00000 99 -24.3139 2.00000 100 -24.3078 2.00000 101 -24.3074 2.00000 102 -24.3056 2.00000 103 -24.3043 2.00000 104 -24.3038 2.00000 105 -24.3035 2.00000 106 -24.3027 2.00000 107 -24.3015 2.00000 108 -24.3009 2.00000 109 -24.3001 2.00000 110 -24.2942 2.00000 111 -24.2936 2.00000 112 -24.2932 2.00000 113 -24.2922 2.00000 114 -24.2912 2.00000 115 -24.2906 2.00000 116 -24.2890 2.00000 117 -24.2868 2.00000 118 -24.2866 2.00000 119 -24.2859 2.00000 120 -24.2851 2.00000 121 -24.2846 2.00000 122 -24.2840 2.00000 123 -24.2819 2.00000 124 -24.2814 2.00000 125 -24.2808 2.00000 126 -24.2804 2.00000 127 -24.2795 2.00000 128 -24.2787 2.00000 129 -24.2781 2.00000 130 -24.2772 2.00000 131 -24.2763 2.00000 132 -24.2749 2.00000 133 -24.2747 2.00000 134 -24.2737 2.00000 135 -24.2735 2.00000 136 -24.2728 2.00000 137 -24.2718 2.00000 138 -24.2713 2.00000 139 -24.2698 2.00000 140 -24.2696 2.00000 141 -24.2694 2.00000 142 -24.2676 2.00000 143 -24.2668 2.00000 144 -24.2664 2.00000 145 -24.2656 2.00000 146 -24.2654 2.00000 147 -24.2645 2.00000 148 -24.2641 2.00000 149 -24.2629 2.00000 150 -24.2597 2.00000 151 -24.2588 2.00000 152 -24.2583 2.00000 153 -24.2572 2.00000 154 -24.2543 2.00000 155 -20.4849 2.00000 156 -19.8929 2.00000 157 -19.8928 2.00000 158 -19.8093 2.00000 159 -19.7985 2.00000 160 -19.3884 2.00000 161 -19.3880 2.00000 162 -19.3807 2.00000 163 -19.3805 2.00000 164 -18.7586 2.00000 165 -18.7580 2.00000 166 -18.7553 2.00000 167 -18.7546 2.00000 168 -18.7303 2.00000 169 -18.7265 2.00000 170 -18.6177 2.00000 171 -18.6141 2.00000 172 -18.2178 2.00000 173 -15.7298 2.00000 174 -15.5550 2.00000 175 -15.5108 2.00000 176 -15.5055 2.00000 177 -15.4561 2.00000 178 -15.4245 2.00000 179 -15.4016 2.00000 180 -15.3968 2.00000 181 -15.3696 2.00000 182 -15.3566 2.00000 183 -15.3482 2.00000 184 -15.3378 2.00000 185 -15.3262 2.00000 186 -15.2997 2.00000 187 -15.2862 2.00000 188 -15.2523 2.00000 189 -15.2501 2.00000 190 -15.2468 2.00000 191 -15.2446 2.00000 192 -14.5839 2.00000 193 -14.5832 2.00000 194 -14.5128 2.00000 195 -14.5080 2.00000 196 -13.8876 2.00000 197 -13.8860 2.00000 198 -13.8832 2.00000 199 -13.8804 2.00000 200 -13.7491 2.00000 201 -13.4786 2.00000 202 -13.4769 2.00000 203 -13.4211 2.00000 204 -13.4200 2.00000 205 -13.3911 2.00000 206 -13.1906 2.00000 207 -13.1886 2.00000 208 -13.1865 2.00000 209 -13.1851 2.00000 210 -13.1608 2.00000 211 -13.1279 2.00000 212 -13.1223 2.00000 213 -13.1119 2.00000 214 -13.1081 2.00000 215 -13.0236 2.00000 216 -13.0222 2.00000 217 -12.8945 2.00000 218 -12.8935 2.00000 219 -12.8611 2.00000 220 -12.8593 2.00000 221 -12.8399 2.00000 222 -12.8367 2.00000 223 -12.0584 2.00000 224 -12.0576 2.00000 225 -12.0475 2.00000 226 -12.0470 2.00000 227 -11.8912 2.00000 228 -11.8912 2.00000 229 -11.8124 2.00000 230 -11.7968 2.00000 231 -11.7256 2.00000 232 -11.3938 2.00000 233 -11.3913 2.00000 234 -11.3901 2.00000 235 -11.3897 2.00000 236 -10.8422 2.00000 237 -10.8411 2.00000 238 -10.6606 2.00000 239 -10.6591 2.00000 240 -9.6625 2.00000 241 -7.2119 2.00000 242 -7.0530 2.00000 243 -7.0508 2.00000 244 -6.9931 2.00000 245 -6.9127 2.00000 246 -6.9123 2.00000 247 -6.9096 2.00000 248 -6.9092 2.00000 249 -6.7962 2.00000 250 -6.4695 2.00000 251 -6.4653 2.00000 252 -6.4278 2.00000 253 -6.4238 2.00000 254 -6.2971 2.00000 255 -6.2790 2.00000 256 -6.2784 2.00000 257 -6.2586 2.00000 258 -6.2585 2.00000 259 -6.1877 2.00000 260 -6.1865 2.00000 261 -6.1530 2.00000 262 -6.1495 2.00000 263 -6.1256 2.00000 264 -6.1239 2.00000 265 -6.1057 2.00000 266 -6.1025 2.00000 267 -6.0917 2.00000 268 -6.0873 2.00000 269 -6.0721 2.00000 270 -6.0705 2.00000 271 -6.0668 2.00000 272 -6.0662 2.00000 273 -6.0633 2.00000 274 -6.0511 2.00000 275 -5.9729 2.00000 276 -5.9722 2.00000 277 -5.8153 2.00000 278 -5.8134 2.00000 279 -5.6978 2.00000 280 -5.6967 2.00000 281 -5.6957 2.00000 282 -5.6753 2.00000 283 -5.6705 2.00000 284 -5.6596 2.00000 285 -5.6557 2.00000 286 -5.4260 2.00000 287 -5.4247 2.00000 288 -5.2969 2.00000 289 -5.2952 2.00000 290 -5.1426 2.00000 291 -5.1419 2.00000 292 -5.1094 2.00000 293 -5.0313 2.00000 294 -5.0279 2.00000 295 -5.0266 2.00000 296 -5.0234 2.00000 297 -5.0054 2.00000 298 -5.0031 2.00000 299 -4.9677 2.00000 300 -4.9656 2.00000 301 -4.9459 2.00000 302 -4.9431 2.00000 303 -4.9344 2.00000 304 -4.9305 2.00000 305 -4.9036 2.00000 306 -4.8991 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.95960 E6 (eV) : -16.4169 E8 (eV) : -12.5427 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 477644.33989477195.77554************ 1.92374 4.92316 0.26378 Hartree497321.07074497055.13619************ 0.63752 5.52633 0.15306 E(xc) -4065.11158 -4066.56595 -4074.80084 0.00230 0.04786 0.00035 Local ************************996270.15815 -2.48862 -10.29529 -0.42845 n-local 5120.40243 5129.89382 5203.70376 0.06696 -1.57753 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0.204E-01 0.366E+01 -.916E+03 -.307E-01 -.417E+01 0.919E+03 0.944E-02 0.511E+00 -.311E+01 0.552E-02 0.268E-02 0.220E-02 -.249E+00 -.127E+01 -.818E+03 0.249E+00 0.121E+01 0.815E+03 0.375E-02 0.999E-01 0.323E+01 0.182E-02 -.183E-01 -.850E-01 0.257E+00 0.377E+01 -.916E+03 -.277E+00 -.429E+01 0.919E+03 0.207E-01 0.508E+00 -.313E+01 -.418E-02 0.211E-02 0.200E-02 -.468E-01 -.174E+01 -.814E+03 0.644E-01 0.176E+01 0.811E+03 -.183E-01 -.208E-02 0.347E+01 0.241E-02 -.252E-02 -.692E-01 ----------------------------------------------------------------------------------------------- 0.745E-01 0.619E+01 -.903E+01 0.321E-12 0.204E-13 0.454E-10 -.387E-01 -.594E+01 0.834E+01 -.276E-01 -.211E+00 0.258E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53961 4.79551 3.08501 0.014577 -0.009898 -0.491235 0.00802 1.95833 3.09299 0.032103 0.025044 -0.070954 4.59242 4.79468 3.08438 0.067354 0.021823 -0.459185 3.06768 1.96179 3.08847 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1.51705 -0.009095 -0.071265 0.097243 7.64176 6.67447 4.64877 0.047513 -0.107825 0.094965 6.12919 9.50839 4.65901 -0.024862 -0.048863 0.135971 10.70643 6.68753 1.49334 0.036585 -0.049723 0.146002 9.18112 9.51961 1.52036 -0.013336 -0.031381 0.065713 10.72009 6.67345 4.64877 -0.063814 -0.087048 0.091852 9.18054 9.50409 4.65226 -0.004773 -0.039923 0.147697 3.07510 1.22810 9.35667 0.002701 0.007887 0.334356 1.03599 3.12603 11.96628 -0.014054 -0.001241 -0.375269 7.15702 1.22428 9.36604 -0.013923 0.013335 0.333475 5.11352 3.12553 11.96604 0.017231 -0.002374 -0.375874 11.22046 1.22382 9.36635 0.010762 0.021913 0.329551 9.18847 3.12943 11.96650 -0.001275 0.009364 -0.382879 3.07494 5.00614 9.37697 0.001354 0.028530 0.308203 1.03953 6.92124 11.96613 0.014675 0.004692 -0.379153 7.14881 5.01922 9.37715 0.006786 0.025415 0.312816 5.11020 6.92075 11.96672 -0.007903 0.007283 -0.381411 11.22757 5.01987 9.37597 -0.007220 0.018298 0.321388 9.18909 6.92375 11.96725 -0.004685 0.000973 -0.378200 3.07572 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3.07550 8.81384 13.41338 0.000273 -0.003333 -0.274788 5.10537 10.74224 7.92490 -0.007345 -0.024531 0.370409 7.14925 8.81493 13.41414 0.001188 0.003274 -0.279168 9.18834 10.77055 7.93257 0.001122 -0.023477 0.366637 11.22681 8.81522 13.41305 0.000427 0.002982 -0.276360 3.07442 3.13990 10.72908 0.003968 -0.025803 -0.214048 1.03948 1.23668 10.60283 0.009127 0.001083 0.249829 7.14994 3.13630 10.73219 -0.001752 -0.029162 -0.201199 5.11169 1.23687 10.60156 -0.013456 0.003410 0.255920 11.22758 3.13609 10.73206 0.000245 -0.023830 -0.205244 9.18893 1.23609 10.60470 -0.001034 -0.013478 0.269399 3.07537 6.92324 10.73194 0.000644 0.000828 -0.193940 1.03682 5.02536 10.59812 0.000250 -0.006660 0.274990 7.15169 6.92197 10.73049 0.004444 -0.000600 -0.208458 5.11372 5.02441 10.59791 -0.004795 -0.003742 0.278256 11.22553 6.92281 10.73001 -0.006717 -0.002444 -0.211056 9.18864 5.03019 10.59991 0.002403 0.006247 0.269223 3.07560 10.71197 10.73038 -0.001853 -0.008344 -0.221028 1.03739 8.82005 10.60231 -0.012569 0.022534 0.269626 7.15091 10.71783 10.73150 0.004603 -0.004643 -0.215763 5.11439 8.82009 10.60271 0.005265 0.018703 0.270317 11.22664 10.71784 10.73048 -0.003834 -0.009203 -0.211062 9.18863 8.81601 10.60162 0.001653 0.019863 0.258863 ----------------------------------------------------------------------------------- total drift: 0.008188 0.031779 1.891684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.8273059177 eV energy without entropy= -664.8273059177 energy(sigma->0) = -664.82730592 d Force = 0.8613728E+00[ 0.510E+00, 0.121E+01] d Energy = 0.7723719E+00 0.890E-01 d Force =-0.2152874E+04[-0.216E+04,-0.215E+04] d Ewald =-0.2153161E+04 0.288E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 17 ------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5776 total energy-change (2. order) : 0.1206311E+02 (-0.2088545E+03) number of electron 920.0000005 magnetization augmentation part 141.8757898 magnetization free energy = -0.623804373609E+03 energy without entropy= -0.623804373609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6927 total energy-change (2. order) :-0.9297942E+01 (-0.1089087E+02) number of electron 920.0000005 magnetization augmentation part 141.7297300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8208 0.8208 free energy = -0.633102315477E+03 energy without entropy= -0.633102315477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7900 total energy-change (2. order) :-0.2033028E+01 (-0.2287960E+01) number of electron 920.0000005 magnetization augmentation part 141.3900787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7483 0.7483 0.7483 free energy = -0.635135343662E+03 energy without entropy= -0.635135343662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6821 total energy-change (2. order) : 0.1314027E+00 (-0.1737046E+00) number of electron 920.0000005 magnetization augmentation part 141.2770609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 1.0700 1.0700 0.6722 free energy = -0.635003940913E+03 energy without entropy= -0.635003940913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6611 total energy-change (2. order) : 0.1831025E+00 (-0.8490751E-01) number of electron 920.0000005 magnetization augmentation part 141.2665086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 1.4081 1.4081 0.7789 0.7789 free energy = -0.634820838416E+03 energy without entropy= -0.634820838416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7422 total energy-change (2. order) : 0.2245680E-01 (-0.4920403E-01) number of electron 920.0000005 magnetization augmentation part 141.2665086 magnetization free energy = -0.634798381616E+03 energy without entropy= -0.634798381616E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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0.002 -0.138 -0.043 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.98624 E6 (eV) : -16.4350 E8 (eV) : -12.5512 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 482081.22198482165.04572************ 6.23646 -19.89959 -3.13396 Hartree501670.98994501691.70955************ 2.10554 -4.98357 -1.41813 E(xc) -4067.09409 -4067.56520 -4077.33898 0.00750 0.02790 -0.00384 Local ************************************ -8.11826 25.21336 4.51120 n-local 5120.93901 5145.94634 5203.10675 0.20969 -3.33667 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0.577E+01 -.906E+03 0.788E+00 -.667E+01 0.909E+03 0.338E-02 0.864E+00 -.272E+01 0.234E-01 -.377E-02 0.392E+00 -.160E+00 -.513E+00 -.837E+03 0.192E+00 0.333E+00 0.834E+03 -.298E-01 0.246E+00 0.432E+01 -.608E-02 -.323E-01 -.364E-01 0.431E+00 0.620E+01 -.906E+03 -.422E+00 -.710E+01 0.909E+03 -.726E-02 0.851E+00 -.271E+01 -.160E-01 -.605E-02 0.383E+00 -.329E+00 -.257E+01 -.831E+03 0.345E+00 0.251E+01 0.827E+03 -.695E-02 0.123E+00 0.465E+01 0.101E-01 0.102E-01 -.159E-01 ----------------------------------------------------------------------------------------------- 0.365E+00 0.613E+01 -.459E+01 -.344E-12 0.235E-12 -.887E-11 -.343E+00 -.572E+01 0.141E+02 -.113E-01 -.314E+00 -.725E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53762 4.80389 3.10131 0.057291 -0.241632 -1.322446 0.00545 1.96154 3.09695 0.085644 -0.070685 -0.135585 4.58964 4.80074 3.09818 0.190986 -0.140854 -1.231377 3.06836 1.96594 3.08641 -0.041093 -0.176111 0.223469 7.65992 4.80180 3.06281 -0.300503 0.046027 -0.324764 6.12949 1.96138 3.09935 -0.097279 -0.065743 -0.204318 10.70057 4.80183 3.07006 0.282361 0.012482 -0.578293 9.17858 1.96539 3.12483 0.066215 -0.158290 -1.064179 1.53788 10.47818 3.12159 0.025240 0.272624 -0.663567 0.02234 7.62651 3.09842 -0.291810 0.407619 -1.176437 4.59694 10.47954 3.12112 -0.029483 0.239217 -0.648439 3.06314 7.62442 3.09922 0.133016 0.537089 -1.533921 7.65255 10.48044 3.11353 0.004920 0.126061 -0.546069 6.11344 7.62558 3.10022 0.267191 0.439975 -1.227362 10.70639 10.47973 3.11240 0.067359 0.137597 -0.488350 9.17696 7.62076 3.09641 0.115028 0.487768 -0.747939 1.53875 0.98453 1.53290 -0.042119 -0.047502 0.126666 0.01349 3.80066 1.46992 -0.009009 0.335144 0.767140 1.53573 0.99466 4.68228 0.063059 0.053532 -0.149164 0.00561 3.85092 4.65447 -0.109120 -0.080066 0.017989 4.59475 0.98578 1.53174 0.079876 -0.048474 0.134968 3.07019 3.79498 1.46428 -0.066341 0.454764 0.869079 4.59834 0.99463 4.67995 -0.051926 0.049186 -0.099476 3.07041 3.84360 4.65402 -0.073076 -0.099373 0.212697 7.64604 0.98011 1.51377 0.180795 0.086338 0.462157 6.12269 3.80513 1.47217 -0.041701 0.267781 0.718530 7.65614 0.99120 4.67483 -0.117264 -0.010586 0.157303 6.12723 3.84890 4.65698 0.120499 -0.021510 -0.079792 10.71598 0.97880 1.51258 -0.219857 0.102124 0.481365 9.17960 3.82034 1.48360 0.028224 -0.031338 0.417424 10.70586 0.99101 4.67543 0.090561 -0.001881 0.115087 9.18082 3.85058 4.65778 -0.034921 0.065867 -0.052610 1.53101 6.66911 1.46898 0.133659 0.013769 0.750933 0.01170 9.54546 1.50730 0.032776 -0.254880 0.512652 1.54834 6.68259 4.64632 -0.064949 -0.271897 0.405966 0.00691 9.50368 4.66817 -0.000906 -0.092136 0.184832 4.60441 6.66879 1.46775 -0.181821 0.027969 0.792652 3.06952 9.57712 1.48694 -0.033643 -0.514082 0.766643 4.58961 6.68347 4.64458 -0.027777 -0.294819 0.383384 3.06692 9.50086 4.66348 0.005523 -0.074311 0.281037 7.65790 6.70069 1.45512 -0.138998 -0.183285 0.826672 6.12157 9.54482 1.50724 -0.010857 -0.250400 0.524206 7.64120 6.67588 4.64690 0.083024 -0.274567 0.195184 6.12917 9.50491 4.66845 -0.032509 -0.103216 0.193179 10.70176 6.70106 1.45529 0.125385 -0.189482 0.860924 9.18223 9.51985 1.52216 -0.043338 -0.046467 0.326106 10.72357 6.67375 4.64652 -0.154829 -0.205981 0.185212 9.18080 9.51137 4.67252 -0.015094 -0.216547 0.073510 3.07540 1.22458 9.34185 0.001999 0.066534 -0.113178 1.03482 3.12399 11.88889 -0.026030 0.012363 -0.029518 7.15995 1.21806 9.35602 -0.064904 0.121529 -0.159032 5.11476 3.12370 11.88854 0.031806 0.008492 -0.026807 11.21743 1.21718 9.35624 0.061019 0.141313 -0.167851 9.18859 3.13231 11.89073 -0.003200 -0.000786 -0.060615 3.07499 4.99483 9.37388 0.001683 0.221046 -0.305072 1.04235 6.92320 11.89050 0.018339 0.001326 -0.051678 7.14897 5.01704 9.37498 0.011999 0.083203 -0.303872 5.10717 6.92278 11.89103 -0.005257 0.002401 -0.053004 11.22729 5.01791 9.37274 -0.012076 0.065794 -0.271720 9.18976 6.92719 11.89171 -0.012758 -0.015798 -0.044801 3.07659 8.81992 9.37120 -0.004243 -0.027632 -0.259983 1.03588 10.71870 11.88574 0.004962 -0.007272 -0.014837 7.14598 8.80319 9.35776 0.040207 0.059978 -0.179895 5.11393 10.71781 11.88556 0.013526 0.001616 -0.009621 11.23186 8.80464 9.35658 -0.041506 0.050435 -0.172115 9.18975 10.70780 11.88675 -0.018295 0.013141 -0.034693 1.07795 3.13364 8.16507 -0.057161 0.010287 -0.492899 3.07585 1.23857 13.40169 -0.001513 0.009252 -0.468909 5.07215 3.13344 8.16594 0.053204 0.006507 -0.492548 7.15010 1.23899 13.40403 0.005012 0.012588 -0.470160 9.18869 3.10497 8.23044 0.004549 0.066349 -0.652953 11.22781 1.23905 13.40325 -0.005028 0.010118 -0.466317 0.98349 6.97510 8.23662 0.091367 -0.115520 -0.681426 3.07442 5.02809 13.40217 0.002076 0.019878 -0.471882 5.16914 6.97463 8.23571 -0.101083 -0.112782 -0.677626 7.14846 5.02888 13.40126 0.001369 0.001158 -0.467757 9.18688 6.96068 8.16309 0.009702 -0.062426 -0.500238 11.22739 5.02941 13.40123 -0.002630 0.001088 -0.467349 1.05112 10.74058 8.15487 -0.019663 -0.053863 -0.467196 3.07571 8.81341 13.40211 -0.000405 -0.004396 -0.467083 5.10071 10.74127 8.15549 0.014601 -0.052195 -0.470033 7.14868 8.81527 13.40272 0.003525 0.007677 -0.471956 9.18823 10.78360 8.16568 0.003350 -0.130863 -0.498872 11.22761 8.81536 13.40166 -0.003831 0.009495 -0.468770 3.07315 3.14591 10.61317 0.017129 -0.153023 0.772443 1.04243 1.23851 10.56716 0.000326 -0.002854 0.517624 7.15014 3.14067 10.61843 -0.029021 -0.130646 0.756272 5.11065 1.23809 10.56724 -0.025175 0.006524 0.515902 11.22630 3.13989 10.61910 0.035584 -0.108517 0.737788 9.19000 1.23667 10.56979 -0.010656 -0.034396 0.598289 3.07474 6.92628 10.61915 0.008280 -0.023755 0.748891 1.03627 5.02664 10.56498 0.000619 -0.024026 0.547511 7.15374 6.92164 10.61470 0.025036 0.014401 0.781192 5.11596 5.02681 10.56478 -0.027019 -0.028671 0.554288 11.22508 6.92339 10.61536 -0.043236 0.000039 0.761506 9.18714 5.03615 10.56331 0.020272 -0.011658 0.565870 3.07436 10.71064 10.61352 0.008001 0.012295 0.743210 1.03544 8.82469 10.56836 -0.012137 0.050744 0.564315 7.14782 10.72102 10.61532 0.028085 -0.038110 0.738768 5.11666 8.82558 10.56912 -0.003692 0.033462 0.562212 11.22816 10.72142 10.61628 -0.014387 -0.052998 0.728774 9.18695 8.81523 10.56638 0.018872 0.074336 0.524529 ----------------------------------------------------------------------------------- total drift: 0.009873 0.092468 2.276301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -663.7846172959 eV energy without entropy= -663.7846172959 energy(sigma->0) = -663.78461730 d Force =-0.7619919E+00[-0.254E+01, 0.102E+01] d Energy =-0.1042689E+01 0.281E+00 d Force =-0.4335638E+04[-0.435E+04,-0.432E+04] d Ewald =-0.4338271E+04 0.263E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 18 ------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5680 total energy-change (2. order) : 0.3991923E+01 (-0.1066455E+03) number of electron 920.0000008 magnetization augmentation part 141.5250741 magnetization free energy = -0.630828915095E+03 energy without entropy= -0.630828915095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6919 total energy-change (2. order) :-0.4193060E+01 (-0.4885781E+01) number of electron 920.0000008 magnetization augmentation part 141.5543765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 0.7747 free energy = -0.635021974845E+03 energy without entropy= -0.635021974845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7926 total energy-change (2. order) :-0.1087285E+01 (-0.1194281E+01) number of electron 920.0000008 magnetization augmentation part 141.3321557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7990 0.7990 0.7990 free energy = -0.636109259789E+03 energy without entropy= -0.636109259789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6612 total energy-change (2. order) : 0.1037126E+00 (-0.8536020E-01) number of electron 920.0000008 magnetization augmentation part 141.2449468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 1.1246 1.1246 0.5533 free energy = -0.636005547212E+03 energy without entropy= -0.636005547212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6800 total energy-change (2. order) : 0.8127768E-01 (-0.4404839E-01) number of electron 920.0000008 magnetization augmentation part 141.2282147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 1.4231 1.4231 0.7305 0.7305 free energy = -0.635924269528E+03 energy without entropy= -0.635924269528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7462 total energy-change (2. order) :-0.1086353E-02 (-0.2273909E-01) number of electron 920.0000008 magnetization augmentation part 141.2282147 magnetization free energy = -0.635925355881E+03 energy without entropy= -0.635925355881E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.7202 2 -72.7211 3 -72.7200 4 -72.7211 5 -72.7216 6 -72.7215 7 -72.7213 8 -72.7185 9 -72.7241 10 -72.7109 11 -72.7223 12 -72.7150 13 -72.7257 14 -72.7114 15 -72.7259 16 -72.7131 17 -92.1501 18 -92.1210 19 -92.1234 20 -92.1393 21 -92.1502 22 -92.1276 23 -92.1259 24 -92.1538 25 -92.1378 26 -92.1230 27 -92.1570 28 -92.1347 29 -92.1377 30 -92.1278 31 -92.1543 32 -92.1396 33 -92.1136 34 -92.1344 35 -92.1635 36 -92.1496 37 -92.1107 38 -92.1254 39 -92.1595 40 -92.1627 41 -92.1287 42 -92.1333 43 -92.1507 44 -92.1498 45 -92.1239 46 -92.1379 47 -92.1494 48 -92.1347 49-112.4045 50-112.4562 51-112.3976 52-112.4575 53-112.3986 54-112.4665 55-112.3990 56-112.4658 57-112.3918 58-112.4665 59-112.3997 60-112.4525 61-112.3956 62-112.4511 63-112.3967 64-112.4478 65-112.4032 66-112.4597 67 -95.9346 68 -95.7921 69 -95.9333 70 -95.7906 71 -95.9726 72 -95.7947 73 -95.9817 74 -95.7874 75 -95.9766 76 -95.7838 77 -95.9257 78 -95.7872 79 -95.9293 80 -95.7871 81 -95.9259 82 -95.7862 83 -95.9435 84 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-0.044 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.96589 E6 (eV) : -16.4213 E8 (eV) : -12.5446 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 478908.59454478610.56525************ 3.17381 -1.48847 -0.68963 Hartree498584.98064498399.01248************ 1.05804 2.82104 -0.29362 E(xc) -4065.74095 -4066.87087 -4075.59347 0.00398 0.03936 -0.00132 Local ************************999069.49357 -4.10779 -1.13739 0.95671 n-local 5119.98553 5133.28736 5202.72891 0.10589 -2.01675 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-.219E+00 0.418E+01 -.913E+03 0.232E+00 -.480E+01 0.916E+03 0.109E-01 0.603E+00 -.294E+01 -.116E-01 0.663E-02 -.425E+00 -.238E+00 -.105E+01 -.823E+03 0.246E+00 0.935E+00 0.820E+03 -.654E-02 0.128E+00 0.351E+01 0.254E-02 0.125E-01 -.105E+00 0.317E+00 0.439E+01 -.913E+03 -.340E+00 -.501E+01 0.916E+03 0.102E-01 0.596E+00 -.295E+01 0.506E-02 0.877E-02 -.417E+00 -.122E+00 -.194E+01 -.819E+03 0.147E+00 0.195E+01 0.816E+03 -.116E-01 0.342E-01 0.378E+01 -.726E-02 -.109E-01 -.118E+00 ----------------------------------------------------------------------------------------------- 0.150E+00 0.591E+01 0.458E+01 -.167E-14 -.596E-12 0.296E-11 -.178E+00 -.620E+01 0.313E+01 0.219E-01 0.241E+00 -.903E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53904 4.79791 3.08968 0.025442 -0.080582 -0.713797 0.00728 1.95925 3.09413 0.050092 0.000360 -0.055134 4.59162 4.79641 3.08833 0.104400 -0.027628 -0.662184 3.06787 1.96298 3.08788 -0.021981 -0.069557 0.141243 7.65512 4.80562 3.06447 -0.149223 0.022730 -0.164962 6.12756 1.95945 3.09528 -0.055869 0.001300 -0.089606 10.70555 4.80538 3.06847 0.139364 0.006655 -0.303417 9.17946 1.95954 3.10828 0.034701 -0.030278 -0.543483 1.53850 10.48177 3.10982 0.009161 0.168712 -0.328162 0.01630 7.63479 3.08818 -0.142832 0.217845 -0.617665 4.59640 10.48273 3.10949 -0.011573 0.150530 -0.320210 3.06533 7.63775 3.08264 0.068093 0.276941 -0.809857 7.65248 10.48327 3.10278 0.006274 0.081076 -0.260535 6.11886 7.63451 3.08922 0.128679 0.232502 -0.642436 10.70753 10.48280 3.10228 0.029838 0.086287 -0.229845 9.17877 7.62756 3.09124 0.057527 0.291614 -0.386652 1.53893 0.98674 1.52846 -0.026536 -0.047520 0.079406 0.01247 3.81457 1.49003 0.005228 0.162459 0.406809 1.53877 0.99472 4.66943 0.025059 0.017845 0.004753 0.00151 3.84720 4.64728 -0.029258 -0.060423 0.106011 4.59524 0.98752 1.52789 0.046805 -0.047094 0.082718 3.06877 3.81170 1.48941 -0.040955 0.230909 0.455381 4.59573 0.99509 4.66835 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3.07556 8.81372 13.41015 -0.000171 -0.001381 -0.297029 5.10404 10.74197 7.99091 0.000672 -0.030206 -0.068801 7.14909 8.81502 13.41087 0.002925 0.006042 -0.301774 9.18831 10.77428 7.99931 0.002187 -0.057423 -0.086799 11.22704 8.81526 13.40979 -0.001737 0.006658 -0.298523 3.07406 3.14162 10.69590 0.007914 -0.053921 0.046558 1.04033 1.23720 10.59262 0.007892 0.001002 0.329971 7.15000 3.13756 10.69962 -0.005624 -0.053369 0.056111 5.11139 1.23722 10.59174 -0.017971 0.005403 0.334126 11.22722 3.13717 10.69972 0.006760 -0.043705 0.048862 9.18924 1.23626 10.59470 -0.003414 -0.017902 0.361304 3.07519 6.92411 10.69965 0.002784 -0.001282 0.061781 1.03667 5.02573 10.58863 0.000068 -0.009515 0.359614 7.15227 6.92188 10.69734 0.005570 0.005858 0.053367 5.11437 5.02510 10.58842 -0.010619 -0.008488 0.363894 11.22540 6.92297 10.69719 -0.012080 0.001125 0.046895 9.18821 5.03190 10.58943 0.007576 0.001973 0.360362 3.07524 10.71159 10.69692 0.001150 -0.002623 0.035565 1.03683 8.82138 10.59259 -0.013816 0.029105 0.356215 7.15003 10.71874 10.69824 0.012416 -0.009269 0.039750 5.11504 8.82166 10.59309 0.004074 0.021464 0.356094 11.22707 10.71887 10.69778 -0.007483 -0.016482 0.041172 9.18815 8.81579 10.59153 0.006560 0.034505 0.341084 ----------------------------------------------------------------------------------- total drift: -0.005941 -0.042055 -1.324876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.8912500532 eV energy without entropy= -664.8912500532 energy(sigma->0) = -664.89125005 d Force = 0.1055928E+01[ 0.296E+00, 0.182E+01] d Energy = 0.1106633E+01-0.507E-01 d Force = 0.3098861E+04[ 0.309E+04, 0.311E+04] d Ewald = 0.3099842E+04-0.980E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 19 ------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.4610156E-01 (-0.1462444E+01) number of electron 920.0000010 magnetization augmentation part 141.2271679 magnetization free energy = -0.635878167972E+03 energy without entropy= -0.635878167972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6938 total energy-change (2. order) :-0.4274094E-01 (-0.5662424E-01) number of electron 920.0000010 magnetization augmentation part 141.1918122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 1.1312 free energy = -0.635920908907E+03 energy without entropy= -0.635920908907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7841 total energy-change (2. order) :-0.1371658E-01 (-0.1538465E-01) number of electron 920.0000010 magnetization augmentation part 141.1952913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 0.9224 0.9224 free energy = -0.635934625482E+03 energy without entropy= -0.635934625482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6654 total energy-change (2. order) : 0.1353778E-02 (-0.7873816E-03) number of electron 920.0000010 magnetization augmentation part 141.1927347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 1.7025 1.7025 0.7012 free energy = -0.635933271704E+03 energy without entropy= -0.635933271704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6283 total energy-change (2. order) : 0.6143479E-03 (-0.1639788E-02) number of electron 920.0000010 magnetization augmentation part 141.1920060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 2.2691 1.2345 0.9544 0.5847 free energy = -0.635932657356E+03 energy without entropy= -0.635932657356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7727 total energy-change (2. order) :-0.5247544E-04 (-0.2412580E-03) number of electron 920.0000010 magnetization augmentation part 141.1920060 magnetization free energy = -0.635932709832E+03 energy without entropy= -0.635932709832E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.044 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.96395 E6 (eV) : -16.4199 E8 (eV) : -12.5440 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 478543.04469478201.38420************ 2.81427 0.41707 -0.41241 Hartree498214.36894498005.90519************ 0.93964 3.61465 -0.16870 E(xc) -4065.57096 -4066.80987 -4075.41151 0.00340 0.04331 -0.00073 Local ************************998254.82782 -3.64944 -3.82438 0.56357 n-local 5120.61492 5132.98027 5203.52822 0.09590 -1.89815 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9.37386 0.002251 0.014942 0.233871 1.03656 10.71568 11.94836 0.001730 0.004548 -0.328986 7.14702 8.80481 9.36493 0.013013 0.021157 0.248142 5.11364 10.71534 11.94815 0.008092 0.006159 -0.328120 11.23108 8.80592 9.36398 -0.017003 0.017128 0.251486 9.18878 10.70934 11.94935 -0.007629 -0.003035 -0.339507 1.06689 3.14031 7.98005 -0.004016 -0.001957 0.045648 3.07576 1.23663 13.41048 -0.000933 0.007818 -0.288874 5.08327 3.14006 7.98086 0.002787 -0.003452 0.044817 7.15005 1.23662 13.41220 0.003553 0.010661 -0.287924 9.18879 3.11877 8.03446 0.001722 0.012858 -0.056018 11.22751 1.23665 13.41152 -0.002850 0.009311 -0.285222 0.99818 6.96990 8.04041 0.011834 -0.051606 -0.076649 3.07452 5.02588 13.41160 0.001437 0.015071 -0.291889 5.15380 6.96963 8.03946 -0.014987 -0.050879 -0.073679 7.14891 5.02730 13.41073 0.000899 0.002534 -0.289275 9.18745 6.95846 7.97822 0.003365 -0.027490 0.046459 11.22685 5.02760 13.41056 -0.000315 0.003069 -0.288286 1.04724 10.74155 7.97143 -0.000451 -0.029496 0.060983 3.07554 8.81375 13.41109 -0.000056 -0.002066 -0.287500 5.10442 10.74205 7.97186 -0.001743 -0.028619 0.060536 7.14913 8.81500 13.41182 0.002332 0.004965 -0.292201 9.18832 10.77321 7.98004 0.001773 -0.047481 0.046373 11.22697 8.81525 13.41073 -0.001016 0.005304 -0.289120 3.07416 3.14112 10.70547 0.006687 -0.044656 -0.037642 1.04008 1.23705 10.59556 0.008165 0.001029 0.302674 7.14998 3.13719 10.70902 -0.004262 -0.045625 -0.026389 5.11148 1.23712 10.59457 -0.016397 0.004704 0.307398 11.22732 3.13686 10.70905 0.004479 -0.037425 -0.032880 9.18915 1.23621 10.59759 -0.002684 -0.016496 0.329594 3.07524 6.92386 10.70898 0.002147 -0.000802 -0.019858 1.03671 5.02562 10.59137 0.000267 -0.008636 0.331055 7.15210 6.92190 10.70691 0.004921 0.003617 -0.030954 5.11418 5.02490 10.59116 -0.008915 -0.006950 0.334966 11.22544 6.92293 10.70666 -0.010125 -0.000151 -0.036323 9.18834 5.03140 10.59246 0.005943 0.003090 0.329626 3.07534 10.71170 10.70658 0.000206 -0.004767 -0.046629 1.03699 8.82100 10.59540 -0.013222 0.026290 0.326650 7.15028 10.71847 10.70784 0.010149 -0.007976 -0.041922 5.11485 8.82121 10.59587 0.004252 0.019991 0.326874 11.22695 10.71857 10.70722 -0.006547 -0.014409 -0.039363 9.18829 8.81585 10.59444 0.005033 0.029410 0.313077 ----------------------------------------------------------------------------------- total drift: -0.000524 -0.002089 -0.241001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.8966605848 eV energy without entropy= -664.8966605848 energy(sigma->0) = -664.89666058 d Force = 0.1713566E-01[ 0.365E-04, 0.342E-01] d Energy = 0.5410532E-02 0.117E-01 d Force = 0.3578665E+03[ 0.358E+03, 0.358E+03] d Ewald = 0.3578679E+03-0.142E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 20 ------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.7095745E+00 (-0.1094905E+02) number of electron 920.0000004 magnetization augmentation part 140.9913411 magnetization free energy = -0.635223082902E+03 energy without entropy= -0.635223082902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6701 total energy-change (2. order) :-0.6063338E+00 (-0.7036216E+00) number of electron 920.0000004 magnetization augmentation part 141.2808298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 1.0880 free energy = -0.635829416738E+03 energy without entropy= -0.635829416738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7920 total energy-change (2. order) :-0.1880033E+00 (-0.1929024E+00) number of electron 920.0000004 magnetization augmentation part 141.2261243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 0.8286 0.8286 free energy = -0.636017420035E+03 energy without entropy= -0.636017420035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7107 total energy-change (2. order) : 0.1147520E-02 (-0.1342335E-01) number of electron 920.0000004 magnetization augmentation part 141.2115404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 0.9338 1.1948 1.1948 free energy = -0.636016272515E+03 energy without entropy= -0.636016272515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6521 total energy-change (2. order) : 0.9516692E-02 (-0.4998461E-02) number of electron 920.0000004 magnetization augmentation part 141.2108471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 1.5358 1.5358 0.9149 0.9149 free energy = -0.636006755823E+03 energy without entropy= -0.636006755823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6833 total energy-change (2. order) :-0.1685806E-02 (-0.3166679E-02) number of electron 920.0000004 magnetization augmentation part 141.2108471 magnetization free energy = -0.636008441629E+03 energy without entropy= -0.636008441629E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.7081 2 -72.7165 3 -72.7056 4 -72.7167 5 -72.7127 6 -72.7190 7 -72.7140 8 -72.7212 9 -72.7163 10 -72.7151 11 -72.7165 12 -72.7228 13 -72.7206 14 -72.7152 15 -72.7206 16 -72.7065 17 -92.1441 18 -92.1372 19 -92.1361 20 -92.1367 21 -92.1445 22 -92.1413 23 -92.1368 24 -92.1411 25 -92.1477 26 -92.1372 27 -92.1475 28 -92.1377 29 -92.1474 30 -92.1314 31 -92.1474 32 -92.1285 33 -92.1368 34 -92.1489 35 -92.1191 36 -92.1355 37 -92.1372 38 -92.1507 39 -92.1196 40 -92.1439 41 -92.1395 42 -92.1493 43 -92.1366 44 -92.1348 45 -92.1404 46 -92.1463 47 -92.1362 48 -92.1271 49-112.4494 50-112.4267 51-112.4503 52-112.4275 53-112.4503 54-112.4407 55-112.4590 56-112.4405 57-112.4575 58-112.4416 59-112.4604 60-112.4284 61-112.4546 62-112.4218 63-112.4530 64-112.4217 65-112.4550 66-112.4285 67 -95.9893 68 -95.7696 69 -95.9892 70 -95.7699 71 -96.0271 72 -95.7720 73 -96.0339 74 -95.7661 75 -96.0322 76 -95.7648 77 -95.9847 78 -95.7673 79 -95.9805 80 -95.7685 81 -95.9796 82 -95.7668 83 -95.9930 84 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0.017 -3.966 0.003 0.060 -0.053 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.99513 E6 (eV) : -16.4380 E8 (eV) : -12.5571 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 479397.32392479311.45275************ -1.48068 17.38276 -0.12889 Hartree499029.81712498946.79237************ -0.48969 8.73261 -0.04709 E(xc) -4066.87759 -4067.67932 -4076.75431 -0.00184 0.04794 -0.00033 Local ************************************ 1.91167 -26.17387 0.16308 n-local 5120.06351 5139.77578 5203.75691 -0.05260 -0.40929 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0.400E+01 -.911E+03 0.513E-01 -.458E+01 0.914E+03 0.211E-03 0.578E+00 -.324E+01 -.152E-03 -.281E-03 -.413E-01 -.170E+00 -.414E+00 -.828E+03 0.183E+00 0.295E+00 0.824E+03 -.145E-01 0.119E+00 0.340E+01 0.200E-02 0.466E-02 -.169E-01 0.169E+00 0.401E+01 -.911E+03 -.187E+00 -.459E+01 0.914E+03 0.141E-01 0.564E+00 -.325E+01 -.703E-03 -.390E-03 -.417E-01 -.108E+00 -.134E+01 -.823E+03 0.130E+00 0.131E+01 0.820E+03 -.193E-01 0.434E-01 0.365E+01 -.805E-03 0.119E-02 -.204E-01 ----------------------------------------------------------------------------------------------- -.119E+00 0.488E+01 0.922E+01 -.142E-12 -.306E-12 0.944E-11 0.625E-01 -.518E+01 -.362E+01 0.416E-01 0.194E+00 -.479E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54020 4.79488 3.05642 -0.009883 0.066499 0.707360 0.00945 1.95964 3.09106 -0.014881 -0.020968 0.237530 4.59635 4.79576 3.05740 -0.064033 0.046273 0.671034 3.06687 1.96009 3.09375 0.016405 -0.020919 0.134799 7.64844 4.80657 3.05622 0.109035 -0.020695 0.397376 6.12512 1.95987 3.09070 0.020159 -0.013921 0.245574 10.71176 4.80561 3.05394 -0.089787 -0.002249 0.479500 9.18103 1.95877 3.08331 -0.022752 0.004963 0.483089 1.53892 10.48972 3.09454 -0.009366 -0.068354 0.401046 0.00998 7.64470 3.05948 0.087783 -0.074325 0.694342 4.59587 10.48985 3.09457 0.014939 -0.059448 0.400978 3.06837 7.65010 3.04540 -0.038485 -0.122573 0.901090 7.65272 10.48718 3.09068 0.001787 -0.049070 0.405090 6.12456 7.64507 3.05942 -0.071909 -0.078577 0.697848 10.70888 10.48694 3.09156 -0.023249 -0.045619 0.380914 9.18134 7.64119 3.07291 -0.034307 -0.087588 0.461310 1.53768 0.98431 1.53130 0.013979 0.039709 -0.134811 0.01276 3.82088 1.50640 -0.014432 -0.028088 -0.188136 1.53961 0.99529 4.67040 -0.011972 -0.009434 -0.079559 0.00072 3.84446 4.65256 0.066870 0.041068 -0.238199 4.59735 0.98513 1.53085 -0.023064 0.033485 -0.127186 3.06697 3.82100 1.50762 0.014056 -0.050091 -0.175257 4.59512 0.99541 4.67044 0.007809 -0.007495 -0.083504 3.06712 3.83738 4.66351 0.006523 0.091601 -0.287475 7.65356 0.98583 1.52904 -0.024100 -0.001625 -0.151792 6.12119 3.82172 1.50629 0.033948 -0.030261 -0.180981 7.65106 0.99077 4.67689 0.034120 0.038213 -0.187418 6.13345 3.84521 4.65139 -0.059939 0.030069 -0.206402 10.70692 0.98542 1.52900 0.035576 -0.003010 -0.150966 9.18072 3.82231 1.50294 -0.013913 0.009608 -0.137237 10.70975 0.99075 4.67623 -0.028859 0.035665 -0.171637 9.17960 3.85056 4.64576 0.011563 0.009239 -0.279707 1.53758 6.67157 1.50251 -0.004887 0.014122 -0.273932 0.01242 9.52925 1.52549 -0.009750 0.011930 -0.203912 1.54658 6.67016 4.64974 -0.001782 0.058688 -0.492046 0.00694 9.50371 4.67046 0.026435 0.031049 -0.229933 4.59646 6.67169 1.50317 0.025176 0.013547 -0.288851 3.06776 9.54239 1.52082 -0.002499 -0.054772 -0.188324 4.58759 6.67017 4.64853 0.017864 0.063110 -0.461910 3.06744 9.50450 4.67298 0.002668 0.035904 -0.261695 7.65173 6.68803 1.49860 0.033215 -0.067599 -0.140015 6.12214 9.52916 1.52569 0.014310 0.015024 -0.208028 7.64465 6.66752 4.65560 0.014868 0.072410 -0.305494 6.12778 9.50432 4.67068 -0.020332 0.028684 -0.239177 10.70819 6.68758 1.49964 -0.017151 -0.069412 -0.167029 9.18043 9.51804 1.52867 0.006451 0.068793 -0.207983 10.71661 6.66789 4.65521 -0.014446 0.055285 -0.305078 9.18029 9.50197 4.66632 0.003451 0.041354 -0.187844 3.07534 1.22776 9.36524 -0.000135 0.026459 0.048682 1.03475 3.12548 11.92526 -0.003474 0.004803 0.084403 7.15681 1.22365 9.37591 -0.015059 0.030725 0.038503 5.11499 3.12496 11.92500 0.006674 0.005584 0.086018 11.22046 1.22361 9.37594 0.014821 0.033213 0.037704 9.18842 3.13090 11.92559 -0.000943 -0.000504 0.079075 3.07504 5.00522 9.38687 0.000172 0.043450 0.010098 1.04133 6.92210 11.92551 0.008618 0.004997 0.080450 7.14928 5.02023 9.38757 0.001816 0.029008 0.009451 5.10875 6.92174 11.92597 -0.004829 0.003954 0.081330 11.22704 5.02051 9.38666 -0.000417 0.026893 0.014992 9.18899 6.92485 11.92660 -0.001668 0.002811 0.087341 3.07610 8.81758 9.38548 -0.002218 0.015360 0.016702 1.03655 10.71632 11.92313 -0.001211 0.005276 0.089595 7.14754 8.80568 9.37668 0.010403 0.027362 0.032059 5.11410 10.71598 11.92297 0.004325 0.008165 0.091916 11.23032 8.80663 9.37587 -0.009911 0.025170 0.035922 9.18852 10.70898 11.92359 -0.001407 0.008444 0.085186 1.06816 3.13931 8.00714 -0.009406 0.000898 0.039640 3.07573 1.23729 13.39450 -0.000335 0.007259 -0.336786 5.08192 3.13899 8.00792 0.009221 0.000510 0.038212 7.15024 1.23748 13.39636 0.002497 0.011262 -0.335576 9.18887 3.11759 8.05781 0.001043 0.018680 -0.053421 11.22740 1.23745 13.39580 -0.002125 0.010835 -0.333460 0.99682 6.96796 8.06273 0.016880 -0.055110 -0.065784 3.07458 5.02695 13.39538 0.001242 0.018413 -0.340746 5.15509 6.96769 8.06194 -0.018606 -0.054762 -0.064316 7.14890 5.02764 13.39465 0.002332 0.004271 -0.337620 9.18754 6.95735 8.00534 0.001903 -0.032547 0.043689 11.22690 5.02800 13.39455 -0.001185 0.004472 -0.336963 1.04773 10.73991 7.99909 -0.001850 -0.031703 0.053857 3.07556 8.81360 13.39516 0.000389 -0.000615 -0.336256 5.10383 10.74048 7.99952 0.000592 -0.031666 0.053517 7.14919 8.81529 13.39563 0.001744 0.006670 -0.340603 9.18840 10.77216 8.00725 0.001032 -0.053613 0.042262 11.22701 8.81554 13.39471 -0.000747 0.006335 -0.337515 3.07437 3.13948 10.69120 0.005394 -0.035348 0.022086 1.04082 1.23730 10.60727 -0.000096 -0.002654 0.096035 7.14979 3.13532 10.69555 -0.002683 -0.032461 0.022614 5.11053 1.23749 10.60666 -0.005450 -0.002797 0.098704 11.22741 3.13535 10.69533 0.003206 -0.028758 0.019810 9.18912 1.23542 10.61075 -0.002849 -0.007008 0.115125 3.07529 6.92414 10.69594 0.002034 0.000428 0.025174 1.03667 5.02532 10.60480 -0.000124 -0.002611 0.114693 7.15257 6.92205 10.69299 0.004830 0.004313 0.026994 5.11396 5.02480 10.60479 -0.003658 -0.001324 0.115880 11.22487 6.92298 10.69259 -0.009734 0.000212 0.024453 9.18848 5.03220 10.60544 0.002720 -0.006318 0.114814 3.07522 10.71132 10.69174 0.002788 -0.001028 0.021368 1.03611 8.82284 10.60851 -0.004145 0.008779 0.111516 7.15047 10.71841 10.69331 0.005234 -0.008615 0.019893 5.11531 8.82282 10.60903 0.001193 0.005452 0.110679 11.22677 10.71821 10.69304 -0.003969 -0.010487 0.019961 9.18837 8.81728 10.60672 0.001914 0.019273 0.101282 ----------------------------------------------------------------------------------- total drift: -0.014737 -0.106822 0.800042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.0035719813 eV energy without entropy= -665.0035719813 energy(sigma->0) = -665.00357198 d Force = 0.1142993E+00[-0.204E+00, 0.433E+00] d Energy = 0.1069114E+00 0.739E-02 d Force =-0.8702115E+03[-0.871E+03,-0.870E+03] d Ewald =-0.8702320E+03 0.205E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.106911 1 .order -0.114299 -0.432559 0.203960 (g-gl).g = 0.290E+00 g.g = 0.407E+00 gl.gl = 0.836E+00 g(Force) = 0.407E+00 g(Stress)= 0.000E+00 ortho =-0.128E-03 gamma = 0.34659 trial = 1.06185 opt step = 0.70510 (harmonic = 0.72160) maximal distance =0.01837201 next E = -665.038114 (d E = -0.14145) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 21 ------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6304 total energy-change (2. order) : 0.3493004E-01 (-0.1234851E+01) number of electron 920.0000004 magnetization augmentation part 141.2190012 magnetization free energy = -0.635971825785E+03 energy without entropy= -0.635971825785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6677 total energy-change (2. order) :-0.6691947E-01 (-0.7451817E-01) number of electron 920.0000004 magnetization augmentation part 141.2057174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 1.1545 free energy = -0.636038745257E+03 energy without entropy= -0.636038745257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7987 total energy-change (2. order) :-0.1820062E-01 (-0.1840707E-01) number of electron 920.0000004 magnetization augmentation part 141.2053014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7836 0.8847 0.6826 free energy = -0.636056945878E+03 energy without entropy= -0.636056945878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7542 total energy-change (2. order) :-0.3153557E-04 (-0.1425684E-02) number of electron 920.0000004 magnetization augmentation part 141.2005795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 0.9096 0.9969 0.9969 free energy = -0.636056977414E+03 energy without entropy= -0.636056977414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6735 total energy-change (2. order) : 0.1178559E-02 (-0.3475896E-03) number of electron 920.0000004 magnetization augmentation part 141.2022209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 1.5453 1.5453 1.0577 0.7245 free energy = -0.636055798854E+03 energy without entropy= -0.636055798854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6368 total energy-change (2. order) : 0.1358538E-03 (-0.4600970E-03) number of electron 920.0000004 magnetization augmentation part 141.2022209 magnetization free energy = -0.636055663001E+03 energy without entropy= -0.636055663001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.7034 2 -72.7086 3 -72.7021 4 -72.7069 5 -72.7032 6 -72.7093 7 -72.7035 8 -72.7121 9 -72.7094 10 -72.7040 11 -72.7093 12 -72.7092 13 -72.7111 14 -72.7044 15 -72.7111 16 -72.6999 17 -92.1345 18 -92.1263 19 -92.1265 20 -92.1274 21 -92.1344 22 -92.1306 23 -92.1269 24 -92.1315 25 -92.1366 26 -92.1264 27 -92.1385 28 -92.1283 29 -92.1366 30 -92.1195 31 -92.1385 32 -92.1189 33 -92.1254 34 -92.1380 35 -92.1123 36 -92.1283 37 -92.1261 38 -92.1383 39 -92.1133 40 -92.1370 41 -92.1287 42 -92.1382 43 -92.1276 44 -92.1275 45 -92.1291 46 -92.1367 47 -92.1275 48 -92.1197 49-112.4459 50-112.4344 51-112.4448 52-112.4354 53-112.4450 54-112.4469 55-112.4523 56-112.4468 57-112.4498 58-112.4478 59-112.4535 60-112.4352 61-112.4480 62-112.4294 63-112.4469 64-112.4286 65-112.4499 66-112.4363 67 -95.9792 68 -95.7919 69 -95.9787 70 -95.7915 71 -96.0171 72 -95.7940 73 -96.0251 74 -95.7879 75 -96.0226 76 -95.7860 77 -95.9736 78 -95.7888 79 -95.9708 80 -95.7894 81 -95.9692 82 -95.7881 83 -95.9834 84 -95.7915 85 -76.4448 86 -76.4040 87 -76.4241 88 -76.4039 89 -76.4244 90 -76.4288 91 -76.4178 92 -76.4316 93 -76.4414 94 -76.4318 95 -76.4434 96 -76.4283 97 -76.4273 98 -76.4260 99 -76.4188 100 -76.4265 101 -76.4220 102 -76.4100 E-fermi : -0.2029 XC(G=0): -4.8235 alpha+bet : -5.0783 Fermi energy: -0.2029419883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6677 2.00000 2 -74.6611 2.00000 3 -74.6596 2.00000 4 -74.6585 2.00000 5 -74.6577 2.00000 6 -74.6543 2.00000 7 -74.6536 2.00000 8 -74.6524 2.00000 9 -74.6508 2.00000 10 -74.6497 2.00000 11 -74.6484 2.00000 12 -74.6473 2.00000 13 -74.6461 2.00000 14 -74.6457 2.00000 15 -74.6412 2.00000 16 -74.6411 2.00000 17 -39.1131 2.00000 18 -39.0876 2.00000 19 -39.0875 2.00000 20 -39.0534 2.00000 21 -39.0532 2.00000 22 -39.0370 2.00000 23 -39.0369 2.00000 24 -38.9844 2.00000 25 -38.9842 2.00000 26 -38.9839 2.00000 27 -38.9839 2.00000 28 -38.9656 2.00000 29 -38.9652 2.00000 30 -38.9265 2.00000 31 -38.9265 2.00000 32 -38.9183 2.00000 33 -38.8917 2.00000 34 -38.8909 2.00000 35 -38.8883 2.00000 36 -38.8879 2.00000 37 -38.8879 2.00000 38 -38.8875 2.00000 39 -38.8746 2.00000 40 -38.8741 2.00000 41 -38.8693 2.00000 42 -38.8692 2.00000 43 -38.8683 2.00000 44 -38.8682 2.00000 45 -38.8635 2.00000 46 -38.8500 2.00000 47 -38.8499 2.00000 48 -38.8497 2.00000 49 -38.8495 2.00000 50 -38.8491 2.00000 51 -38.8484 2.00000 52 -38.8435 2.00000 53 -38.8421 2.00000 54 -38.8399 2.00000 55 -38.8397 2.00000 56 -38.8306 2.00000 57 -38.8303 2.00000 58 -38.8302 2.00000 59 -38.8300 2.00000 60 -38.8137 2.00000 61 -38.7273 2.00000 62 -38.6984 2.00000 63 -38.6975 2.00000 64 -38.6682 2.00000 65 -24.4425 2.00000 66 -24.4292 2.00000 67 -24.4285 2.00000 68 -24.4283 2.00000 69 -24.4280 2.00000 70 -24.4237 2.00000 71 -24.4224 2.00000 72 -24.4092 2.00000 73 -24.4082 2.00000 74 -24.3913 2.00000 75 -24.3910 2.00000 76 -24.3894 2.00000 77 -24.3880 2.00000 78 -24.3357 2.00000 79 -24.3352 2.00000 80 -24.3191 2.00000 81 -24.3190 2.00000 82 -24.2849 2.00000 83 -24.2824 2.00000 84 -24.2817 2.00000 85 -24.2812 2.00000 86 -24.2792 2.00000 87 -24.2771 2.00000 88 -24.2746 2.00000 89 -24.2738 2.00000 90 -24.2714 2.00000 91 -24.2713 2.00000 92 -24.2711 2.00000 93 -24.2704 2.00000 94 -24.2674 2.00000 95 -24.2670 2.00000 96 -24.2657 2.00000 97 -24.2651 2.00000 98 -24.2645 2.00000 99 -24.2641 2.00000 100 -24.2558 2.00000 101 -24.2556 2.00000 102 -24.2552 2.00000 103 -24.2547 2.00000 104 -24.2534 2.00000 105 -24.2532 2.00000 106 -24.2529 2.00000 107 -24.2522 2.00000 108 -24.2492 2.00000 109 -24.2486 2.00000 110 -24.2457 2.00000 111 -24.2452 2.00000 112 -24.2438 2.00000 113 -24.2410 2.00000 114 -24.2401 2.00000 115 -24.2373 2.00000 116 -24.2372 2.00000 117 -24.2364 2.00000 118 -24.2340 2.00000 119 -24.2328 2.00000 120 -24.2322 2.00000 121 -24.2313 2.00000 122 -24.2297 2.00000 123 -24.2287 2.00000 124 -24.2282 2.00000 125 -24.2277 2.00000 126 -24.2261 2.00000 127 -24.2256 2.00000 128 -24.2247 2.00000 129 -24.2235 2.00000 130 -24.2222 2.00000 131 -24.2217 2.00000 132 -24.2213 2.00000 133 -24.2209 2.00000 134 -24.2199 2.00000 135 -24.2188 2.00000 136 -24.2178 2.00000 137 -24.2171 2.00000 138 -24.2160 2.00000 139 -24.2157 2.00000 140 -24.2146 2.00000 141 -24.2141 2.00000 142 -24.2133 2.00000 143 -24.2131 2.00000 144 -24.2120 2.00000 145 -24.2118 2.00000 146 -24.2114 2.00000 147 -24.2110 2.00000 148 -24.2084 2.00000 149 -24.2070 2.00000 150 -24.2058 2.00000 151 -24.2046 2.00000 152 -24.2030 2.00000 153 -24.2011 2.00000 154 -24.1975 2.00000 155 -20.5765 2.00000 156 -19.9740 2.00000 157 -19.9734 2.00000 158 -19.8809 2.00000 159 -19.8673 2.00000 160 -19.4536 2.00000 161 -19.4524 2.00000 162 -19.4433 2.00000 163 -19.4430 2.00000 164 -18.8070 2.00000 165 -18.8059 2.00000 166 -18.8024 2.00000 167 -18.8018 2.00000 168 -18.7864 2.00000 169 -18.7814 2.00000 170 -18.6565 2.00000 171 -18.6527 2.00000 172 -18.2555 2.00000 173 -15.7893 2.00000 174 -15.5846 2.00000 175 -15.5776 2.00000 176 -15.5280 2.00000 177 -15.4976 2.00000 178 -15.4706 2.00000 179 -15.4493 2.00000 180 -15.4161 2.00000 181 -15.4041 2.00000 182 -15.3795 2.00000 183 -15.3643 2.00000 184 -15.2947 2.00000 185 -15.2927 2.00000 186 -15.2484 2.00000 187 -15.2433 2.00000 188 -15.1407 2.00000 189 -15.1388 2.00000 190 -15.1363 2.00000 191 -15.1344 2.00000 192 -14.6719 2.00000 193 -14.6693 2.00000 194 -14.5958 2.00000 195 -14.5949 2.00000 196 -13.9719 2.00000 197 -13.9706 2.00000 198 -13.9691 2.00000 199 -13.9685 2.00000 200 -13.8451 2.00000 201 -13.5732 2.00000 202 -13.5728 2.00000 203 -13.5137 2.00000 204 -13.5126 2.00000 205 -13.4719 2.00000 206 -13.2813 2.00000 207 -13.2804 2.00000 208 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2.00000 257 -6.3449 2.00000 258 -6.3423 2.00000 259 -6.2726 2.00000 260 -6.2711 2.00000 261 -6.2344 2.00000 262 -6.2334 2.00000 263 -6.2105 2.00000 264 -6.2080 2.00000 265 -6.1633 2.00000 266 -6.1616 2.00000 267 -6.1544 2.00000 268 -6.1512 2.00000 269 -6.1498 2.00000 270 -6.1484 2.00000 271 -6.1438 2.00000 272 -6.1404 2.00000 273 -6.1309 2.00000 274 -6.1149 2.00000 275 -6.0652 2.00000 276 -6.0648 2.00000 277 -5.9081 2.00000 278 -5.9076 2.00000 279 -5.8181 2.00000 280 -5.8180 2.00000 281 -5.7848 2.00000 282 -5.6944 2.00000 283 -5.6890 2.00000 284 -5.6749 2.00000 285 -5.6690 2.00000 286 -5.4486 2.00000 287 -5.4480 2.00000 288 -5.3745 2.00000 289 -5.3733 2.00000 290 -5.2038 2.00000 291 -5.2023 2.00000 292 -5.1872 2.00000 293 -5.1154 2.00000 294 -5.1133 2.00000 295 -5.1132 2.00000 296 -5.1119 2.00000 297 -5.0857 2.00000 298 -5.0852 2.00000 299 -5.0384 2.00000 300 -5.0365 2.00000 301 -5.0268 2.00000 302 -5.0265 2.00000 303 -5.0135 2.00000 304 -5.0124 2.00000 305 -4.9354 2.00000 306 -4.9348 2.00000 307 -4.9209 2.00000 308 -4.9204 2.00000 309 -4.8599 2.00000 310 -4.8594 2.00000 311 -4.8387 2.00000 312 -4.8385 2.00000 313 -4.7562 2.00000 314 -4.7560 2.00000 315 -4.7393 2.00000 316 -4.7319 2.00000 317 -4.6920 2.00000 318 -4.6909 2.00000 319 -4.6761 2.00000 320 -4.6745 2.00000 321 -4.5705 2.00000 322 -4.5634 2.00000 323 -4.5393 2.00000 324 -4.5330 2.00000 325 -4.5145 2.00000 326 -4.5124 2.00000 327 -4.3564 2.00000 328 -4.3544 2.00000 329 -4.3233 2.00000 330 -4.3227 2.00000 331 -4.3192 2.00000 332 -4.3191 2.00000 333 -4.3050 2.00000 334 -4.3036 2.00000 335 -4.2576 2.00000 336 -4.2513 2.00000 337 -4.2020 2.00000 338 -4.1984 2.00000 339 -4.1943 2.00000 340 -4.1934 2.00000 341 -4.1238 2.00000 342 -4.1235 2.00000 343 -4.0668 2.00000 344 -4.0597 2.00000 345 -3.9200 2.00000 346 -3.9192 2.00000 347 -3.8886 2.00000 348 -3.8332 2.00000 349 -3.8175 2.00000 350 -3.8154 2.00000 351 -3.7283 2.00000 352 -3.6918 2.00000 353 -3.6868 2.00000 354 -3.6778 2.00000 355 -3.6706 2.00000 356 -3.6655 2.00000 357 -3.6625 2.00000 358 -3.6618 2.00000 359 -3.6607 2.00000 360 -3.6487 2.00000 361 -3.6480 2.00000 362 -3.6320 2.00000 363 -3.6267 2.00000 364 -3.6179 2.00000 365 -3.6136 2.00000 366 -3.5705 2.00000 367 -3.5339 2.00000 368 -3.5117 2.00000 369 -3.5103 2.00000 370 -3.5050 2.00000 371 -3.5006 2.00000 372 -3.4983 2.00000 373 -3.4884 2.00000 374 -3.4026 2.00000 375 -3.3596 2.00000 376 -3.3561 2.00000 377 -3.3509 2.00000 378 -3.2420 2.00000 379 -3.2412 2.00000 380 -3.2360 2.00000 381 -3.2268 2.00000 382 -3.2257 2.00000 383 -3.2071 2.00000 384 -3.2065 2.00000 385 -3.1735 2.00000 386 -3.1723 2.00000 387 -3.1659 2.00000 388 -3.1645 2.00000 389 -3.1573 2.00000 390 -3.1541 2.00000 391 -3.1498 2.00000 392 -3.1489 2.00000 393 -3.1041 2.00000 394 -3.1031 2.00000 395 -3.1015 2.00000 396 -3.0886 2.00000 397 -3.0855 2.00000 398 -3.0689 2.00000 399 -3.0641 2.00000 400 -3.0632 2.00000 401 -3.0449 2.00000 402 -3.0427 2.00000 403 -3.0376 2.00000 404 -3.0345 2.00000 405 -3.0235 2.00000 406 -3.0175 2.00000 407 -3.0043 2.00000 408 -2.9611 2.00000 409 -2.9427 2.00000 410 -2.9270 2.00000 411 -2.9089 2.00000 412 -2.8960 2.00000 413 -2.8940 2.00000 414 -2.8929 2.00000 415 -2.8504 2.00000 416 -2.8496 2.00000 417 -2.7979 2.00000 418 -2.7707 2.00000 419 -2.7048 2.00000 420 -2.6915 2.00000 421 -2.6913 2.00000 422 -2.6881 2.00000 423 -2.6864 2.00000 424 -2.6109 2.00000 425 -2.6085 2.00000 426 -2.5186 2.00000 427 -2.5174 2.00000 428 -2.4738 2.00000 429 -2.4724 2.00000 430 -2.4372 2.00000 431 -2.4004 2.00000 432 -2.3982 2.00000 433 -2.2972 2.00000 434 -2.2938 2.00000 435 -2.2891 2.00000 436 -2.2867 2.00000 437 -2.2141 2.00000 438 -2.2127 2.00000 439 -2.1374 2.00000 440 -2.1371 2.00000 441 -1.9410 2.00000 442 -1.8683 2.00000 443 -1.8675 2.00000 444 -1.8411 2.00000 445 -1.7180 2.00000 446 -1.7160 2.00000 447 -1.4776 2.00000 448 -1.4774 2.00000 449 -1.4617 2.00000 450 -1.4611 2.00000 451 -1.4195 2.00000 452 -1.4185 2.00000 453 -1.4181 2.00000 454 -1.4176 2.00000 455 -1.4028 2.00000 456 -1.2346 2.00000 457 -1.2340 2.00000 458 -0.8203 2.00000 459 -0.8201 2.00000 460 -0.7558 2.00000 461 0.1686 0.00000 462 0.6365 0.00000 463 1.0963 0.00000 464 1.1015 0.00000 465 1.1088 0.00000 466 1.1135 0.00000 467 1.3829 0.00000 468 1.3832 0.00000 469 1.4252 0.00000 470 1.4255 0.00000 471 1.4811 0.00000 472 1.4839 0.00000 473 1.4942 0.00000 474 1.4961 0.00000 475 1.5029 0.00000 476 1.5040 0.00000 477 1.7716 0.00000 478 1.7733 0.00000 479 1.8278 0.00000 480 1.8300 0.00000 481 1.9024 0.00000 482 1.9163 0.00000 483 1.9579 0.00000 484 1.9590 0.00000 485 1.9886 0.00000 486 1.9969 0.00000 487 1.9992 0.00000 488 2.0343 0.00000 489 2.0345 0.00000 490 2.0408 0.00000 491 2.0426 0.00000 492 2.0431 0.00000 493 2.0448 0.00000 494 2.0479 0.00000 495 2.1244 0.00000 496 2.1290 0.00000 497 2.2010 0.00000 498 2.2067 0.00000 499 2.2171 0.00000 500 2.2259 0.00000 501 2.2272 0.00000 502 2.2325 0.00000 503 2.2364 0.00000 504 2.2633 0.00000 505 2.2646 0.00000 506 2.3038 0.00000 507 2.3052 0.00000 508 2.3658 0.00000 509 2.3779 0.00000 510 2.4468 0.00000 511 2.4532 0.00000 512 2.4635 0.00000 513 2.5032 0.00000 514 2.5745 0.00000 515 2.5972 0.00000 516 2.6010 0.00000 517 2.6158 0.00000 518 2.6243 0.00000 519 2.6270 0.00000 520 2.6324 0.00000 521 2.6377 0.00000 522 2.6423 0.00000 523 2.6555 0.00000 524 2.6602 0.00000 525 2.7615 0.00000 526 2.7621 0.00000 527 2.7656 0.00000 528 2.7665 0.00000 529 2.7683 0.00000 530 2.7704 0.00000 531 2.7763 0.00000 532 2.7930 0.00000 533 2.7937 0.00000 534 2.8543 0.00000 535 2.8553 0.00000 536 2.8883 0.00000 537 2.8890 0.00000 538 2.9940 0.00000 539 3.0652 0.00000 540 3.0660 0.00000 541 3.1295 0.00000 542 3.1323 0.00000 543 3.1435 0.00000 544 3.1505 0.00000 545 3.2138 0.00000 546 3.2199 0.00000 547 3.2706 0.00000 548 3.2734 0.00000 549 3.3051 0.00000 550 3.3140 0.00000 551 3.5996 0.00000 552 3.6017 0.00000 553 3.6497 0.00000 554 3.6539 0.00000 555 3.6714 0.00000 556 3.6793 0.00000 557 3.7462 0.00000 558 3.7465 0.00000 559 3.7569 0.00000 560 3.7596 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -74.6666 2.00000 2 -74.6633 2.00000 3 -74.6600 2.00000 4 -74.6581 2.00000 5 -74.6570 2.00000 6 -74.6548 2.00000 7 -74.6538 2.00000 8 -74.6512 2.00000 9 -74.6505 2.00000 10 -74.6495 2.00000 11 -74.6486 2.00000 12 -74.6477 2.00000 13 -74.6471 2.00000 14 -74.6438 2.00000 15 -74.6424 2.00000 16 -74.6408 2.00000 17 -39.1058 2.00000 18 -39.0849 2.00000 19 -39.0695 2.00000 20 -39.0695 2.00000 21 -39.0257 2.00000 22 -39.0252 2.00000 23 -39.0248 2.00000 24 -39.0167 2.00000 25 -39.0070 2.00000 26 -38.9689 2.00000 27 -38.9683 2.00000 28 -38.9653 2.00000 29 -38.9647 2.00000 30 -38.9645 2.00000 31 -38.9613 2.00000 32 -38.9393 2.00000 33 -38.9144 2.00000 34 -38.9036 2.00000 35 -38.8913 2.00000 36 -38.8886 2.00000 37 -38.8878 2.00000 38 -38.8804 2.00000 39 -38.8796 2.00000 40 -38.8732 2.00000 41 -38.8724 2.00000 42 -38.8716 2.00000 43 -38.8660 2.00000 44 -38.8638 2.00000 45 -38.8619 2.00000 46 -38.8590 2.00000 47 -38.8583 2.00000 48 -38.8572 2.00000 49 -38.8565 2.00000 50 -38.8561 2.00000 51 -38.8503 2.00000 52 -38.8479 2.00000 53 -38.8432 2.00000 54 -38.8407 2.00000 55 -38.8247 2.00000 56 -38.8165 2.00000 57 -38.8086 2.00000 58 -38.7728 2.00000 59 -38.7715 2.00000 60 -38.7583 2.00000 61 -38.7492 2.00000 62 -38.7191 2.00000 63 -38.7182 2.00000 64 -38.6925 2.00000 65 -24.4386 2.00000 66 -24.4300 2.00000 67 -24.4275 2.00000 68 -24.4261 2.00000 69 -24.4252 2.00000 70 -24.4235 2.00000 71 -24.4230 2.00000 72 -24.4221 2.00000 73 -24.4110 2.00000 74 -24.4091 2.00000 75 -24.3854 2.00000 76 -24.3656 2.00000 77 -24.3650 2.00000 78 -24.3543 2.00000 79 -24.3443 2.00000 80 -24.3437 2.00000 81 -24.2943 2.00000 82 -24.2877 2.00000 83 -24.2809 2.00000 84 -24.2795 2.00000 85 -24.2792 2.00000 86 -24.2775 2.00000 87 -24.2757 2.00000 88 -24.2744 2.00000 89 -24.2725 2.00000 90 -24.2719 2.00000 91 -24.2704 2.00000 92 -24.2700 2.00000 93 -24.2693 2.00000 94 -24.2678 2.00000 95 -24.2675 2.00000 96 -24.2664 2.00000 97 -24.2659 2.00000 98 -24.2629 2.00000 99 -24.2625 2.00000 100 -24.2590 2.00000 101 -24.2579 2.00000 102 -24.2565 2.00000 103 -24.2561 2.00000 104 -24.2544 2.00000 105 -24.2535 2.00000 106 -24.2520 2.00000 107 -24.2514 2.00000 108 -24.2496 2.00000 109 -24.2492 2.00000 110 -24.2483 2.00000 111 -24.2463 2.00000 112 -24.2421 2.00000 113 -24.2413 2.00000 114 -24.2395 2.00000 115 -24.2376 2.00000 116 -24.2360 2.00000 117 -24.2349 2.00000 118 -24.2342 2.00000 119 -24.2331 2.00000 120 -24.2321 2.00000 121 -24.2317 2.00000 122 -24.2307 2.00000 123 -24.2300 2.00000 124 -24.2287 2.00000 125 -24.2277 2.00000 126 -24.2271 2.00000 127 -24.2247 2.00000 128 -24.2242 2.00000 129 -24.2238 2.00000 130 -24.2226 2.00000 131 -24.2223 2.00000 132 -24.2219 2.00000 133 -24.2193 2.00000 134 -24.2190 2.00000 135 -24.2180 2.00000 136 -24.2173 2.00000 137 -24.2162 2.00000 138 -24.2159 2.00000 139 -24.2149 2.00000 140 -24.2146 2.00000 141 -24.2142 2.00000 142 -24.2138 2.00000 143 -24.2136 2.00000 144 -24.2131 2.00000 145 -24.2111 2.00000 146 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -28.98466 E6 (eV) : -16.4319 E8 (eV) : -12.5527 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 479109.76722478937.75282************ -0.04517 11.81334 -0.19575 Hartree498763.55903498638.41082************ -0.01841 7.02623 -0.09273 E(xc) -4066.45810 -4067.40461 -4076.32914 -0.00008 0.04651 -0.00049 Local ************************999602.62221 0.06318 -18.78422 0.27948 n-local 5120.28475 5137.47202 5203.71950 -0.00077 -0.91740 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-0.008310 -0.038179 3.06754 3.83832 4.66134 -0.003324 0.062278 -0.163992 7.65207 0.98580 1.52603 0.005607 0.002517 -0.046762 6.12167 3.82059 1.50195 0.019465 0.000673 -0.033795 7.65170 0.99126 4.67455 0.017667 0.021671 -0.092702 6.13331 3.84559 4.65005 -0.040429 0.016370 -0.122588 10.70872 0.98527 1.52585 -0.003707 0.003351 -0.043974 9.18050 3.82331 1.50052 -0.007886 -0.001505 -0.038094 10.70926 0.99115 4.67421 -0.017806 0.020929 -0.085505 9.17987 3.85044 4.64239 0.004698 0.005268 -0.158121 1.53662 6.67179 1.49768 0.013321 0.004281 -0.085196 0.01211 9.53078 1.52203 -0.001120 -0.024408 -0.074403 1.54764 6.67180 4.64272 -0.013038 0.011518 -0.259021 0.00669 9.50477 4.66731 0.026140 0.002188 -0.110320 4.59788 6.67172 1.49801 -0.009365 0.005553 -0.090875 3.06796 9.54549 1.51583 -0.006747 -0.107086 -0.027597 4.58709 6.67196 4.64188 0.013469 0.012024 -0.238487 3.06743 9.50603 4.67005 0.001185 -0.000114 -0.132334 7.65283 6.68894 1.49426 0.007453 -0.078859 0.005764 6.12234 9.53072 1.52212 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9.38157 -0.000867 0.014600 0.104252 1.03656 10.71611 11.93160 -0.000418 0.004652 -0.055824 7.14737 8.80539 9.37273 0.011521 0.025129 0.119569 5.11394 10.71577 11.93143 0.005850 0.007052 -0.053917 11.23057 8.80639 9.37187 -0.012892 0.022138 0.123459 9.18861 10.70910 11.93224 -0.003835 0.003219 -0.062560 1.06774 3.13965 7.99804 -0.009459 0.000208 -0.003884 3.07574 1.23707 13.39987 -0.000515 0.005250 -0.281014 5.08238 3.13935 7.99883 0.008846 -0.000390 -0.005002 7.15018 1.23719 13.40168 0.002396 0.008528 -0.280465 9.18884 3.11798 8.04996 0.000904 0.017091 -0.095049 11.22744 1.23718 13.40109 -0.002410 0.007906 -0.278219 0.99728 6.96861 8.05523 0.016812 -0.051236 -0.108873 3.07456 5.02659 13.40083 0.001124 0.014425 -0.284754 5.15466 6.96834 8.05438 -0.019079 -0.050729 -0.107013 7.14890 5.02752 13.40005 0.001691 0.002163 -0.282382 9.18751 6.95772 7.99623 0.001956 -0.030010 -0.001569 11.22688 5.02786 13.39993 -0.001172 0.002395 -0.281714 1.04757 10.74046 7.98980 -0.002050 -0.029310 0.010766 3.07556 8.81365 13.40051 0.000144 -0.001889 -0.280436 5.10403 10.74100 7.99023 0.000363 -0.029151 0.010559 7.14917 8.81519 13.40107 0.001615 0.004472 -0.284439 9.18837 10.77251 7.99811 0.000972 -0.050447 -0.001903 11.22700 8.81544 13.40009 -0.001047 0.004345 -0.281587 3.07430 3.14003 10.69599 0.005883 -0.040263 0.003218 1.04057 1.23722 10.60334 0.002766 -0.002530 0.174066 7.14985 3.13595 10.70008 -0.003485 -0.038619 0.007678 5.11085 1.23736 10.60260 -0.009556 -0.001342 0.177556 11.22738 3.13586 10.69994 0.003433 -0.033277 0.003479 9.18913 1.23569 10.60633 -0.003025 -0.011653 0.196070 3.07527 6.92405 10.70032 0.001979 -0.001071 0.011714 1.03668 5.02542 10.60028 -0.000067 -0.005931 0.196275 7.15242 6.92200 10.69766 0.004905 0.002927 0.008938 5.11404 5.02483 10.60021 -0.005629 -0.004381 0.198523 11.22506 6.92296 10.69732 -0.010346 -0.001117 0.005398 9.18843 5.03193 10.60108 0.003592 -0.004106 0.195904 3.07526 10.71145 10.69673 0.001859 -0.003519 -0.000356 1.03640 8.82222 10.60411 -0.007496 0.014168 0.192768 7.15041 10.71843 10.69819 0.006739 -0.009759 0.000299 5.11516 8.82228 10.60461 0.002271 0.009743 0.192335 11.22683 10.71833 10.69780 -0.005090 -0.013219 0.001282 9.18834 8.81680 10.60260 0.002730 0.022053 0.181256 ----------------------------------------------------------------------------------- total drift: 0.005741 0.043827 -0.291695 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.0403264293 eV energy without entropy= -665.0403264293 energy(sigma->0) = -665.04032643 d Force = 0.3698821E-01[ 0.545E-02, 0.685E-01] d Energy = 0.3675445E-01 0.234E-03 d Force = 0.2924538E+03[ 0.292E+03, 0.292E+03] d Ewald = 0.2924546E+03-0.787E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 22 ------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5808 total energy-change (2. order) : 0.9319877E-01 (-0.3071184E+01) number of electron 920.0000005 magnetization augmentation part 141.1106565 magnetization free energy = -0.635962600084E+03 energy without entropy= -0.635962600084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6748 total energy-change (2. order) :-0.1092202E+00 (-0.1281689E+00) number of electron 920.0000005 magnetization augmentation part 141.2493812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 0.9875 free energy = -0.636071820283E+03 energy without entropy= -0.636071820283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7990 total energy-change (2. order) :-0.3593184E-01 (-0.3805831E-01) number of electron 920.0000005 magnetization augmentation part 141.2136259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8174 0.8174 0.8174 free energy = -0.636107752119E+03 energy without entropy= -0.636107752119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6915 total energy-change (2. order) : 0.1307763E-02 (-0.2270482E-02) number of electron 920.0000005 magnetization augmentation part 141.2131011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 0.8854 1.3762 1.3762 free energy = -0.636106444356E+03 energy without entropy= -0.636106444356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6245 total energy-change (2. order) : 0.2169022E-02 (-0.1769287E-02) number of electron 920.0000005 magnetization augmentation part 141.2102778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 1.5276 1.5276 0.8741 0.8741 free energy = -0.636104275334E+03 energy without entropy= -0.636104275334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7400 total energy-change (2. order) :-0.7179770E-03 (-0.6390008E-03) number of electron 920.0000005 magnetization augmentation part 141.2102778 magnetization free energy = -0.636104993311E+03 energy without entropy= -0.636104993311E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.7062 2 -72.7161 3 -72.7061 4 -72.7140 5 -72.7054 6 -72.7168 7 -72.7059 8 -72.7183 9 -72.7174 10 -72.7102 11 -72.7177 12 -72.7109 13 -72.7181 14 -72.7104 15 -72.7184 16 -72.7068 17 -92.1406 18 -92.1332 19 -92.1386 20 -92.1392 21 -92.1409 22 -92.1377 23 -92.1389 24 -92.1441 25 -92.1445 26 -92.1332 27 -92.1489 28 -92.1402 29 -92.1445 30 -92.1268 31 -92.1492 32 -92.1297 33 -92.1296 34 -92.1432 35 -92.1238 36 -92.1396 37 -92.1304 38 -92.1445 39 -92.1248 40 -92.1486 41 -92.1340 42 -92.1436 43 -92.1401 44 -92.1392 45 -92.1346 46 -92.1417 47 -92.1399 48 -92.1313 49-112.4495 50-112.4087 51-112.4540 52-112.4090 53-112.4538 54-112.4221 55-112.4664 56-112.4231 57-112.4665 58-112.4237 59-112.4671 60-112.4119 61-112.4608 62-112.4043 63-112.4579 64-112.4051 65-112.4582 66-112.4084 67 -95.9840 68 -95.7670 69 -95.9842 70 -95.7685 71 -96.0197 72 -95.7694 73 -96.0275 74 -95.7643 75 -96.0271 76 -95.7636 77 -95.9827 78 -95.7654 79 -95.9736 80 -95.7676 81 -95.9737 82 -95.7651 83 -95.9847 84 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-3.996 0.002 -0.013 -0.052 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.01201 E6 (eV) : -16.4473 E8 (eV) : -12.5647 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 479951.03026479926.38412************ -1.25965 11.82505 0.25197 Hartree499578.44470499527.62226************ -0.41893 7.92906 0.13631 E(xc) -4067.38170 -4068.07205 -4077.28490 -0.00154 0.05011 0.00025 Local ************************************ 1.62955 -19.68608 -0.39513 n-local 5120.38636 5141.82544 5204.75457 -0.04349 -1.00848 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0.367E+01 -.909E+03 -.674E-01 -.422E+01 0.913E+03 -.439E-02 0.538E+00 -.332E+01 -.145E-03 -.382E-02 -.779E-02 -.134E+00 -.120E+00 -.829E+03 0.150E+00 0.199E-02 0.826E+03 -.182E-01 0.103E+00 0.333E+01 0.130E-02 0.108E-01 0.380E-01 0.856E-01 0.358E+01 -.909E+03 -.104E+00 -.410E+01 0.913E+03 0.176E-01 0.519E+00 -.334E+01 -.274E-03 -.438E-02 -.817E-02 -.879E-01 -.913E+00 -.825E+03 0.109E+00 0.865E+00 0.821E+03 -.216E-01 0.508E-01 0.357E+01 -.287E-03 0.373E-02 0.272E-01 ----------------------------------------------------------------------------------------------- -.909E-01 0.517E+01 0.191E+01 -.775E-13 -.746E-12 -.739E-11 0.674E-01 -.524E+01 -.433E+01 0.213E-01 0.325E-01 0.230E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54036 4.79612 3.07049 -0.021206 0.052280 0.094903 0.00958 1.95903 3.09816 -0.004316 -0.014901 -0.096418 4.59554 4.79700 3.07095 -0.026037 0.031313 0.078003 3.06712 1.95862 3.09994 0.007326 0.001993 -0.158595 7.65017 4.80624 3.06717 0.047817 -0.032769 -0.055140 6.12508 1.95949 3.09764 0.006078 -0.016402 -0.081194 10.71055 4.80562 3.06584 -0.048027 -0.024644 -0.008565 9.18073 1.95866 3.09241 -0.011866 0.008892 0.081159 1.53875 10.48973 3.10363 -0.005637 -0.055999 -0.030998 0.01111 7.64498 3.07462 0.038072 -0.066222 0.050646 4.59619 10.48994 3.10375 0.004682 -0.053073 -0.035640 3.06795 7.64944 3.06500 -0.021312 -0.109175 0.128016 7.65281 10.48676 3.10079 -0.000753 -0.033857 -0.030013 6.12386 7.64543 3.07441 -0.041855 -0.072999 0.062194 10.70856 10.48671 3.10125 -0.012766 -0.037342 -0.042080 9.18096 7.64212 3.08322 -0.018133 -0.066305 -0.030468 1.53794 0.98529 1.52751 0.010361 0.034142 0.043759 0.01213 3.82125 1.50447 -0.006485 -0.004812 0.013436 1.53929 0.99485 4.66836 -0.009332 -0.018478 0.090832 0.00293 3.84552 4.64593 0.038333 0.002296 0.041825 4.59696 0.98590 1.52737 -0.015966 0.029488 0.045641 3.06699 3.82121 1.50684 0.012095 -0.029923 0.013662 4.59539 0.99501 4.66850 0.009751 -0.015244 0.085422 3.06700 3.84045 4.65547 0.009274 0.027769 0.014051 7.65369 0.98595 1.52652 -0.028919 0.000245 0.021700 6.12216 3.82164 1.50426 0.018658 -0.000236 0.019170 7.65196 0.99185 4.67224 0.021013 0.017103 0.023562 6.13150 3.84603 4.64540 -0.034700 -0.004878 0.057760 10.70691 0.98557 1.52659 0.036510 0.000943 0.021348 9.18033 3.82234 1.50089 -0.004706 0.031154 0.043321 10.70885 0.99179 4.67195 -0.019625 0.014880 0.034664 9.17985 3.85080 4.63788 0.010110 -0.030816 0.022355 1.53813 6.67179 1.49798 -0.001276 0.046604 0.012645 0.01234 9.52823 1.52160 -0.010024 0.029084 0.023134 1.54606 6.67087 4.63669 -0.007486 0.018818 -0.059148 0.00816 9.50392 4.66489 0.015751 0.026999 0.028907 4.59614 6.67196 1.49833 0.015036 0.047060 0.003371 3.06746 9.53757 1.51903 0.001688 -0.005682 0.026965 4.58818 6.67092 4.63650 0.022112 0.024551 -0.047376 3.06749 9.50464 4.66638 0.000978 0.039019 0.023697 7.65219 6.68434 1.49846 0.017842 -0.010719 0.049998 6.12248 9.52827 1.52175 0.010939 0.032209 0.018699 7.64579 6.66843 4.64702 0.013062 0.046939 0.014884 6.12662 9.50441 4.66486 -0.010598 0.024638 0.025508 10.70816 6.68386 1.49882 -0.006441 -0.008297 0.038516 9.18037 9.51994 1.52366 0.005498 0.065315 0.016038 10.71515 6.66845 4.64665 -0.009203 0.035200 0.016923 9.18028 9.50229 4.66211 0.003327 0.029602 0.043883 3.07537 1.22877 9.37127 -0.000856 0.023017 0.014196 1.03434 3.12558 11.92322 0.003103 0.003594 0.161891 7.15597 1.22500 9.38153 -0.008809 0.021610 0.006023 5.11555 3.12507 11.92301 -0.000795 0.005504 0.163535 11.22123 1.22522 9.38145 0.009006 0.020050 0.006877 9.18836 3.13103 11.92324 -0.000637 -0.004634 0.160941 3.07506 5.00743 9.39091 -0.000076 0.021669 -0.003577 1.04190 6.92229 11.92328 0.002875 0.004669 0.161116 7.14947 5.02163 9.39167 -0.000318 0.019262 -0.005864 5.10842 6.92193 11.92372 -0.001521 0.003559 0.162423 11.22688 5.02171 9.39113 0.001479 0.020112 -0.005239 9.18884 6.92490 11.92456 -0.000013 0.003933 0.166701 3.07605 8.81824 9.39009 -0.002443 0.019475 -0.006044 1.03653 10.71652 11.92127 -0.001900 0.004770 0.165563 7.14808 8.80685 9.38202 0.006484 0.025907 0.003685 5.11436 10.71630 11.92121 0.001524 0.006125 0.167184 11.22973 8.80766 9.38139 -0.005910 0.025056 0.006279 9.18835 10.70914 11.92143 0.001464 0.010199 0.166846 1.06767 3.13936 8.00609 -0.011022 0.001996 0.026723 3.07570 1.23752 13.38159 -0.000196 0.004486 -0.284201 5.08239 3.13901 8.00681 0.011193 0.002276 0.025788 7.15035 1.23786 13.38347 0.001066 0.008544 -0.282942 9.18891 3.11844 8.05251 0.000105 0.018149 -0.053090 11.22729 1.23780 13.38302 -0.001274 0.008719 -0.281614 0.99767 6.96557 8.05681 0.018036 -0.050915 -0.064962 3.07463 5.02760 13.38230 0.000712 0.015975 -0.287769 5.15414 6.96533 8.05610 -0.018596 -0.050771 -0.063491 7.14898 5.02773 13.38167 0.002751 0.003313 -0.286012 9.18763 6.95595 8.00439 0.000271 -0.032972 0.029877 11.22685 5.02810 13.38160 -0.001490 0.003403 -0.285707 1.04762 10.73856 7.99872 -0.002487 -0.030866 0.040691 3.07557 8.81352 13.38227 0.000198 -0.000306 -0.283865 5.10387 10.73913 7.99914 0.001588 -0.031357 0.040674 7.14927 8.81549 13.38256 0.001123 0.005630 -0.288232 9.18844 10.76979 8.00629 0.000211 -0.050672 0.029749 11.22696 8.81573 13.38177 -0.000429 0.004880 -0.285547 3.07465 3.13761 10.69181 0.002943 -0.016314 0.012961 1.04093 1.23717 10.61521 -0.004171 -0.004523 0.016033 7.14962 3.13354 10.69635 -0.000478 -0.014758 0.009405 5.11010 1.23741 10.61476 0.001618 -0.006407 0.018002 11.22758 3.13381 10.69594 0.000156 -0.014816 0.009747 9.18898 1.23489 10.61970 -0.001969 -0.000574 0.022367 3.07538 6.92408 10.69692 0.000570 0.001931 0.009370 1.03666 5.02504 10.61374 0.000029 0.001559 0.024622 7.15279 6.92219 10.69386 0.002660 0.002640 0.014737 5.11370 5.02459 10.61384 -0.000028 0.002763 0.024271 11.22439 6.92292 10.69330 -0.005598 0.000200 0.015348 9.18865 5.03197 10.61439 -0.000409 -0.010078 0.024044 3.07532 10.71116 10.69220 0.002311 -0.001315 0.018133 1.03578 8.82346 10.61730 0.000665 -0.003589 0.021080 7.15079 10.71794 10.69380 0.000304 -0.005388 0.014448 5.11541 8.82323 10.61780 -0.000714 -0.003799 0.020192 11.22654 10.71759 10.69356 -0.001293 -0.004373 0.014278 9.18849 8.81828 10.61499 -0.000655 0.007694 0.017398 ----------------------------------------------------------------------------------- total drift: -0.002108 -0.040722 -0.113189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1170058936 eV energy without entropy= -665.1170058936 energy(sigma->0) = -665.11700589 d Force = 0.7455450E-01[ 0.324E-01, 0.117E+00] d Energy = 0.7667946E-01-0.212E-02 d Force =-0.8475676E+03[-0.848E+03,-0.847E+03] d Ewald =-0.8475715E+03 0.395E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.076679 1 .order -0.074555 -0.116710 -0.032399 (g-gl).g = 0.133E+00 g.g = 0.123E+00 gl.gl = 0.407E+00 g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho =-0.153E-01 gamma = 0.32565 trial = 0.99050 opt step = 1.37113 (harmonic = 1.37113) maximal distance =0.01886321 next E = -665.121106 (d E = -0.08078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 23 ------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6112 total energy-change (2. order) : 0.2580645E-01 (-0.4570394E+00) number of electron 920.0000005 magnetization augmentation part 141.1856189 magnetization free energy = -0.636078468880E+03 energy without entropy= -0.636078468880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6813 total energy-change (2. order) :-0.1581236E-01 (-0.2049037E-01) number of electron 920.0000005 magnetization augmentation part 141.2263357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 0.9819 free energy = -0.636094281240E+03 energy without entropy= -0.636094281240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7906 total energy-change (2. order) :-0.5375658E-02 (-0.5660058E-02) number of electron 920.0000005 magnetization augmentation part 141.2139504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 0.9346 0.9346 free energy = -0.636099656898E+03 energy without entropy= -0.636099656898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6648 total energy-change (2. order) : 0.2754805E-03 (-0.3257456E-03) number of electron 920.0000005 magnetization augmentation part 141.2142181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 0.8700 1.4944 1.4944 free energy = -0.636099381418E+03 energy without entropy= -0.636099381418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6337 total energy-change (2. order) : 0.1040009E-03 (-0.2622461E-03) number of electron 920.0000005 magnetization augmentation part 141.2137066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 1.7801 1.3471 0.8364 0.8364 free energy = -0.636099277417E+03 energy without entropy= -0.636099277417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7635 total energy-change (2. order) :-0.7609189E-04 (-0.6768856E-04) number of electron 920.0000005 magnetization augmentation part 141.2137066 magnetization free energy = -0.636099353509E+03 energy without entropy= -0.636099353509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.7086 2 -72.7197 3 -72.7086 4 -72.7175 5 -72.7076 6 -72.7203 7 -72.7079 8 -72.7221 9 -72.7215 10 -72.7131 11 -72.7219 12 -72.7133 13 -72.7220 14 -72.7133 15 -72.7222 16 -72.7102 17 -92.1421 18 -92.1361 19 -92.1468 20 -92.1465 21 -92.1424 22 -92.1404 23 -92.1467 24 -92.1509 25 -92.1477 26 -92.1360 27 -92.1547 28 -92.1479 29 -92.1476 30 -92.1293 31 -92.1553 32 -92.1365 33 -92.1309 34 -92.1449 35 -92.1302 36 -92.1465 37 -92.1321 38 -92.1472 39 -92.1313 40 -92.1554 41 -92.1353 42 -92.1456 43 -92.1471 44 -92.1463 45 -92.1362 46 -92.1436 47 -92.1471 48 -92.1387 49-112.4515 50-112.3995 51-112.4577 52-112.3997 53-112.4574 54-112.4129 55-112.4730 56-112.4144 57-112.4740 58-112.4148 59-112.4731 60-112.4037 61-112.4663 62-112.3955 63-112.4626 64-112.3971 65-112.4617 66-112.3983 67 -95.9877 68 -95.7599 69 -95.9882 70 -95.7622 71 -96.0218 72 -95.7623 73 -96.0296 74 -95.7577 75 -96.0302 76 -95.7576 77 -95.9884 78 -95.7589 79 -95.9765 80 -95.7619 81 -95.9774 82 -95.7589 83 -95.9869 84 -95.7592 85 -76.4718 86 -76.4438 87 -76.4644 88 -76.4450 89 -76.4650 90 -76.4621 91 -76.4629 92 -76.4706 93 -76.4813 94 -76.4706 95 -76.4800 96 -76.4717 97 -76.4635 98 -76.4636 99 -76.4588 100 -76.4652 101 -76.4566 102 -76.4531 E-fermi : -0.4245 XC(G=0): -4.8227 alpha+bet : -5.0783 Fermi energy: -0.4245128403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6785 2.00000 2 -74.6717 2.00000 3 -74.6698 2.00000 4 -74.6695 2.00000 5 -74.6665 2.00000 6 -74.6647 2.00000 7 -74.6645 2.00000 8 -74.6602 2.00000 9 -74.6594 2.00000 10 -74.6589 2.00000 11 -74.6583 2.00000 12 -74.6579 2.00000 13 -74.6529 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2.00000 64 -38.6794 2.00000 65 -24.4543 2.00000 66 -24.4422 2.00000 67 -24.4417 2.00000 68 -24.4397 2.00000 69 -24.4396 2.00000 70 -24.4362 2.00000 71 -24.4334 2.00000 72 -24.4197 2.00000 73 -24.4191 2.00000 74 -24.4013 2.00000 75 -24.4003 2.00000 76 -24.3979 2.00000 77 -24.3961 2.00000 78 -24.3439 2.00000 79 -24.3429 2.00000 80 -24.3332 2.00000 81 -24.3330 2.00000 82 -24.3001 2.00000 83 -24.2976 2.00000 84 -24.2895 2.00000 85 -24.2890 2.00000 86 -24.2866 2.00000 87 -24.2861 2.00000 88 -24.2855 2.00000 89 -24.2829 2.00000 90 -24.2822 2.00000 91 -24.2789 2.00000 92 -24.2784 2.00000 93 -24.2773 2.00000 94 -24.2770 2.00000 95 -24.2762 2.00000 96 -24.2751 2.00000 97 -24.2685 2.00000 98 -24.2678 2.00000 99 -24.2676 2.00000 100 -24.2666 2.00000 101 -24.2661 2.00000 102 -24.2646 2.00000 103 -24.2599 2.00000 104 -24.2588 2.00000 105 -24.2582 2.00000 106 -24.2568 2.00000 107 -24.2561 2.00000 108 -24.2532 2.00000 109 -24.2500 2.00000 110 -24.2478 2.00000 111 -24.2469 2.00000 112 -24.2436 2.00000 113 -24.2418 2.00000 114 -24.2366 2.00000 115 -24.2345 2.00000 116 -24.2339 2.00000 117 -24.2335 2.00000 118 -24.2329 2.00000 119 -24.2289 2.00000 120 -24.2272 2.00000 121 -24.2252 2.00000 122 -24.2228 2.00000 123 -24.2219 2.00000 124 -24.2174 2.00000 125 -24.2120 2.00000 126 -24.2101 2.00000 127 -24.2085 2.00000 128 -24.2059 2.00000 129 -24.2053 2.00000 130 -24.2042 2.00000 131 -24.2039 2.00000 132 -24.2030 2.00000 133 -24.2019 2.00000 134 -24.2016 2.00000 135 -24.2011 2.00000 136 -24.1985 2.00000 137 -24.1978 2.00000 138 -24.1977 2.00000 139 -24.1970 2.00000 140 -24.1969 2.00000 141 -24.1961 2.00000 142 -24.1948 2.00000 143 -24.1937 2.00000 144 -24.1921 2.00000 145 -24.1914 2.00000 146 -24.1898 2.00000 147 -24.1881 2.00000 148 -24.1867 2.00000 149 -24.1849 2.00000 150 -24.1829 2.00000 151 -24.1798 2.00000 152 -24.1749 2.00000 153 -24.1737 2.00000 154 -24.1700 2.00000 155 -20.6622 2.00000 156 -20.0526 2.00000 157 -20.0519 2.00000 158 -19.9509 2.00000 159 -19.9405 2.00000 160 -19.5204 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2.00000 257 -6.3669 2.00000 258 -6.3668 2.00000 259 -6.2928 2.00000 260 -6.2926 2.00000 261 -6.2572 2.00000 262 -6.2530 2.00000 263 -6.2358 2.00000 264 -6.2340 2.00000 265 -6.2032 2.00000 266 -6.2011 2.00000 267 -6.1942 2.00000 268 -6.1900 2.00000 269 -6.1866 2.00000 270 -6.1806 2.00000 271 -6.1767 2.00000 272 -6.1755 2.00000 273 -6.1736 2.00000 274 -6.1730 2.00000 275 -6.0924 2.00000 276 -6.0914 2.00000 277 -5.9259 2.00000 278 -5.9244 2.00000 279 -5.9230 2.00000 280 -5.9226 2.00000 281 -5.7962 2.00000 282 -5.7094 2.00000 283 -5.7045 2.00000 284 -5.6908 2.00000 285 -5.6850 2.00000 286 -5.4665 2.00000 287 -5.4656 2.00000 288 -5.3970 2.00000 289 -5.3944 2.00000 290 -5.2560 2.00000 291 -5.2557 2.00000 292 -5.2052 2.00000 293 -5.1307 2.00000 294 -5.1295 2.00000 295 -5.1286 2.00000 296 -5.1280 2.00000 297 -5.1083 2.00000 298 -5.1067 2.00000 299 -5.0589 2.00000 300 -5.0581 2.00000 301 -5.0453 2.00000 302 -5.0445 2.00000 303 -5.0338 2.00000 304 -5.0333 2.00000 305 -4.9637 2.00000 306 -4.9633 2.00000 307 -4.9512 2.00000 308 -4.9511 2.00000 309 -4.8756 2.00000 310 -4.8746 2.00000 311 -4.8568 2.00000 312 -4.8554 2.00000 313 -4.7967 2.00000 314 -4.7912 2.00000 315 -4.7571 2.00000 316 -4.7566 2.00000 317 -4.7158 2.00000 318 -4.7121 2.00000 319 -4.6582 2.00000 320 -4.6579 2.00000 321 -4.6247 2.00000 322 -4.6244 2.00000 323 -4.5836 2.00000 324 -4.5800 2.00000 325 -4.5751 2.00000 326 -4.5694 2.00000 327 -4.3681 2.00000 328 -4.3670 2.00000 329 -4.3490 2.00000 330 -4.3463 2.00000 331 -4.3238 2.00000 332 -4.3232 2.00000 333 -4.3083 2.00000 334 -4.3074 2.00000 335 -4.2724 2.00000 336 -4.2684 2.00000 337 -4.2218 2.00000 338 -4.2211 2.00000 339 -4.2148 2.00000 340 -4.2132 2.00000 341 -4.1354 2.00000 342 -4.1351 2.00000 343 -4.0866 2.00000 344 -4.0653 2.00000 345 -3.9433 2.00000 346 -3.9319 2.00000 347 -3.9303 2.00000 348 -3.9162 2.00000 349 -3.8384 2.00000 350 -3.8351 2.00000 351 -3.7415 2.00000 352 -3.7165 2.00000 353 -3.7125 2.00000 354 -3.7095 2.00000 355 -3.7061 2.00000 356 -3.6965 2.00000 357 -3.6945 2.00000 358 -3.6745 2.00000 359 -3.6663 2.00000 360 -3.6551 2.00000 361 -3.6536 2.00000 362 -3.6319 2.00000 363 -3.6252 2.00000 364 -3.6189 2.00000 365 -3.6151 2.00000 366 -3.5783 2.00000 367 -3.5440 2.00000 368 -3.5279 2.00000 369 -3.5102 2.00000 370 -3.5039 2.00000 371 -3.5025 2.00000 372 -3.4954 2.00000 373 -3.4925 2.00000 374 -3.4064 2.00000 375 -3.3656 2.00000 376 -3.3640 2.00000 377 -3.3536 2.00000 378 -3.2444 2.00000 379 -3.2423 2.00000 380 -3.2420 2.00000 381 -3.2370 2.00000 382 -3.2358 2.00000 383 -3.2320 2.00000 384 -3.2318 2.00000 385 -3.2234 2.00000 386 -3.2185 2.00000 387 -3.2175 2.00000 388 -3.2166 2.00000 389 -3.1733 2.00000 390 -3.1725 2.00000 391 -3.1686 2.00000 392 -3.1665 2.00000 393 -3.0945 2.00000 394 -3.0926 2.00000 395 -3.0901 2.00000 396 -3.0748 2.00000 397 -3.0744 2.00000 398 -3.0722 2.00000 399 -3.0718 2.00000 400 -3.0510 2.00000 401 -3.0489 2.00000 402 -3.0423 2.00000 403 -3.0421 2.00000 404 -3.0415 2.00000 405 -3.0324 2.00000 406 -3.0099 2.00000 407 -2.9892 2.00000 408 -2.9632 2.00000 409 -2.9266 2.00000 410 -2.9139 2.00000 411 -2.8962 2.00000 412 -2.8835 2.00000 413 -2.8784 2.00000 414 -2.8778 2.00000 415 -2.8722 2.00000 416 -2.8665 2.00000 417 -2.7975 2.00000 418 -2.7676 2.00000 419 -2.7258 2.00000 420 -2.6965 2.00000 421 -2.6959 2.00000 422 -2.6939 2.00000 423 -2.6938 2.00000 424 -2.5983 2.00000 425 -2.5943 2.00000 426 -2.5106 2.00000 427 -2.5101 2.00000 428 -2.4831 2.00000 429 -2.4819 2.00000 430 -2.4729 2.00000 431 -2.4076 2.00000 432 -2.4057 2.00000 433 -2.3040 2.00000 434 -2.3010 2.00000 435 -2.2985 2.00000 436 -2.2973 2.00000 437 -2.2462 2.00000 438 -2.2412 2.00000 439 -2.1614 2.00000 440 -2.1609 2.00000 441 -1.9562 2.00000 442 -1.8826 2.00000 443 -1.8825 2.00000 444 -1.8577 2.00000 445 -1.7325 2.00000 446 -1.7299 2.00000 447 -1.4895 2.00000 448 -1.4870 2.00000 449 -1.4806 2.00000 450 -1.4716 2.00000 451 -1.4381 2.00000 452 -1.4373 2.00000 453 -1.4353 2.00000 454 -1.4343 2.00000 455 -1.4231 2.00000 456 -1.2378 2.00000 457 -1.2375 2.00000 458 -0.8370 2.00000 459 -0.8345 2.00000 460 -0.7557 2.00000 461 0.1554 0.00000 462 0.6145 0.00000 463 1.1294 0.00000 464 1.1338 0.00000 465 1.1428 0.00000 466 1.1459 0.00000 467 1.3599 0.00000 468 1.3607 0.00000 469 1.4173 0.00000 470 1.4180 0.00000 471 1.4861 0.00000 472 1.4905 0.00000 473 1.4916 0.00000 474 1.4927 0.00000 475 1.4991 0.00000 476 1.5037 0.00000 477 1.7664 0.00000 478 1.7719 0.00000 479 1.8147 0.00000 480 1.8164 0.00000 481 1.9422 0.00000 482 1.9449 0.00000 483 1.9815 0.00000 484 1.9855 0.00000 485 1.9949 0.00000 486 2.0180 0.00000 487 2.0204 0.00000 488 2.0260 0.00000 489 2.0281 0.00000 490 2.0301 0.00000 491 2.0314 0.00000 492 2.0458 0.00000 493 2.0824 0.00000 494 2.0851 0.00000 495 2.1586 0.00000 496 2.1632 0.00000 497 2.1901 0.00000 498 2.1919 0.00000 499 2.2140 0.00000 500 2.2548 0.00000 501 2.2572 0.00000 502 2.2844 0.00000 503 2.2845 0.00000 504 2.2940 0.00000 505 2.2976 0.00000 506 2.3069 0.00000 507 2.3154 0.00000 508 2.3482 0.00000 509 2.3649 0.00000 510 2.4516 0.00000 511 2.4593 0.00000 512 2.4620 0.00000 513 2.4804 0.00000 514 2.5664 0.00000 515 2.6032 0.00000 516 2.6039 0.00000 517 2.6191 0.00000 518 2.6278 0.00000 519 2.6313 0.00000 520 2.6336 0.00000 521 2.6402 0.00000 522 2.6445 0.00000 523 2.6501 0.00000 524 2.6571 0.00000 525 2.7593 0.00000 526 2.7602 0.00000 527 2.7621 0.00000 528 2.7634 0.00000 529 2.7762 0.00000 530 2.7800 0.00000 531 2.7809 0.00000 532 2.7933 0.00000 533 2.8008 0.00000 534 2.8816 0.00000 535 2.8833 0.00000 536 2.9269 0.00000 537 2.9286 0.00000 538 3.0681 0.00000 539 3.0683 0.00000 540 3.0734 0.00000 541 3.1768 0.00000 542 3.1824 0.00000 543 3.1854 0.00000 544 3.1937 0.00000 545 3.2259 0.00000 546 3.2282 0.00000 547 3.2671 0.00000 548 3.2764 0.00000 549 3.2946 0.00000 550 3.2959 0.00000 551 3.6845 0.00000 552 3.6870 0.00000 553 3.6969 0.00000 554 3.7013 0.00000 555 3.7160 0.00000 556 3.7206 0.00000 557 3.7996 0.00000 558 3.8006 0.00000 559 3.8065 0.00000 560 3.8076 0.00000 k-point 2 : 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2.00000 99 -24.2680 2.00000 100 -24.2661 2.00000 101 -24.2649 2.00000 102 -24.2633 2.00000 103 -24.2624 2.00000 104 -24.2607 2.00000 105 -24.2590 2.00000 106 -24.2577 2.00000 107 -24.2557 2.00000 108 -24.2552 2.00000 109 -24.2494 2.00000 110 -24.2456 2.00000 111 -24.2412 2.00000 112 -24.2401 2.00000 113 -24.2388 2.00000 114 -24.2374 2.00000 115 -24.2343 2.00000 116 -24.2324 2.00000 117 -24.2314 2.00000 118 -24.2302 2.00000 119 -24.2275 2.00000 120 -24.2272 2.00000 121 -24.2245 2.00000 122 -24.2225 2.00000 123 -24.2218 2.00000 124 -24.2177 2.00000 125 -24.2161 2.00000 126 -24.2133 2.00000 127 -24.2126 2.00000 128 -24.2090 2.00000 129 -24.2081 2.00000 130 -24.2079 2.00000 131 -24.2036 2.00000 132 -24.2022 2.00000 133 -24.2015 2.00000 134 -24.2003 2.00000 135 -24.1993 2.00000 136 -24.1982 2.00000 137 -24.1976 2.00000 138 -24.1972 2.00000 139 -24.1969 2.00000 140 -24.1968 2.00000 141 -24.1962 2.00000 142 -24.1955 2.00000 143 -24.1941 2.00000 144 -24.1939 2.00000 145 -24.1906 2.00000 146 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.02252 E6 (eV) : -16.4533 E8 (eV) : -12.5693 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 480274.53359480306.85783************ -1.73171 11.89763 0.42991 Hartree499905.41457499883.21089************ -0.57757 8.25793 0.22642 E(xc) -4067.77568 -4068.36465 -4077.69652 -0.00210 0.05149 0.00055 Local ************************************ 2.24371 -20.06143 -0.66198 n-local 5120.60782 5143.66586 5205.21778 -0.05979 -1.03267 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0.015417 -0.275549 7.65004 4.80618 3.07029 0.054761 -0.042931 -0.165798 6.12479 1.95942 3.09978 0.009715 -0.020189 -0.170305 10.71081 4.80561 3.06856 -0.058925 -0.034366 -0.106310 9.18081 1.95860 3.09293 -0.014609 0.013026 0.045421 1.53873 10.49070 3.10532 -0.006470 -0.080653 -0.113958 0.01082 7.64624 3.07689 0.045684 -0.096984 -0.044652 4.59625 10.49085 3.10553 0.004055 -0.076765 -0.121310 3.06815 7.65058 3.06798 -0.027281 -0.150112 0.029723 7.65287 10.48706 3.10327 -0.001763 -0.044464 -0.121862 6.12425 7.64680 3.07648 -0.053870 -0.107176 -0.026895 10.70860 10.48711 3.10374 -0.015608 -0.050712 -0.135742 9.18112 7.64413 3.08489 -0.022986 -0.104000 -0.122226 1.53788 0.98532 1.52649 0.013326 0.041998 0.088907 0.01194 3.82199 1.50554 -0.004995 -0.015081 0.024149 1.53923 0.99475 4.66789 -0.011919 -0.024448 0.146764 0.00373 3.84563 4.64417 0.036473 -0.003856 0.112350 4.59707 0.98586 1.52648 -0.020820 0.037064 0.088899 3.06678 3.82225 1.50851 0.018110 -0.051768 0.014650 4.59545 0.99489 4.66820 0.013025 -0.019840 0.137264 3.06679 3.84126 4.65321 0.014948 0.016726 0.083795 7.65431 0.98601 1.52671 -0.045619 -0.001518 0.044594 6.12235 3.82205 1.50515 0.019857 -0.003765 0.033679 7.65207 0.99208 4.67135 0.024794 0.016111 0.068783 6.13081 3.84619 4.64361 -0.034130 -0.013606 0.131054 10.70622 0.98568 1.52688 0.055775 -0.001074 0.042524 9.18026 3.82197 1.50103 -0.004179 0.046672 0.072538 10.70869 0.99203 4.67108 -0.023012 0.013161 0.082149 9.17984 3.85094 4.63614 0.012876 -0.048282 0.092951 1.53871 6.67180 1.49809 -0.008722 0.062665 0.046415 0.01243 9.52725 1.52143 -0.013606 0.052631 0.056708 1.54545 6.67051 4.63437 -0.004126 0.021716 0.014244 0.00873 9.50359 4.66396 0.012535 0.036912 0.083443 4.59548 6.67206 1.49846 0.026344 0.062150 0.034797 3.06727 9.53453 1.52026 0.005056 0.039881 0.041513 4.58860 6.67051 4.63443 0.024880 0.029874 0.023322 3.06752 9.50411 4.66497 0.000582 0.055400 0.084383 7.65195 6.68258 1.50007 0.024313 0.015345 0.062088 6.12253 9.52733 1.52161 0.012416 0.056222 0.050681 7.64661 6.66784 4.64465 0.007175 0.062608 0.089232 6.12600 9.50401 4.66388 -0.005319 0.034824 0.080646 10.70850 6.68208 1.50032 -0.011670 0.019506 0.050741 9.18023 9.52046 1.52276 0.008573 0.076165 0.057409 10.71405 6.66794 4.64426 0.001774 0.047254 0.092260 9.18024 9.50195 4.66178 0.004724 0.040324 0.093635 3.07541 1.22921 9.37508 -0.001418 0.024215 -0.023213 1.03405 3.12561 11.91917 0.006721 0.003430 0.238396 7.15555 1.22560 9.38523 -0.006271 0.020432 -0.031689 5.11593 3.12508 11.91898 -0.004672 0.006164 0.240307 11.22160 1.22599 9.38507 0.006963 0.016544 -0.029760 9.18832 3.13119 11.91904 -0.000485 -0.007909 0.238875 3.07507 5.00846 9.39382 -0.000292 0.015349 -0.034058 1.04228 6.92242 11.91916 0.000275 0.004797 0.238299 7.14960 5.02236 9.39465 -0.001697 0.016580 -0.037646 5.10819 6.92208 11.91959 -0.000101 0.003167 0.240169 11.22676 5.02231 9.39432 0.003051 0.019107 -0.039229 9.18875 6.92497 11.92052 0.001039 0.004799 0.244772 3.07606 8.81865 9.39336 -0.003178 0.021494 -0.041444 1.03653 10.71668 11.91730 -0.002618 0.004936 0.242206 7.14835 8.80741 9.38558 0.005091 0.027374 -0.032642 5.11452 10.71651 11.91728 0.000350 0.006024 0.243849 11.22940 8.80815 9.38504 -0.003896 0.027071 -0.030238 9.18824 10.70916 11.91727 0.003190 0.012494 0.246070 1.06765 3.13924 8.00918 -0.011872 0.002574 0.021014 3.07569 1.23769 13.37457 0.000012 0.003113 -0.261932 5.08240 3.13888 8.00988 0.012341 0.003262 0.020155 7.15041 1.23812 13.37647 0.000339 0.007240 -0.261452 9.18893 3.11862 8.05349 -0.000355 0.017964 -0.049608 11.22723 1.23804 13.37607 -0.000835 0.007804 -0.260519 0.99782 6.96440 8.05742 0.018481 -0.048692 -0.059802 3.07466 5.02799 13.37518 0.000484 0.015011 -0.266079 5.15393 6.96417 8.05676 -0.018323 -0.048698 -0.058596 7.14901 5.02781 13.37461 0.003084 0.002950 -0.264955 9.18768 6.95527 8.00752 -0.000599 -0.033281 0.024352 11.22683 5.02819 13.37456 -0.001691 0.002945 -0.264656 1.04764 10.73783 8.00214 -0.002755 -0.030401 0.033825 3.07557 8.81346 13.37526 0.000223 -0.000269 -0.262099 5.10381 10.73842 8.00256 0.002175 -0.031213 0.033894 7.14930 8.81561 13.37545 0.000675 0.005063 -0.265631 9.18847 10.76874 8.00943 -0.000227 -0.049219 0.024277 11.22694 8.81585 13.37473 -0.000151 0.004042 -0.263355 3.07478 3.13667 10.69020 0.001958 -0.008050 0.015087 1.04106 1.23715 10.61977 -0.006531 -0.005906 -0.041613 7.14954 3.13261 10.69492 0.000360 -0.006482 0.008713 5.10981 1.23743 10.61943 0.005347 -0.009046 -0.040076 11.22765 3.13302 10.69440 -0.000962 -0.008528 0.010757 9.18892 1.23459 10.62484 -0.001695 0.002801 -0.040603 3.07542 6.92409 10.69561 0.000045 0.002537 0.007242 1.03666 5.02490 10.61891 0.000076 0.003588 -0.037831 7.15294 6.92226 10.69240 0.002093 0.002045 0.015550 5.11357 5.02450 10.61908 0.001811 0.004679 -0.038956 11.22414 6.92291 10.69176 -0.004261 0.000117 0.017778 9.18873 5.03199 10.61950 -0.001854 -0.012560 -0.038556 3.07534 10.71105 10.69047 0.002504 -0.001020 0.023600 1.03554 8.82393 10.62237 0.003320 -0.010178 -0.040981 7.15094 10.71775 10.69211 -0.002160 -0.004505 0.018301 5.11550 8.82360 10.62287 -0.001616 -0.008771 -0.042023 11.22642 10.71731 10.69192 0.000036 -0.001762 0.017762 9.18855 8.81885 10.61975 -0.001922 0.001813 -0.042578 ----------------------------------------------------------------------------------- total drift: -0.000524 -0.011484 -0.021037 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1218776107 eV energy without entropy= -665.1218776107 energy(sigma->0) = -665.12187761 d Force = 0.5588831E-02[-0.127E-02, 0.125E-01] d Energy = 0.4871717E-02 0.717E-03 d Force =-0.3258226E+03[-0.326E+03,-0.326E+03] d Ewald =-0.3258228E+03 0.219E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 24 ------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.6538531E-01 (-0.2284509E+01) number of electron 920.0000003 magnetization augmentation part 141.2130924 magnetization free energy = -0.636033892104E+03 energy without entropy= -0.636033892104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.8362190E-01 (-0.1002262E+00) number of electron 920.0000003 magnetization augmentation part 141.2158573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 1.0678 free energy = -0.636117513999E+03 energy without entropy= -0.636117513999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7906 total energy-change (2. order) :-0.2792279E-01 (-0.2900942E-01) number of electron 920.0000003 magnetization augmentation part 141.2150174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 0.7830 0.5072 free energy = -0.636145436790E+03 energy without entropy= -0.636145436790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7155 total energy-change (2. order) : 0.1035119E-02 (-0.1546110E-02) number of electron 920.0000003 magnetization augmentation part 141.2142977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7724 0.7704 0.7734 0.7734 free energy = -0.636144401671E+03 energy without entropy= -0.636144401671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6928 total energy-change (2. order) : 0.2554274E-02 (-0.3598472E-03) number of electron 920.0000003 magnetization augmentation part 141.2136587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1357 1.4786 1.4786 0.7928 0.7928 free energy = -0.636141847397E+03 energy without entropy= -0.636141847397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6455 total energy-change (2. order) : 0.1496989E-02 (-0.2785510E-02) number of electron 920.0000003 magnetization augmentation part 141.2136587 magnetization free energy = -0.636140350408E+03 energy without entropy= -0.636140350408E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6815 2 -72.6936 3 -72.6829 4 -72.6907 5 -72.6775 6 -72.6932 7 -72.6773 8 -72.6937 9 -72.6958 10 -72.6822 11 -72.6961 12 -72.6769 13 -72.6939 14 -72.6822 15 -72.6940 16 -72.6839 17 -92.1193 18 -92.1108 19 -92.1138 20 -92.1163 21 -92.1194 22 -92.1149 23 -92.1136 24 -92.1231 25 -92.1215 26 -92.1108 27 -92.1257 28 -92.1164 29 -92.1216 30 -92.1059 31 -92.1257 32 -92.1082 33 -92.1044 34 -92.1184 35 -92.1085 36 -92.1180 37 -92.1050 38 -92.1197 39 -92.1090 40 -92.1269 41 -92.1112 42 -92.1186 43 -92.1191 44 -92.1182 45 -92.1109 46 -92.1179 47 -92.1190 48 -92.1101 49-112.4129 50-112.3864 51-112.4220 52-112.3862 53-112.4217 54-112.3969 55-112.4394 56-112.3992 57-112.4406 58-112.3989 59-112.4383 60-112.3899 61-112.4316 62-112.3826 63-112.4262 64-112.3840 65-112.4248 66-112.3830 67 -95.9520 68 -95.8045 69 -95.9526 70 -95.8073 71 -95.9786 72 -95.8066 73 -95.9856 74 -95.8020 75 -95.9868 76 -95.8011 77 -95.9537 78 -95.8014 79 -95.9403 80 -95.8059 81 -95.9415 82 -95.8026 83 -95.9483 84 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-0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.04404 E6 (eV) : -16.4662 E8 (eV) : -12.5779 % E8 : 43.31 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 480710.64951480795.43393************ 0.29394 16.36787 0.72909 Hartree500350.90703500359.57990************ 0.09570 10.00976 0.37957 E(xc) -4068.16440 -4068.65208 -4078.15007 0.00032 0.05214 0.00108 Local ************************************ -0.37721 -26.33125 -1.11193 n-local 5120.77435 5145.33997 5206.22697 0.01058 -0.57443 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0.299E+01 -.906E+03 -.183E+00 -.344E+01 0.909E+03 -.150E-01 0.451E+00 -.338E+01 -.122E-02 -.470E-02 0.389E-01 -.479E-01 0.539E+00 -.832E+03 0.684E-01 -.642E+00 0.828E+03 -.249E-01 0.786E-01 0.334E+01 0.158E-03 0.104E-01 0.423E-01 -.298E-01 0.275E+01 -.906E+03 0.742E-02 -.316E+01 0.909E+03 0.241E-01 0.425E+00 -.339E+01 0.109E-02 -.473E-02 0.384E-01 -.653E-01 -.103E+00 -.828E+03 0.846E-01 0.197E-01 0.824E+03 -.214E-01 0.746E-01 0.355E+01 -.488E-03 0.231E-02 0.317E-01 ----------------------------------------------------------------------------------------------- 0.193E-01 0.553E+01 0.152E+01 0.748E-13 0.724E-13 -.205E-10 0.162E-01 -.535E+01 -.312E+01 -.255E-01 -.191E+00 0.141E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53936 4.79992 3.07571 -0.001574 -0.002431 -0.057331 0.01006 1.95775 3.09534 0.009157 0.006383 0.063388 4.59472 4.80010 3.07536 0.020641 -0.003283 -0.045051 3.06748 1.95674 3.09509 -0.005132 0.016579 0.092419 7.65261 4.80384 3.06799 -0.028904 -0.020698 0.035280 6.12469 1.95825 3.09529 -0.010670 -0.000914 0.065220 10.70830 4.80381 3.06853 0.020977 -0.026172 0.014659 9.18021 1.95916 3.09630 0.006443 0.003382 0.009374 1.53835 10.48850 3.10284 0.003944 -0.006907 0.028376 0.01259 7.64377 3.07913 -0.027952 -0.007402 -0.057535 4.59659 10.48872 3.10284 -0.007810 -0.009214 0.024423 3.06715 7.64514 3.07545 0.009088 -0.011635 -0.117290 7.65291 10.48538 3.10196 -0.001735 0.006256 0.008858 6.12225 7.64403 3.07925 0.021371 -0.008709 -0.055364 10.70787 10.48529 3.10174 0.006902 0.002860 0.018025 9.18025 7.64281 3.08194 0.007843 0.000438 0.010564 1.53844 0.98754 1.52902 0.004301 -0.012247 -0.009246 0.01131 3.82271 1.50893 0.003703 -0.005856 -0.015858 1.53849 0.99330 4.67451 0.006081 -0.000169 -0.018478 0.00722 3.84566 4.64643 -0.017773 -0.018474 0.078011 4.59623 0.98769 1.52926 -0.002479 -0.012908 -0.012625 3.06731 3.82164 1.51261 -0.000130 -0.007118 -0.029817 4.59624 0.99362 4.67466 -0.003372 -0.000220 -0.020227 3.06715 3.84376 4.65302 0.003110 -0.024270 0.081216 7.65321 0.98604 1.52938 -0.013545 -0.010445 -0.004189 6.12375 3.82267 1.50865 -0.010659 -0.000537 -0.013520 7.65355 0.99336 4.67311 -0.015897 -0.002269 0.030955 6.12767 3.84583 4.64679 0.012642 -0.016674 0.067544 10.70770 0.98585 1.52964 0.010902 -0.009221 -0.007362 9.17990 3.82362 1.50505 0.006508 -0.001192 -0.008147 10.70720 0.99320 4.67357 0.013584 -0.002390 0.025509 9.18049 3.84874 4.63746 -0.001090 -0.031083 0.107073 1.53942 6.67502 1.50071 -0.007607 0.024754 0.026641 0.01191 9.52800 1.52402 -0.010193 0.010805 0.008556 1.54402 6.67091 4.63048 -0.011164 -0.004753 0.175333 0.01050 9.50483 4.66639 -0.008775 0.021594 0.041770 4.59550 6.67544 1.50050 0.004730 0.022832 0.029573 3.06715 9.53050 1.52485 0.003633 0.018352 -0.005316 4.59072 6.67125 4.63149 0.008378 -0.005464 0.160876 3.06759 9.50590 4.66649 -0.001949 0.034792 0.068588 7.65271 6.67984 1.50649 -0.004180 0.019742 -0.033907 6.12328 9.52835 1.52393 0.005171 0.009894 0.008509 7.64863 6.66989 4.64451 -0.002697 0.018277 0.094463 6.12447 9.50500 4.66607 0.006871 0.021110 0.046656 10.70858 6.67952 1.50592 -0.000975 0.023308 -0.025505 9.18040 9.52543 1.52391 0.000279 0.011284 0.008168 10.71194 6.66935 4.64422 0.005810 0.021921 0.097593 9.18039 9.50334 4.66593 0.000256 0.015123 0.017513 3.07541 1.23133 9.38150 -0.000981 0.013995 -0.065595 1.03381 3.12583 11.92335 0.009247 0.005547 0.146978 7.15437 1.22785 9.39098 0.000387 0.009329 -0.071439 5.11644 3.12543 11.92331 -0.008843 0.007891 0.147904 11.22271 1.22837 9.39077 -0.000219 0.004041 -0.069049 9.18823 3.13111 11.92296 0.000180 -0.006647 0.153349 3.07510 5.01130 9.39788 -0.000029 0.000102 -0.059851 1.04305 6.92293 11.92320 -0.006161 0.003547 0.151737 7.14977 5.02467 9.39866 -0.001746 0.007171 -0.062875 5.10771 6.92254 11.92369 0.004452 0.003895 0.152421 11.22667 5.02448 9.39866 0.002277 0.010639 -0.068310 9.18863 6.92535 11.92503 0.001695 0.001472 0.150691 3.07591 8.82058 9.39776 -0.001494 0.017948 -0.071622 1.03638 10.71725 11.92183 -0.001082 -0.001310 0.149534 7.14916 8.80995 9.39103 -0.000197 0.018482 -0.068059 5.11486 10.71723 11.92197 -0.002862 -0.002945 0.149307 11.22855 8.81052 9.39079 -0.000247 0.018872 -0.068230 9.18821 10.70984 11.92163 0.003846 0.010791 0.158174 1.06699 3.13915 8.01643 -0.013596 0.000825 0.027666 3.07566 1.23820 13.34705 -0.000225 0.001596 -0.200208 5.08304 3.13878 8.01704 0.014110 0.001794 0.027119 7.15056 1.23901 13.34903 -0.001088 0.004788 -0.199181 9.18897 3.11989 8.05290 -0.000904 0.015469 -0.033840 11.22708 1.23892 13.34880 0.000203 0.005548 -0.198926 0.99907 6.95956 8.05555 0.019723 -0.050310 -0.042564 3.07474 5.02954 13.34726 0.000098 0.011720 -0.204668 5.15259 6.95935 8.05506 -0.019177 -0.050575 -0.041498 7.14922 5.02812 13.34687 0.003065 0.002040 -0.204069 9.18774 6.95220 8.01504 -0.001509 -0.037259 0.030484 11.22671 5.02852 13.34687 -0.001503 0.001998 -0.204114 1.04754 10.73481 8.01073 -0.003303 -0.033034 0.038130 3.07559 8.81335 13.34777 -0.000320 0.001649 -0.200136 5.10380 10.73537 8.01114 0.002627 -0.034015 0.037978 7.14941 8.81610 13.34757 0.000710 0.005458 -0.203596 9.18851 10.76411 8.01695 -0.000686 -0.051731 0.030338 11.22690 8.81628 13.34711 -0.000160 0.004316 -0.202053 3.07514 3.13440 10.68777 -0.001010 0.013904 0.070389 1.04100 1.23682 10.62675 -0.009520 -0.004183 -0.061003 7.14938 3.13042 10.69251 0.000679 0.014237 0.058279 5.10952 1.23700 10.62670 0.011700 -0.006739 -0.060940 11.22775 3.13101 10.69189 -0.001856 0.009272 0.062508 9.18872 1.23412 10.63301 -0.000479 0.009777 -0.077651 3.07551 6.92425 10.69338 -0.001606 0.004766 0.051492 1.03665 5.02479 10.62730 0.001157 0.008047 -0.070859 7.15334 6.92251 10.69028 -0.001105 0.003352 0.063850 5.11341 5.02456 10.62753 0.003494 0.008029 -0.072839 11.22341 6.92289 10.68959 0.001860 0.003885 0.068219 9.18880 5.03138 10.62773 -0.003898 -0.013057 -0.069858 3.07550 10.71078 10.68821 0.000436 0.004282 0.081412 1.03523 8.82436 10.63039 0.007521 -0.017663 -0.074096 7.15112 10.71715 10.68967 -0.005375 0.003903 0.075370 5.11561 8.82388 10.63083 -0.004309 -0.014013 -0.074798 11.22620 10.71665 10.68958 0.002686 0.008097 0.074653 9.18857 8.82009 10.62707 -0.002728 -0.006026 -0.064421 ----------------------------------------------------------------------------------- total drift: 0.009967 -0.014287 -0.191240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1843947058 eV energy without entropy= -665.1843947058 energy(sigma->0) = -665.18439471 d Force = 0.6826875E-01[ 0.454E-01, 0.912E-01] d Energy = 0.6251710E-01 0.575E-02 d Force =-0.4211836E+03[-0.421E+03,-0.421E+03] d Ewald =-0.4211882E+03 0.459E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.062517 1 .order -0.068269 -0.091157 -0.045380 (g-gl).g = 0.875E-01 g.g = 0.878E-01 gl.gl = 0.123E+00 g(Force) = 0.878E-01 g(Stress)= 0.000E+00 ortho =-0.334E-02 gamma = 0.71288 trial = 1.06663 opt step = 2.12400 (harmonic = 2.12400) maximal distance =0.01709923 next E = -665.212640 (d E = -0.09076) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 25 ------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5744 total energy-change (2. order) : 0.1211464E+00 (-0.2228787E+01) number of electron 920.0000000 magnetization augmentation part 141.2161928 magnetization free energy = -0.636020700971E+03 energy without entropy= -0.636020700971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6812 total energy-change (2. order) :-0.7930549E-01 (-0.1018313E+00) number of electron 920.0000000 magnetization augmentation part 141.2194232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0533 1.0533 free energy = -0.636100006460E+03 energy without entropy= -0.636100006460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7920 total energy-change (2. order) :-0.2964307E-01 (-0.3070015E-01) number of electron 920.0000000 magnetization augmentation part 141.2179947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6326 0.8099 0.4553 free energy = -0.636129649530E+03 energy without entropy= -0.636129649530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7106 total energy-change (2. order) : 0.1065179E-02 (-0.1567515E-02) number of electron 920.0000000 magnetization augmentation part 141.2172458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8220 0.7971 0.8345 0.8345 free energy = -0.636128584351E+03 energy without entropy= -0.636128584351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6580 total energy-change (2. order) : 0.3238164E-02 (-0.4891274E-03) number of electron 920.0000000 magnetization augmentation part 141.2164931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 1.5124 1.5124 0.7743 0.7743 free energy = -0.636125346187E+03 energy without entropy= -0.636125346187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6467 total energy-change (2. order) : 0.4208772E-03 (-0.3162696E-02) number of electron 920.0000000 magnetization augmentation part 141.2164931 magnetization free energy = -0.636124925310E+03 energy without entropy= -0.636124925310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6494 2 -72.6630 3 -72.6517 4 -72.6601 5 -72.6439 6 -72.6622 7 -72.6433 8 -72.6613 9 -72.6652 10 -72.6474 11 -72.6652 12 -72.6392 13 -72.6618 14 -72.6473 15 -72.6621 16 -72.6527 17 -92.0946 18 -92.0813 19 -92.0738 20 -92.0811 21 -92.0946 22 -92.0852 23 -92.0739 24 -92.0907 25 -92.0918 26 -92.0818 27 -92.0924 28 -92.0794 29 -92.0921 30 -92.0804 31 -92.0913 32 -92.0767 33 -92.0744 34 -92.0887 35 -92.0858 36 -92.0849 37 -92.0741 38 -92.0880 39 -92.0850 40 -92.0938 41 -92.0840 42 -92.0881 43 -92.0864 44 -92.0857 45 -92.0821 46 -92.0891 47 -92.0861 48 -92.0767 49-112.3704 50-112.3751 51-112.3828 52-112.3745 53-112.3824 54-112.3824 55-112.4030 56-112.3856 57-112.4043 58-112.3845 59-112.4004 60-112.3778 61-112.3936 62-112.3715 63-112.3863 64-112.3727 65-112.3842 66-112.3694 67 -95.9144 68 -95.8498 69 -95.9150 70 -95.8530 71 -95.9333 72 -95.8514 73 -95.9400 74 -95.8467 75 -95.9416 76 -95.8450 77 -95.9172 78 -95.8443 79 -95.9022 80 -95.8503 81 -95.9037 82 -95.8466 83 -95.9079 84 -95.8456 85 -76.4107 86 -76.3992 87 -76.4111 88 -76.3995 89 -76.4113 90 -76.4073 91 -76.4120 92 -76.4182 93 -76.4215 94 -76.4175 95 -76.4194 96 -76.4173 97 -76.4058 98 -76.4102 99 -76.4062 100 -76.4086 101 -76.4026 102 -76.4050 E-fermi : -0.3251 XC(G=0): -4.8376 alpha+bet : -5.0783 Fermi energy: -0.3251288778 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6200 2.00000 2 -74.6132 2.00000 3 -74.6117 2.00000 4 -74.6107 2.00000 5 -74.6069 2.00000 6 -74.6059 2.00000 7 -74.6041 2.00000 8 -74.6016 2.00000 9 -74.6001 2.00000 10 -74.5997 2.00000 11 -74.5963 2.00000 12 -74.5931 2.00000 13 -74.5917 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2.00000 64 -38.6201 2.00000 65 -24.4016 2.00000 66 -24.3898 2.00000 67 -24.3892 2.00000 68 -24.3889 2.00000 69 -24.3877 2.00000 70 -24.3830 2.00000 71 -24.3813 2.00000 72 -24.3675 2.00000 73 -24.3672 2.00000 74 -24.3495 2.00000 75 -24.3495 2.00000 76 -24.3467 2.00000 77 -24.3466 2.00000 78 -24.2905 2.00000 79 -24.2872 2.00000 80 -24.2737 2.00000 81 -24.2736 2.00000 82 -24.2380 2.00000 83 -24.2357 2.00000 84 -24.2307 2.00000 85 -24.2300 2.00000 86 -24.2279 2.00000 87 -24.2256 2.00000 88 -24.2252 2.00000 89 -24.2227 2.00000 90 -24.2207 2.00000 91 -24.2201 2.00000 92 -24.2194 2.00000 93 -24.2186 2.00000 94 -24.2164 2.00000 95 -24.2156 2.00000 96 -24.2133 2.00000 97 -24.2122 2.00000 98 -24.2112 2.00000 99 -24.2095 2.00000 100 -24.2050 2.00000 101 -24.2045 2.00000 102 -24.2029 2.00000 103 -24.2026 2.00000 104 -24.2014 2.00000 105 -24.2007 2.00000 106 -24.2003 2.00000 107 -24.2002 2.00000 108 -24.1970 2.00000 109 -24.1963 2.00000 110 -24.1944 2.00000 111 -24.1932 2.00000 112 -24.1915 2.00000 113 -24.1895 2.00000 114 -24.1889 2.00000 115 -24.1858 2.00000 116 -24.1848 2.00000 117 -24.1817 2.00000 118 -24.1804 2.00000 119 -24.1795 2.00000 120 -24.1774 2.00000 121 -24.1767 2.00000 122 -24.1761 2.00000 123 -24.1755 2.00000 124 -24.1742 2.00000 125 -24.1738 2.00000 126 -24.1724 2.00000 127 -24.1707 2.00000 128 -24.1699 2.00000 129 -24.1693 2.00000 130 -24.1672 2.00000 131 -24.1670 2.00000 132 -24.1654 2.00000 133 -24.1649 2.00000 134 -24.1639 2.00000 135 -24.1636 2.00000 136 -24.1617 2.00000 137 -24.1607 2.00000 138 -24.1597 2.00000 139 -24.1594 2.00000 140 -24.1586 2.00000 141 -24.1583 2.00000 142 -24.1581 2.00000 143 -24.1575 2.00000 144 -24.1570 2.00000 145 -24.1554 2.00000 146 -24.1548 2.00000 147 -24.1539 2.00000 148 -24.1524 2.00000 149 -24.1511 2.00000 150 -24.1474 2.00000 151 -24.1473 2.00000 152 -24.1439 2.00000 153 -24.1429 2.00000 154 -24.1389 2.00000 155 -20.6199 2.00000 156 -20.0104 2.00000 157 -20.0099 2.00000 158 -19.9024 2.00000 159 -19.8970 2.00000 160 -19.4724 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2.00000 357 -3.6541 2.00000 358 -3.6480 2.00000 359 -3.6458 2.00000 360 -3.6331 2.00000 361 -3.6316 2.00000 362 -3.6106 2.00000 363 -3.6063 2.00000 364 -3.5998 2.00000 365 -3.5959 2.00000 366 -3.5278 2.00000 367 -3.5109 2.00000 368 -3.5086 2.00000 369 -3.5023 2.00000 370 -3.4991 2.00000 371 -3.4963 2.00000 372 -3.4811 2.00000 373 -3.4689 2.00000 374 -3.4246 2.00000 375 -3.3578 2.00000 376 -3.3319 2.00000 377 -3.3266 2.00000 378 -3.3171 2.00000 379 -3.3163 2.00000 380 -3.2970 2.00000 381 -3.1975 2.00000 382 -3.1967 2.00000 383 -3.1907 2.00000 384 -3.1884 2.00000 385 -3.1864 2.00000 386 -3.1859 2.00000 387 -3.1634 2.00000 388 -3.1630 2.00000 389 -3.1321 2.00000 390 -3.1244 2.00000 391 -3.1186 2.00000 392 -3.1161 2.00000 393 -3.0783 2.00000 394 -3.0730 2.00000 395 -3.0712 2.00000 396 -3.0688 2.00000 397 -3.0604 2.00000 398 -3.0595 2.00000 399 -3.0451 2.00000 400 -3.0428 2.00000 401 -3.0204 2.00000 402 -3.0132 2.00000 403 -3.0080 2.00000 404 -3.0074 2.00000 405 -3.0026 2.00000 406 -2.9981 2.00000 407 -2.9861 2.00000 408 -2.9856 2.00000 409 -2.9758 2.00000 410 -2.9219 2.00000 411 -2.9143 2.00000 412 -2.8966 2.00000 413 -2.8762 2.00000 414 -2.8605 2.00000 415 -2.8308 2.00000 416 -2.8253 2.00000 417 -2.7424 2.00000 418 -2.7139 2.00000 419 -2.6688 2.00000 420 -2.6669 2.00000 421 -2.6664 2.00000 422 -2.6396 2.00000 423 -2.6317 2.00000 424 -2.5866 2.00000 425 -2.5813 2.00000 426 -2.4901 2.00000 427 -2.4893 2.00000 428 -2.4212 2.00000 429 -2.4190 2.00000 430 -2.4024 2.00000 431 -2.3443 2.00000 432 -2.3402 2.00000 433 -2.2463 2.00000 434 -2.2438 2.00000 435 -2.2430 2.00000 436 -2.2404 2.00000 437 -2.1966 2.00000 438 -2.1887 2.00000 439 -2.1053 2.00000 440 -2.1052 2.00000 441 -1.9231 2.00000 442 -1.8225 2.00000 443 -1.8199 2.00000 444 -1.7881 2.00000 445 -1.6671 2.00000 446 -1.6610 2.00000 447 -1.4354 2.00000 448 -1.4306 2.00000 449 -1.4264 2.00000 450 -1.4198 2.00000 451 -1.3824 2.00000 452 -1.3802 2.00000 453 -1.3780 2.00000 454 -1.3763 2.00000 455 -1.3734 2.00000 456 -1.1846 2.00000 457 -1.1843 2.00000 458 -0.7813 2.00000 459 -0.7771 2.00000 460 -0.6929 2.00000 461 0.1962 0.00000 462 0.6502 0.00000 463 1.2004 0.00000 464 1.2034 0.00000 465 1.2135 0.00000 466 1.2144 0.00000 467 1.4166 0.00000 468 1.4179 0.00000 469 1.4892 0.00000 470 1.4912 0.00000 471 1.5468 0.00000 472 1.5514 0.00000 473 1.5543 0.00000 474 1.5555 0.00000 475 1.5650 0.00000 476 1.5684 0.00000 477 1.8261 0.00000 478 1.8350 0.00000 479 1.8765 0.00000 480 1.8815 0.00000 481 2.0031 0.00000 482 2.0056 0.00000 483 2.0591 0.00000 484 2.0751 0.00000 485 2.0763 0.00000 486 2.0825 0.00000 487 2.0859 0.00000 488 2.0875 0.00000 489 2.0908 0.00000 490 2.0921 0.00000 491 2.0952 0.00000 492 2.0989 0.00000 493 2.1306 0.00000 494 2.1393 0.00000 495 2.1580 0.00000 496 2.1593 0.00000 497 2.2588 0.00000 498 2.2651 0.00000 499 2.2766 0.00000 500 2.3125 0.00000 501 2.3170 0.00000 502 2.3310 0.00000 503 2.3337 0.00000 504 2.3530 0.00000 505 2.3685 0.00000 506 2.4021 0.00000 507 2.4044 0.00000 508 2.4082 0.00000 509 2.4115 0.00000 510 2.4996 0.00000 511 2.5087 0.00000 512 2.5173 0.00000 513 2.5612 0.00000 514 2.6291 0.00000 515 2.6553 0.00000 516 2.6557 0.00000 517 2.6658 0.00000 518 2.6725 0.00000 519 2.6765 0.00000 520 2.6785 0.00000 521 2.6880 0.00000 522 2.6910 0.00000 523 2.6924 0.00000 524 2.6951 0.00000 525 2.8168 0.00000 526 2.8224 0.00000 527 2.8235 0.00000 528 2.8272 0.00000 529 2.8425 0.00000 530 2.8483 0.00000 531 2.8523 0.00000 532 2.8600 0.00000 533 2.8671 0.00000 534 2.9429 0.00000 535 2.9437 0.00000 536 3.0083 0.00000 537 3.0099 0.00000 538 3.1342 0.00000 539 3.1360 0.00000 540 3.1883 0.00000 541 3.2161 0.00000 542 3.2190 0.00000 543 3.2332 0.00000 544 3.2387 0.00000 545 3.2426 0.00000 546 3.2496 0.00000 547 3.3353 0.00000 548 3.3432 0.00000 549 3.3456 0.00000 550 3.3527 0.00000 551 3.7402 0.00000 552 3.7430 0.00000 553 3.7951 0.00000 554 3.8014 0.00000 555 3.8071 0.00000 556 3.8120 0.00000 557 3.8656 0.00000 558 3.8659 0.00000 559 3.8711 0.00000 560 3.8730 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -74.6189 2.00000 2 -74.6157 2.00000 3 -74.6120 2.00000 4 -74.6096 2.00000 5 -74.6070 2.00000 6 -74.6039 2.00000 7 -74.6030 2.00000 8 -74.6025 2.00000 9 -74.6013 2.00000 10 -74.6004 2.00000 11 -74.5961 2.00000 12 -74.5939 2.00000 13 -74.5913 2.00000 14 -74.5893 2.00000 15 -74.5856 2.00000 16 -74.5829 2.00000 17 -39.0588 2.00000 18 -39.0378 2.00000 19 -39.0231 2.00000 20 -39.0227 2.00000 21 -38.9792 2.00000 22 -38.9785 2.00000 23 -38.9780 2.00000 24 -38.9694 2.00000 25 -38.9604 2.00000 26 -38.9223 2.00000 27 -38.9206 2.00000 28 -38.9178 2.00000 29 -38.9172 2.00000 30 -38.9162 2.00000 31 -38.9141 2.00000 32 -38.8925 2.00000 33 -38.8661 2.00000 34 -38.8554 2.00000 35 -38.8441 2.00000 36 -38.8404 2.00000 37 -38.8382 2.00000 38 -38.8320 2.00000 39 -38.8296 2.00000 40 -38.8256 2.00000 41 -38.8239 2.00000 42 -38.8236 2.00000 43 -38.8196 2.00000 44 -38.8162 2.00000 45 -38.8117 2.00000 46 -38.8107 2.00000 47 -38.8101 2.00000 48 -38.8095 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2.00000 99 -24.2101 2.00000 100 -24.2088 2.00000 101 -24.2049 2.00000 102 -24.2041 2.00000 103 -24.2026 2.00000 104 -24.2009 2.00000 105 -24.2000 2.00000 106 -24.1999 2.00000 107 -24.1987 2.00000 108 -24.1979 2.00000 109 -24.1967 2.00000 110 -24.1956 2.00000 111 -24.1941 2.00000 112 -24.1913 2.00000 113 -24.1890 2.00000 114 -24.1869 2.00000 115 -24.1865 2.00000 116 -24.1853 2.00000 117 -24.1821 2.00000 118 -24.1812 2.00000 119 -24.1786 2.00000 120 -24.1782 2.00000 121 -24.1773 2.00000 122 -24.1762 2.00000 123 -24.1752 2.00000 124 -24.1747 2.00000 125 -24.1739 2.00000 126 -24.1736 2.00000 127 -24.1717 2.00000 128 -24.1703 2.00000 129 -24.1688 2.00000 130 -24.1679 2.00000 131 -24.1669 2.00000 132 -24.1644 2.00000 133 -24.1638 2.00000 134 -24.1631 2.00000 135 -24.1620 2.00000 136 -24.1612 2.00000 137 -24.1605 2.00000 138 -24.1601 2.00000 139 -24.1597 2.00000 140 -24.1588 2.00000 141 -24.1581 2.00000 142 -24.1579 2.00000 143 -24.1568 2.00000 144 -24.1562 2.00000 145 -24.1558 2.00000 146 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.06531 E6 (eV) : -16.4789 E8 (eV) : -12.5864 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481143.63130481279.87349************ 2.33296 20.87095 1.04691 Hartree500788.50670500827.28783************ 0.77870 11.74833 0.54983 E(xc) -4068.57334 -4068.95903 -4078.61224 0.00275 0.05264 0.00165 Local ************************************ -3.01967 -32.61610 -1.59812 n-local 5120.93778 5146.99692 5207.13635 0.07991 -0.11615 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0.021231 0.471182 7.65516 4.80153 3.06571 -0.116499 0.002733 0.242655 6.12459 1.95709 3.09084 -0.031781 0.020155 0.306865 10.70582 4.80202 3.06850 0.104259 -0.017698 0.138048 9.17961 1.95972 3.09965 0.028361 -0.010011 -0.031761 1.53798 10.48632 3.10038 0.015166 0.068383 0.173473 0.01435 7.64132 3.08134 -0.106757 0.086530 -0.074738 4.59692 10.48660 3.10017 -0.020563 0.058991 0.172922 3.06615 7.63974 3.08285 0.048022 0.136258 -0.276189 7.65294 10.48371 3.10066 -0.001799 0.056790 0.143430 6.12026 7.64127 3.08199 0.100163 0.093386 -0.089275 10.70714 10.48349 3.09975 0.030206 0.056398 0.176536 9.17938 7.64149 3.07902 0.040141 0.108360 0.146143 1.53900 0.98974 1.53153 -0.007977 -0.076713 -0.122002 0.01069 3.82342 1.51228 0.016891 0.007561 -0.063197 1.53776 0.99186 4.68107 0.025992 0.028133 -0.199025 0.01068 3.84568 4.64867 -0.077961 -0.038576 0.035606 4.59540 0.98950 1.53202 0.021045 -0.072247 -0.129529 3.06782 3.82105 1.51667 -0.020403 0.047937 -0.082618 4.59703 0.99237 4.68107 -0.022089 0.022898 -0.192513 3.06750 3.84623 4.65283 -0.009829 -0.078711 0.075660 7.65212 0.98608 1.53202 0.026682 -0.019960 -0.061115 6.12514 3.82328 1.51213 -0.048296 0.005700 -0.068892 7.65502 0.99463 4.67486 -0.063476 -0.024695 -0.012806 6.12456 3.84546 4.64993 0.064734 -0.021861 -0.007131 10.70918 0.98602 1.53237 -0.043326 -0.017725 -0.065346 9.17956 3.82527 1.50903 0.020488 -0.058793 -0.106328 10.70572 0.99435 4.67604 0.057323 -0.021517 -0.039360 9.18113 3.84655 4.63877 -0.016976 -0.006835 0.119547 1.54012 6.67822 1.50331 -0.004945 -0.017246 -0.004517 0.01139 9.52874 1.52658 -0.006232 -0.037617 -0.048945 1.54261 6.67131 4.62661 -0.021532 -0.032421 0.355193 0.01226 9.50606 4.66880 -0.033713 0.007445 -0.008179 4.59552 6.67880 1.50252 -0.018942 -0.019699 0.015823 3.06703 9.52651 1.52940 0.002737 -0.006784 -0.061053 4.59282 6.67198 4.62859 -0.007127 -0.043556 0.312297 3.06767 9.50768 4.66800 -0.004072 0.016363 0.045183 7.65346 6.67713 1.51286 -0.039390 0.029181 -0.146234 6.12401 9.52936 1.52624 -0.002571 -0.043846 -0.042354 7.65063 6.67193 4.64438 -0.012564 -0.030877 0.096197 6.12296 9.50599 4.66825 0.021823 0.008793 0.005009 10.70865 6.67699 1.51147 0.013894 0.030853 -0.114773 9.18056 9.53034 1.52506 -0.008833 -0.063083 -0.050300 10.70984 6.67074 4.64418 0.009707 -0.004856 0.098462 9.18055 9.50473 4.67005 -0.003837 -0.012029 -0.068837 3.07540 1.23344 9.38786 -0.000469 0.004504 -0.113432 1.03358 3.12605 11.92750 0.011934 0.008411 0.063549 7.15321 1.23008 9.39669 0.007680 -0.000553 -0.116701 5.11694 3.12577 11.92759 -0.012859 0.010496 0.063502 11.22381 1.23074 9.39642 -0.007797 -0.007354 -0.113852 9.18815 3.13103 11.92684 0.000924 -0.005450 0.074893 3.07512 5.01412 9.40191 0.000329 -0.013194 -0.089791 1.04381 6.92343 11.92721 -0.012365 0.002840 0.072453 7.14995 5.02696 9.40263 -0.001662 -0.001008 -0.092287 5.10724 6.92300 11.92775 0.009145 0.005030 0.071997 11.22658 5.02663 9.40296 0.001711 0.003348 -0.101388 9.18850 6.92574 11.92950 0.002527 -0.001683 0.064312 3.07577 8.82250 9.40213 0.000103 0.014174 -0.106755 1.03623 10.71782 11.92633 0.000279 -0.007591 0.064924 7.14996 8.81246 9.39643 -0.005884 0.009827 -0.108226 5.11519 10.71794 11.92663 -0.005858 -0.011784 0.062902 11.22770 8.81287 9.39648 0.004065 0.010802 -0.110785 9.18817 10.71051 11.92595 0.004814 0.009995 0.078042 1.06633 3.13906 8.02363 -0.013763 -0.001386 0.018502 3.07564 1.23870 13.31978 -0.000348 -0.000426 -0.106471 5.08368 3.13869 8.02414 0.014535 -0.000139 0.018428 7.15071 1.23989 13.32183 -0.002581 0.001462 -0.104654 9.18900 3.12115 8.05231 -0.001427 0.010197 -0.019094 11.22692 1.23979 13.32176 0.001541 0.002445 -0.105596 1.00031 6.95477 8.05370 0.018583 -0.043350 -0.024358 3.07482 5.03108 13.31958 -0.000298 0.006582 -0.110494 5.15126 6.95458 8.05338 -0.017303 -0.043855 -0.023677 7.14944 5.02843 13.31936 0.002939 0.000672 -0.110187 9.18781 6.94915 8.02249 -0.002412 -0.036035 0.020486 11.22660 5.02885 13.31942 -0.001070 0.000524 -0.110783 1.04744 10.73181 8.01924 -0.003543 -0.030790 0.025114 3.07562 8.81323 13.32052 -0.000805 0.003859 -0.106111 5.10379 10.73236 8.01965 0.003098 -0.031894 0.024705 7.14952 8.81659 13.31994 0.000800 0.005337 -0.108631 9.18856 10.75953 8.02441 -0.001113 -0.046521 0.020920 11.22686 8.81671 13.31973 0.000007 0.004192 -0.108075 3.07550 3.13214 10.68535 -0.003753 0.037039 0.127224 1.04094 1.23648 10.63366 -0.012449 -0.002624 -0.079921 7.14923 3.12826 10.69012 0.000970 0.036078 0.109299 5.10922 1.23658 10.63391 0.018142 -0.004645 -0.081272 11.22784 3.12901 10.68939 -0.002479 0.028134 0.115703 9.18852 1.23366 10.64111 0.000796 0.016421 -0.113702 3.07559 6.92441 10.69116 -0.003115 0.007207 0.096780 1.03664 5.02469 10.63561 0.002395 0.012207 -0.103277 7.15373 6.92275 10.68818 -0.003866 0.004679 0.113208 5.11324 5.02461 10.63591 0.005161 0.011111 -0.106129 11.22268 6.92287 10.68744 0.007643 0.007770 0.119725 9.18887 5.03077 10.63589 -0.005841 -0.013414 -0.100569 3.07567 10.71051 10.68597 -0.001471 0.009852 0.140491 1.03492 8.82478 10.63834 0.011800 -0.024718 -0.106128 7.15130 10.71655 10.68726 -0.008475 0.012953 0.133882 5.11572 8.82416 10.63872 -0.006888 -0.018853 -0.106427 11.22598 10.71600 10.68725 0.005469 0.018640 0.132938 9.18859 8.82131 10.63433 -0.003441 -0.013857 -0.085647 ----------------------------------------------------------------------------------- total drift: 0.010515 -0.008812 -0.215371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1902385817 eV energy without entropy= -665.1902385817 energy(sigma->0) = -665.19023858 d Force = 0.1689359E-01[-0.112E-01, 0.450E-01] d Energy = 0.5843876E-02 0.110E-01 d Force =-0.4176887E+03[-0.418E+03,-0.418E+03] d Ewald =-0.4176932E+03 0.451E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 26 ------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) : 0.8367205E-01 (-0.1832541E+01) number of electron 920.0000002 magnetization augmentation part 141.2362563 magnetization free energy = -0.636041674141E+03 energy without entropy= -0.636041674141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6750 total energy-change (2. order) :-0.7052430E-01 (-0.9013689E-01) number of electron 920.0000002 magnetization augmentation part 141.2119489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 1.0671 free energy = -0.636112198446E+03 energy without entropy= -0.636112198446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7888 total energy-change (2. order) :-0.2721267E-01 (-0.2778862E-01) number of electron 920.0000002 magnetization augmentation part 141.2166978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6241 0.8809 0.3674 free energy = -0.636139411113E+03 energy without entropy= -0.636139411113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7162 total energy-change (2. order) : 0.7233898E-03 (-0.1338622E-02) number of electron 920.0000002 magnetization augmentation part 141.2149537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8240 0.8109 0.8306 0.8306 free energy = -0.636138687724E+03 energy without entropy= -0.636138687724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6568 total energy-change (2. order) : 0.3100873E-02 (-0.4385236E-03) number of electron 920.0000002 magnetization augmentation part 141.2148272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 1.5471 1.5471 0.7498 0.7498 free energy = -0.636135586851E+03 energy without entropy= -0.636135586851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6661 total energy-change (2. order) : 0.1093354E-03 (-0.3029831E-02) number of electron 920.0000002 magnetization augmentation part 141.2148272 magnetization free energy = -0.636135477515E+03 energy without entropy= -0.636135477515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6282 2 -72.6402 3 -72.6291 4 -72.6386 5 -72.6228 6 -72.6399 7 -72.6226 8 -72.6405 9 -72.6419 10 -72.6276 11 -72.6420 12 -72.6215 13 -72.6396 14 -72.6277 15 -72.6398 16 -72.6311 17 -92.0718 18 -92.0586 19 -92.0501 20 -92.0557 21 -92.0721 22 -92.0608 23 -92.0506 24 -92.0657 25 -92.0690 26 -92.0591 27 -92.0689 28 -92.0536 29 -92.0688 30 -92.0616 31 -92.0673 32 -92.0521 33 -92.0567 34 -92.0670 35 -92.0612 36 -92.0597 37 -92.0554 38 -92.0664 39 -92.0596 40 -92.0681 41 -92.0622 42 -92.0665 43 -92.0600 44 -92.0605 45 -92.0606 46 -92.0672 47 -92.0598 48 -92.0517 49-112.3333 50-112.3522 51-112.3443 52-112.3517 53-112.3441 54-112.3562 55-112.3610 56-112.3595 57-112.3613 58-112.3585 59-112.3582 60-112.3535 61-112.3534 62-112.3490 63-112.3459 64-112.3492 65-112.3447 66-112.3471 67 -95.8874 68 -95.8838 69 -95.8879 70 -95.8870 71 -95.8958 72 -95.8856 73 -95.8992 74 -95.8805 75 -95.9005 76 -95.8773 77 -95.8877 78 -95.8761 79 -95.8782 80 -95.8833 81 -95.8792 82 -95.8802 83 -95.8812 84 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-4.020 -0.001 -0.033 -0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.08096 E6 (eV) : -16.4888 E8 (eV) : -12.5922 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481579.34542481710.21514************ 1.12558 18.52603 0.96528 Hartree501234.55595501270.03146************ 0.38168 10.49181 0.49718 E(xc) -4068.49348 -4068.88827 -4078.59320 0.00134 0.04654 0.00156 Local ************************************ -1.46792 -28.99864 -1.46080 n-local 5120.82277 5146.78450 5207.12953 0.03797 -0.04404 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0.197E+01 -.902E+03 -.125E+00 -.226E+01 0.906E+03 -.306E-01 0.307E+00 -.340E+01 -.188E-02 -.510E-02 0.365E-01 0.374E-01 0.128E+01 -.832E+03 -.162E-01 -.137E+01 0.829E+03 -.284E-01 0.547E-01 0.341E+01 0.519E-03 0.160E-01 0.386E-01 -.476E-01 0.172E+01 -.902E+03 0.181E-01 -.197E+01 0.906E+03 0.331E-01 0.281E+00 -.341E+01 0.141E-02 -.401E-02 0.363E-01 -.509E-01 0.692E+00 -.829E+03 0.635E-01 -.811E+00 0.825E+03 -.140E-01 0.101E+00 0.356E+01 -.394E-03 0.697E-02 0.251E-01 ----------------------------------------------------------------------------------------------- 0.763E-01 0.605E+01 -.244E+01 0.212E-12 -.219E-12 0.864E-11 -.106E+00 -.604E+01 -.139E+01 0.239E-01 -.632E-01 0.363E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53816 4.80357 3.07729 0.019450 -0.061331 -0.006253 0.01141 1.95687 3.09811 0.005262 0.025008 0.091891 4.59559 4.80314 3.07708 0.018691 -0.040788 0.003196 3.06746 1.95575 3.09824 -0.004463 0.017397 0.134609 7.65291 4.79974 3.07285 -0.028202 0.026879 0.106660 6.12334 1.95689 3.09859 -0.006637 0.027441 0.073484 10.70765 4.79991 3.07360 0.034347 0.022234 0.069616 9.18018 1.95980 3.10120 0.008934 -0.018858 -0.066761 1.53824 10.48708 3.10481 0.009508 0.039442 0.046302 0.01182 7.64254 3.08037 -0.023988 0.049112 0.045430 4.59643 10.48707 3.10441 -0.007562 0.036917 0.054204 3.06712 7.64039 3.07864 0.014157 0.090504 0.023744 7.65291 10.48446 3.10492 -0.002885 0.043595 0.042559 6.12236 7.64249 3.08091 0.034827 0.055089 0.028394 10.70767 10.48412 3.10467 0.013950 0.050309 0.052921 9.18017 7.64444 3.08205 0.012931 0.035692 0.070325 1.53916 0.98869 1.52905 0.000077 -0.047448 0.008056 0.01080 3.82428 1.51268 0.015799 -0.015559 -0.027518 1.53813 0.99173 4.67903 0.022061 0.016231 -0.084016 0.01061 3.84427 4.65183 -0.048012 -0.022151 0.037588 4.59550 0.98830 1.52947 0.004496 -0.042301 0.002093 3.06749 3.82234 1.51692 -0.008130 0.021179 -0.049398 4.59685 0.99220 4.67916 -0.025361 0.008293 -0.081431 3.06742 3.84533 4.65548 -0.004204 -0.047528 0.052515 7.65221 0.98537 1.53192 0.012645 0.000050 0.011640 6.12448 3.82399 1.51240 -0.032899 -0.014988 -0.024121 7.65386 0.99475 4.67581 -0.042936 -0.030764 0.031264 6.12442 3.84436 4.65223 0.041662 -0.015232 0.021774 10.70877 0.98550 1.53218 -0.019315 -0.001650 0.008349 9.18003 3.82443 1.50833 0.009518 -0.043338 -0.020654 10.70663 0.99450 4.67659 0.046237 -0.027977 0.011979 9.18102 3.84451 4.64427 -0.013434 0.004078 0.103698 1.54052 6.68019 1.50525 -0.025777 -0.034099 -0.038035 0.01074 9.52795 1.52686 -0.002914 -0.011572 -0.010033 1.54065 6.67043 4.63664 0.001284 0.002604 0.178342 0.01245 9.50734 4.67046 -0.037592 -0.009945 0.007662 4.59483 6.68081 1.50475 0.014270 -0.040156 -0.024326 3.06703 9.52300 1.53085 0.003227 0.049282 -0.049972 4.59427 6.67096 4.63780 -0.013934 -0.008072 0.157629 3.06758 9.50973 4.67091 -0.001852 -0.016082 0.031926 7.65261 6.67600 1.51263 -0.010801 0.033509 -0.097529 6.12452 9.52855 1.52655 -0.004568 -0.019715 -0.004763 7.65179 6.67244 4.64784 -0.023522 -0.021042 0.073910 6.12254 9.50711 4.67021 0.029627 -0.005692 0.012017 10.70923 6.67607 1.51175 -0.009220 0.031212 -0.083038 9.18036 9.53202 1.52412 -0.002156 -0.060781 0.013688 10.70850 6.67170 4.64780 0.026621 -0.005575 0.072478 9.18053 9.50541 4.67085 -0.002039 -0.009564 -0.029317 3.07538 1.23532 9.38885 0.000826 -0.001582 -0.054819 1.03384 3.12654 11.93324 0.007603 0.012114 -0.062711 7.15255 1.23188 9.39701 0.010944 -0.001071 -0.059097 5.11687 3.12645 11.93345 -0.008976 0.012480 -0.063889 11.22441 1.23239 9.39681 -0.011673 -0.004772 -0.057959 9.18811 3.13076 11.93279 0.001521 0.001988 -0.052512 3.07515 5.01592 9.40187 0.000886 -0.004227 -0.040496 1.04398 6.92395 11.93317 -0.012002 0.000691 -0.055857 7.15002 5.02879 9.40245 0.000025 -0.001429 -0.040522 5.10720 6.92356 11.93374 0.009431 0.003891 -0.058171 11.22657 5.02851 9.40271 -0.000121 0.000799 -0.046947 9.18849 6.92598 11.93554 0.001970 -0.006337 -0.067409 3.07565 8.82458 9.40173 0.001465 -0.000300 -0.050840 1.03612 10.71800 11.93240 0.002478 -0.011285 -0.060540 7.15039 8.81487 9.39682 -0.008751 -0.002547 -0.052616 5.11525 10.71808 11.93276 -0.006015 -0.015116 -0.063152 11.22716 8.81519 9.39702 0.006353 -0.002241 -0.055717 9.18832 10.71143 11.93237 0.002873 0.006839 -0.051202 1.06529 3.13894 8.03018 -0.012448 -0.007182 -0.002311 3.07560 1.23910 13.29358 -0.000526 -0.001052 -0.003803 5.08474 3.13861 8.03062 0.013424 -0.006186 -0.002357 7.15074 1.24066 13.29576 -0.002605 -0.001036 -0.001284 9.18897 3.12256 8.05112 -0.001220 0.002328 -0.013936 11.22685 1.24059 13.29578 0.001980 -0.000400 -0.002495 1.00201 6.94924 8.05129 0.013876 -0.032264 -0.010868 3.07487 5.03258 13.29291 -0.000075 0.001581 -0.006974 5.14953 6.94905 8.05113 -0.012952 -0.032777 -0.011433 7.14972 5.02871 13.29284 0.002256 -0.000047 -0.007048 9.18777 6.94533 8.02933 -0.001754 -0.030465 -0.000552 11.22646 5.02914 13.29292 -0.000367 -0.000409 -0.007805 1.04722 10.72823 8.02712 -0.003098 -0.024579 -0.000050 3.07560 8.81328 13.29435 -0.000916 0.005948 -0.002168 5.10389 10.72872 8.02751 0.002864 -0.025432 -0.000617 7.14964 8.81718 13.29336 0.001481 0.005378 -0.004307 9.18855 10.75406 8.03127 -0.000856 -0.039352 -0.000052 11.22683 8.81722 13.29339 -0.000319 0.004800 -0.004690 3.07566 3.13168 10.68810 -0.004201 0.037799 0.109850 1.04042 1.23611 10.63633 -0.008817 0.001819 -0.072956 7.14914 3.12783 10.69222 0.000530 0.036939 0.092497 5.10966 1.23606 10.63677 0.015595 0.001954 -0.075128 11.22783 3.12843 10.69165 -0.001623 0.030948 0.097188 9.18838 1.23389 10.64350 0.001460 0.016428 -0.110284 3.07554 6.92480 10.69294 -0.002539 0.008642 0.079808 1.03672 5.02506 10.63856 0.002539 0.013323 -0.096130 7.15391 6.92313 10.69067 -0.005659 0.007633 0.094327 5.11330 5.02507 10.63882 0.004032 0.012068 -0.097895 11.22238 6.92314 10.69012 0.010432 0.010974 0.099018 9.18871 5.02978 10.63882 -0.004333 -0.007584 -0.092120 3.07575 10.71065 10.68935 -0.002751 0.013543 0.117212 1.03510 8.82421 10.64090 0.010323 -0.018674 -0.100846 7.15113 10.71654 10.69026 -0.006548 0.017332 0.113439 5.11555 8.82369 10.64122 -0.006544 -0.014467 -0.100882 11.22600 10.71616 10.69029 0.005134 0.020871 0.112828 9.18848 8.82180 10.63708 -0.001790 -0.010148 -0.075496 ----------------------------------------------------------------------------------- total drift: -0.006023 -0.050017 -0.204092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2164406784 eV energy without entropy= -665.2164406784 energy(sigma->0) = -665.21644068 d Force = 0.3541427E-01[ 0.882E-02, 0.620E-01] d Energy = 0.2620210E-01 0.921E-02 d Force =-0.4099736E+03[-0.410E+03,-0.410E+03] d Ewald =-0.4099786E+03 0.502E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026202 1 .order -0.035414 -0.062004 -0.008824 (g-gl).g = 0.986E-01 g.g = 0.925E-01 gl.gl = 0.878E-01 g(Force) = 0.925E-01 g(Stress)= 0.000E+00 ortho =-0.106E-01 gamma = 1.12187 trial = 0.76896 opt step = 0.89655 (harmonic = 0.89655) maximal distance =0.01287208 next E = -665.226385 (d E = -0.03615) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 27 ------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6224 total energy-change (2. order) : 0.6563835E-02 (-0.5026559E-01) number of electron 920.0000001 magnetization augmentation part 141.2201977 magnetization free energy = -0.636129023016E+03 energy without entropy= -0.636129023016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7020 total energy-change (2. order) :-0.1096153E-02 (-0.3703827E-02) number of electron 920.0000001 magnetization augmentation part 141.2141380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.636130119169E+03 energy without entropy= -0.636130119169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7695 total energy-change (2. order) :-0.8713668E-03 (-0.8891617E-03) number of electron 920.0000001 magnetization augmentation part 141.2163258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 1.1011 1.1011 free energy = -0.636130990536E+03 energy without entropy= -0.636130990536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6324 total energy-change (2. order) : 0.2138737E-04 (-0.4765648E-04) number of electron 920.0000001 magnetization augmentation part 141.2165015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 0.8523 1.5448 1.5448 free energy = -0.636130969148E+03 energy without entropy= -0.636130969148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6588 total energy-change (2. order) :-0.9153641E-04 (-0.3558543E-04) number of electron 920.0000001 magnetization augmentation part 141.2171588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2259 2.1294 1.2239 0.7751 0.7751 free energy = -0.636131060685E+03 energy without entropy= -0.636131060685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7234 total energy-change (2. order) :-0.5699025E-04 (-0.8404772E-05) number of electron 920.0000001 magnetization augmentation part 141.2171588 magnetization free energy = -0.636131117675E+03 energy without entropy= -0.636131117675E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6216 2 -72.6330 3 -72.6221 4 -72.6318 5 -72.6164 6 -72.6329 7 -72.6163 8 -72.6336 9 -72.6345 10 -72.6210 11 -72.6345 12 -72.6155 13 -72.6324 14 -72.6210 15 -72.6324 16 -72.6242 17 -92.0583 18 -92.0492 19 -92.0503 20 -92.0521 21 -92.0584 22 -92.0500 23 -92.0505 24 -92.0589 25 -92.0577 26 -92.0491 27 -92.0652 28 -92.0514 29 -92.0575 30 -92.0492 31 -92.0640 32 -92.0484 33 -92.0511 34 -92.0579 35 -92.0491 36 -92.0546 37 -92.0505 38 -92.0581 39 -92.0490 40 -92.0616 41 -92.0506 42 -92.0575 43 -92.0535 44 -92.0548 45 -92.0502 46 -92.0581 47 -92.0535 48 -92.0479 49-112.3272 50-112.3509 51-112.3377 52-112.3503 53-112.3375 54-112.3541 55-112.3540 56-112.3573 57-112.3540 58-112.3563 59-112.3512 60-112.3518 61-112.3465 62-112.3477 63-112.3388 64-112.3477 65-112.3378 66-112.3458 67 -95.8832 68 -95.8924 69 -95.8836 70 -95.8955 71 -95.8894 72 -95.8942 73 -95.8926 74 -95.8890 75 -95.8937 76 -95.8855 77 -95.8833 78 -95.8840 79 -95.8744 80 -95.8916 81 -95.8753 82 -95.8885 83 -95.8768 84 -95.8876 85 -76.3602 86 -76.3528 87 -76.3574 88 -76.3520 89 -76.3572 90 -76.3578 91 -76.3563 92 -76.3653 93 -76.3649 94 -76.3644 95 -76.3635 96 -76.3621 97 -76.3543 98 -76.3590 99 -76.3551 100 -76.3564 101 -76.3533 102 -76.3553 E-fermi : -0.3208 XC(G=0): -4.8337 alpha+bet : -5.0783 Fermi energy: -0.3207547361 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.5904 2.00000 2 -74.5837 2.00000 3 -74.5817 2.00000 4 -74.5814 2.00000 5 -74.5772 2.00000 6 -74.5769 2.00000 7 -74.5759 2.00000 8 -74.5716 2.00000 9 -74.5711 2.00000 10 -74.5709 2.00000 11 -74.5686 2.00000 12 -74.5663 2.00000 13 -74.5639 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2.00000 64 -38.5904 2.00000 65 -24.3610 2.00000 66 -24.3489 2.00000 67 -24.3488 2.00000 68 -24.3483 2.00000 69 -24.3477 2.00000 70 -24.3427 2.00000 71 -24.3420 2.00000 72 -24.3284 2.00000 73 -24.3281 2.00000 74 -24.3105 2.00000 75 -24.3100 2.00000 76 -24.3081 2.00000 77 -24.3076 2.00000 78 -24.2518 2.00000 79 -24.2487 2.00000 80 -24.2351 2.00000 81 -24.2350 2.00000 82 -24.1975 2.00000 83 -24.1946 2.00000 84 -24.1924 2.00000 85 -24.1921 2.00000 86 -24.1895 2.00000 87 -24.1882 2.00000 88 -24.1869 2.00000 89 -24.1856 2.00000 90 -24.1850 2.00000 91 -24.1838 2.00000 92 -24.1812 2.00000 93 -24.1803 2.00000 94 -24.1761 2.00000 95 -24.1759 2.00000 96 -24.1755 2.00000 97 -24.1750 2.00000 98 -24.1736 2.00000 99 -24.1727 2.00000 100 -24.1710 2.00000 101 -24.1665 2.00000 102 -24.1659 2.00000 103 -24.1649 2.00000 104 -24.1637 2.00000 105 -24.1631 2.00000 106 -24.1630 2.00000 107 -24.1626 2.00000 108 -24.1617 2.00000 109 -24.1609 2.00000 110 -24.1594 2.00000 111 -24.1589 2.00000 112 -24.1568 2.00000 113 -24.1528 2.00000 114 -24.1525 2.00000 115 -24.1509 2.00000 116 -24.1506 2.00000 117 -24.1440 2.00000 118 -24.1437 2.00000 119 -24.1418 2.00000 120 -24.1416 2.00000 121 -24.1401 2.00000 122 -24.1396 2.00000 123 -24.1390 2.00000 124 -24.1363 2.00000 125 -24.1360 2.00000 126 -24.1345 2.00000 127 -24.1337 2.00000 128 -24.1333 2.00000 129 -24.1327 2.00000 130 -24.1318 2.00000 131 -24.1313 2.00000 132 -24.1301 2.00000 133 -24.1300 2.00000 134 -24.1291 2.00000 135 -24.1290 2.00000 136 -24.1275 2.00000 137 -24.1255 2.00000 138 -24.1249 2.00000 139 -24.1245 2.00000 140 -24.1243 2.00000 141 -24.1235 2.00000 142 -24.1234 2.00000 143 -24.1224 2.00000 144 -24.1216 2.00000 145 -24.1203 2.00000 146 -24.1198 2.00000 147 -24.1164 2.00000 148 -24.1154 2.00000 149 -24.1148 2.00000 150 -24.1148 2.00000 151 -24.1140 2.00000 152 -24.1097 2.00000 153 -24.1074 2.00000 154 -24.1029 2.00000 155 -20.5614 2.00000 156 -19.9535 2.00000 157 -19.9531 2.00000 158 -19.8455 2.00000 159 -19.8410 2.00000 160 -19.4161 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2.00000 307 -4.9280 2.00000 308 -4.9259 2.00000 309 -4.7869 2.00000 310 -4.7862 2.00000 311 -4.7677 2.00000 312 -4.7663 2.00000 313 -4.7291 2.00000 314 -4.7262 2.00000 315 -4.7138 2.00000 316 -4.7130 2.00000 317 -4.6599 2.00000 318 -4.6564 2.00000 319 -4.5869 2.00000 320 -4.5858 2.00000 321 -4.5563 2.00000 322 -4.5532 2.00000 323 -4.5473 2.00000 324 -4.5454 2.00000 325 -4.4514 2.00000 326 -4.4487 2.00000 327 -4.2824 2.00000 328 -4.2802 2.00000 329 -4.2575 2.00000 330 -4.2566 2.00000 331 -4.2502 2.00000 332 -4.2470 2.00000 333 -4.2378 2.00000 334 -4.2360 2.00000 335 -4.1854 2.00000 336 -4.1796 2.00000 337 -4.1300 2.00000 338 -4.1276 2.00000 339 -4.1241 2.00000 340 -4.1230 2.00000 341 -4.0546 2.00000 342 -4.0537 2.00000 343 -4.0428 2.00000 344 -3.9873 2.00000 345 -3.8840 2.00000 346 -3.8469 2.00000 347 -3.8439 2.00000 348 -3.8307 2.00000 349 -3.7498 2.00000 350 -3.7487 2.00000 351 -3.6971 2.00000 352 -3.6636 2.00000 353 -3.6620 2.00000 354 -3.6610 2.00000 355 -3.6584 2.00000 356 -3.6518 2.00000 357 -3.6499 2.00000 358 -3.6464 2.00000 359 -3.6420 2.00000 360 -3.5982 2.00000 361 -3.5977 2.00000 362 -3.5937 2.00000 363 -3.5900 2.00000 364 -3.5845 2.00000 365 -3.5806 2.00000 366 -3.5304 2.00000 367 -3.5162 2.00000 368 -3.4927 2.00000 369 -3.4917 2.00000 370 -3.4832 2.00000 371 -3.4803 2.00000 372 -3.4785 2.00000 373 -3.4287 2.00000 374 -3.3934 2.00000 375 -3.3513 2.00000 376 -3.3473 2.00000 377 -3.3418 2.00000 378 -3.3274 2.00000 379 -3.3177 2.00000 380 -3.2967 2.00000 381 -3.1654 2.00000 382 -3.1644 2.00000 383 -3.1591 2.00000 384 -3.1588 2.00000 385 -3.1376 2.00000 386 -3.1346 2.00000 387 -3.1333 2.00000 388 -3.1318 2.00000 389 -3.0973 2.00000 390 -3.0961 2.00000 391 -3.0938 2.00000 392 -3.0923 2.00000 393 -3.0919 2.00000 394 -3.0559 2.00000 395 -3.0532 2.00000 396 -3.0510 2.00000 397 -3.0401 2.00000 398 -3.0392 2.00000 399 -3.0216 2.00000 400 -3.0212 2.00000 401 -3.0132 2.00000 402 -3.0104 2.00000 403 -2.9924 2.00000 404 -2.9821 2.00000 405 -2.9812 2.00000 406 -2.9804 2.00000 407 -2.9772 2.00000 408 -2.9593 2.00000 409 -2.9322 2.00000 410 -2.8971 2.00000 411 -2.8928 2.00000 412 -2.8783 2.00000 413 -2.8552 2.00000 414 -2.8379 2.00000 415 -2.7911 2.00000 416 -2.7888 2.00000 417 -2.7136 2.00000 418 -2.6897 2.00000 419 -2.6487 2.00000 420 -2.6469 2.00000 421 -2.6358 2.00000 422 -2.6105 2.00000 423 -2.6057 2.00000 424 -2.5679 2.00000 425 -2.5590 2.00000 426 -2.4623 2.00000 427 -2.4616 2.00000 428 -2.3913 2.00000 429 -2.3904 2.00000 430 -2.3717 2.00000 431 -2.3146 2.00000 432 -2.3110 2.00000 433 -2.2182 2.00000 434 -2.2150 2.00000 435 -2.2140 2.00000 436 -2.2120 2.00000 437 -2.1555 2.00000 438 -2.1530 2.00000 439 -2.0707 2.00000 440 -2.0701 2.00000 441 -1.8840 2.00000 442 -1.7936 2.00000 443 -1.7910 2.00000 444 -1.7594 2.00000 445 -1.6377 2.00000 446 -1.6350 2.00000 447 -1.4012 2.00000 448 -1.4000 2.00000 449 -1.3921 2.00000 450 -1.3897 2.00000 451 -1.3481 2.00000 452 -1.3473 2.00000 453 -1.3467 2.00000 454 -1.3459 2.00000 455 -1.3387 2.00000 456 -1.1557 2.00000 457 -1.1550 2.00000 458 -0.7472 2.00000 459 -0.7470 2.00000 460 -0.6682 2.00000 461 0.2324 0.00000 462 0.6881 0.00000 463 1.2418 0.00000 464 1.2439 0.00000 465 1.2543 0.00000 466 1.2547 0.00000 467 1.4515 0.00000 468 1.4520 0.00000 469 1.5143 0.00000 470 1.5165 0.00000 471 1.5784 0.00000 472 1.5786 0.00000 473 1.5796 0.00000 474 1.5805 0.00000 475 1.5915 0.00000 476 1.5923 0.00000 477 1.8570 0.00000 478 1.8584 0.00000 479 1.9067 0.00000 480 1.9080 0.00000 481 2.0294 0.00000 482 2.0307 0.00000 483 2.0873 0.00000 484 2.0948 0.00000 485 2.0967 0.00000 486 2.1080 0.00000 487 2.1089 0.00000 488 2.1111 0.00000 489 2.1200 0.00000 490 2.1208 0.00000 491 2.1216 0.00000 492 2.1237 0.00000 493 2.1550 0.00000 494 2.1597 0.00000 495 2.1639 0.00000 496 2.1679 0.00000 497 2.3016 0.00000 498 2.3156 0.00000 499 2.3169 0.00000 500 2.3431 0.00000 501 2.3438 0.00000 502 2.3578 0.00000 503 2.3639 0.00000 504 2.3758 0.00000 505 2.3886 0.00000 506 2.4633 0.00000 507 2.4646 0.00000 508 2.4693 0.00000 509 2.4703 0.00000 510 2.5341 0.00000 511 2.5433 0.00000 512 2.5736 0.00000 513 2.5864 0.00000 514 2.6573 0.00000 515 2.6813 0.00000 516 2.6821 0.00000 517 2.6962 0.00000 518 2.6988 0.00000 519 2.7050 0.00000 520 2.7126 0.00000 521 2.7148 0.00000 522 2.7162 0.00000 523 2.7224 0.00000 524 2.7261 0.00000 525 2.8479 0.00000 526 2.8482 0.00000 527 2.8492 0.00000 528 2.8504 0.00000 529 2.8619 0.00000 530 2.8818 0.00000 531 2.8872 0.00000 532 2.8897 0.00000 533 2.8949 0.00000 534 2.9697 0.00000 535 2.9705 0.00000 536 3.0267 0.00000 537 3.0279 0.00000 538 3.1591 0.00000 539 3.1598 0.00000 540 3.2248 0.00000 541 3.2255 0.00000 542 3.2371 0.00000 543 3.2557 0.00000 544 3.2624 0.00000 545 3.2660 0.00000 546 3.2735 0.00000 547 3.3641 0.00000 548 3.3656 0.00000 549 3.3779 0.00000 550 3.3798 0.00000 551 3.7299 0.00000 552 3.7481 0.00000 553 3.7499 0.00000 554 3.7654 0.00000 555 3.8551 0.00000 556 3.8575 0.00000 557 3.8626 0.00000 558 3.8671 0.00000 559 3.8837 0.00000 560 3.8999 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -74.5892 2.00000 2 -74.5861 2.00000 3 -74.5826 2.00000 4 -74.5802 2.00000 5 -74.5772 2.00000 6 -74.5755 2.00000 7 -74.5737 2.00000 8 -74.5732 2.00000 9 -74.5729 2.00000 10 -74.5713 2.00000 11 -74.5683 2.00000 12 -74.5663 2.00000 13 -74.5641 2.00000 14 -74.5612 2.00000 15 -74.5590 2.00000 16 -74.5570 2.00000 17 -39.0288 2.00000 18 -39.0079 2.00000 19 -38.9929 2.00000 20 -38.9927 2.00000 21 -38.9490 2.00000 22 -38.9482 2.00000 23 -38.9482 2.00000 24 -38.9393 2.00000 25 -38.9302 2.00000 26 -38.8914 2.00000 27 -38.8913 2.00000 28 -38.8877 2.00000 29 -38.8873 2.00000 30 -38.8872 2.00000 31 -38.8841 2.00000 32 -38.8624 2.00000 33 -38.8366 2.00000 34 -38.8259 2.00000 35 -38.8141 2.00000 36 -38.8108 2.00000 37 -38.8090 2.00000 38 -38.8025 2.00000 39 -38.8005 2.00000 40 -38.7955 2.00000 41 -38.7946 2.00000 42 -38.7942 2.00000 43 -38.7892 2.00000 44 -38.7864 2.00000 45 -38.7828 2.00000 46 -38.7809 2.00000 47 -38.7808 2.00000 48 -38.7802 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2.00000 99 -24.1713 2.00000 100 -24.1707 2.00000 101 -24.1693 2.00000 102 -24.1688 2.00000 103 -24.1686 2.00000 104 -24.1655 2.00000 105 -24.1649 2.00000 106 -24.1642 2.00000 107 -24.1632 2.00000 108 -24.1612 2.00000 109 -24.1608 2.00000 110 -24.1598 2.00000 111 -24.1581 2.00000 112 -24.1547 2.00000 113 -24.1519 2.00000 114 -24.1506 2.00000 115 -24.1499 2.00000 116 -24.1488 2.00000 117 -24.1459 2.00000 118 -24.1436 2.00000 119 -24.1414 2.00000 120 -24.1412 2.00000 121 -24.1400 2.00000 122 -24.1389 2.00000 123 -24.1385 2.00000 124 -24.1380 2.00000 125 -24.1378 2.00000 126 -24.1367 2.00000 127 -24.1357 2.00000 128 -24.1337 2.00000 129 -24.1323 2.00000 130 -24.1317 2.00000 131 -24.1309 2.00000 132 -24.1293 2.00000 133 -24.1282 2.00000 134 -24.1279 2.00000 135 -24.1272 2.00000 136 -24.1266 2.00000 137 -24.1264 2.00000 138 -24.1253 2.00000 139 -24.1248 2.00000 140 -24.1238 2.00000 141 -24.1235 2.00000 142 -24.1225 2.00000 143 -24.1221 2.00000 144 -24.1207 2.00000 145 -24.1202 2.00000 146 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.08355 E6 (eV) : -16.4904 E8 (eV) : -12.5931 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481651.68017481781.63052************ 0.92734 18.13246 0.95244 Hartree501322.81281501357.63338************ 0.31265 10.24566 0.48896 E(xc) -4068.49308 -4068.88969 -4078.58989 0.00111 0.04473 0.00156 Local ************************************ -1.20580 -28.36793 -1.43914 n-local 5120.85153 5146.78889 5207.07403 0.03131 -0.02924 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0.054921 7.65254 4.79944 3.07403 -0.008172 0.032794 0.069182 6.12313 1.95686 3.09987 -0.001396 0.027494 0.016002 10.70796 4.79955 3.07444 0.018507 0.031381 0.047099 9.18027 1.95981 3.10146 0.004759 -0.020312 -0.080826 1.53828 10.48720 3.10555 0.008377 0.032323 0.012934 0.01140 7.64274 3.08021 -0.006712 0.040217 0.064852 4.59634 10.48714 3.10512 -0.005027 0.031955 0.022761 3.06728 7.64050 3.07795 0.006930 0.080103 0.081873 7.65290 10.48458 3.10563 -0.003306 0.041589 0.014735 6.12271 7.64269 3.08073 0.022714 0.046968 0.047404 10.70776 10.48422 3.10549 0.010934 0.049855 0.020132 9.18030 7.64493 3.08256 0.007138 0.017347 0.047421 1.53918 0.98852 1.52863 0.003544 -0.035379 0.040005 0.01082 3.82443 1.51274 0.011032 -0.027799 -0.024056 1.53819 0.99171 4.67870 0.017818 0.007827 -0.049267 0.01060 3.84403 4.65235 -0.035503 -0.011038 0.032220 4.59552 0.98810 1.52904 -0.001732 -0.029685 0.034982 3.06743 3.82255 1.51696 -0.003640 0.002320 -0.044033 4.59682 0.99217 4.67884 -0.023009 -0.000391 -0.048415 3.06741 3.84518 4.65592 -0.003202 -0.027056 0.038708 7.65223 0.98525 1.53190 0.004716 0.006595 0.026407 6.12437 3.82411 1.51245 -0.023120 -0.026065 -0.018561 7.65367 0.99477 4.67597 -0.031480 -0.032851 0.037727 6.12439 3.84417 4.65262 0.030207 -0.009946 0.025603 10.70870 0.98542 1.53215 -0.008633 0.002677 0.023022 9.18011 3.82429 1.50822 0.004319 -0.032221 0.000232 10.70678 0.99452 4.67668 0.036660 -0.030207 0.021976 9.18101 3.84417 4.64518 -0.011238 0.007222 0.085764 1.54058 6.68051 1.50558 -0.033874 -0.040478 -0.050648 0.01063 9.52782 1.52690 -0.000659 0.000525 -0.004253 1.54033 6.67029 4.63830 0.011316 0.012371 0.111777 0.01248 9.50756 4.67074 -0.035650 -0.021225 0.007269 4.59472 6.68114 1.50512 0.025030 -0.048883 -0.040768 3.06703 9.52242 1.53109 0.002499 0.073562 -0.051863 4.59451 6.67079 4.63933 -0.020736 0.002640 0.098906 3.06756 9.51007 4.67139 -0.001784 -0.034983 0.021647 7.65247 6.67581 1.51259 0.002762 0.029774 -0.085228 6.12460 9.52842 1.52660 -0.006071 -0.007817 0.000572 7.65199 6.67253 4.64841 -0.028082 -0.017195 0.058081 6.12247 9.50730 4.67053 0.029890 -0.015474 0.008505 10.70933 6.67592 1.51179 -0.020673 0.027007 -0.076509 9.18033 9.53229 1.52397 -0.000413 -0.059866 0.026315 10.70827 6.67186 4.64840 0.033152 -0.007708 0.056156 9.18053 9.50552 4.67098 -0.002598 -0.010414 -0.020979 3.07538 1.23564 9.38901 0.000995 -0.001911 -0.053243 1.03388 3.12663 11.93419 0.006990 0.012865 -0.075076 7.15244 1.23218 9.39706 0.012605 0.000003 -0.057775 5.11686 3.12656 11.93442 -0.008457 0.013037 -0.076362 11.22451 1.23267 9.39687 -0.013695 -0.003355 -0.056863 9.18810 3.13072 11.93377 0.001496 0.002564 -0.066052 3.07515 5.01622 9.40186 0.000951 -0.001474 -0.038426 1.04400 6.92403 11.93415 -0.012245 0.000405 -0.069416 7.15004 5.02909 9.40242 0.000159 -0.001216 -0.038051 5.10719 6.92365 11.93473 0.009612 0.003749 -0.072097 11.22657 5.02883 9.40267 -0.000467 0.000797 -0.044177 9.18849 6.92603 11.93654 0.001870 -0.007584 -0.080513 3.07563 8.82493 9.40166 0.001528 -0.004092 -0.049037 1.03610 10.71803 11.93341 0.002689 -0.012475 -0.072568 7.15047 8.81527 9.39689 -0.010567 -0.005239 -0.050928 5.11526 10.71811 11.93378 -0.006146 -0.016231 -0.075314 11.22707 8.81557 9.39711 0.007849 -0.005061 -0.054027 9.18834 10.71158 11.93343 0.002592 0.006828 -0.063749 1.06511 3.13892 8.03127 -0.011151 -0.008943 -0.016860 3.07560 1.23916 13.28923 -0.000598 -0.001936 0.043070 5.08492 3.13860 8.03169 0.011933 -0.008059 -0.016839 7.15074 1.24079 13.29144 -0.002854 -0.002578 0.045680 9.18897 3.12280 8.05092 -0.001220 -0.001405 -0.014452 11.22684 1.24072 13.29147 0.002153 -0.001996 0.044266 1.00229 6.94833 8.05089 0.011233 -0.024874 -0.008659 3.07488 5.03283 13.28848 -0.000181 -0.000898 0.040430 5.14925 6.94814 8.05075 -0.010552 -0.025396 -0.009561 7.14977 5.02875 13.28844 0.001791 -0.000922 0.039864 9.18776 6.94469 8.03047 -0.001655 -0.025983 -0.015094 11.22644 5.02919 13.28852 -0.000175 -0.001363 0.038997 1.04719 10.72763 8.02843 -0.002871 -0.020118 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0.010067 -0.017519 -0.098595 7.15110 10.71654 10.69075 -0.006524 0.017391 0.112958 5.11552 8.82361 10.64163 -0.006616 -0.013562 -0.098606 11.22600 10.71618 10.69079 0.005104 0.020731 0.112405 9.18846 8.82188 10.63753 -0.001674 -0.009469 -0.073034 ----------------------------------------------------------------------------------- total drift: 0.000186 -0.003314 -0.024071 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2146654964 eV energy without entropy= -665.2146654964 energy(sigma->0) = -665.21466550 d Force =-0.7113568E-04[-0.161E-02, 0.146E-02] d Energy =-0.1775182E-02 0.170E-02 d Force =-0.6801659E+02[-0.680E+02,-0.680E+02] d Ewald =-0.6801661E+02 0.256E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 28 ------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6256 total energy-change (2. order) :-0.1460720E-02 (-0.1368219E-01) number of electron 920.0000002 magnetization augmentation part 141.2159276 magnetization free energy = -0.636132521405E+03 energy without entropy= -0.636132521405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6702 total energy-change (2. order) :-0.5863621E-03 (-0.6165908E-03) number of electron 920.0000002 magnetization augmentation part 141.2188439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 1.1134 free energy = -0.636133107767E+03 energy without entropy= -0.636133107767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7943 total energy-change (2. order) :-0.2184701E-03 (-0.1772347E-03) number of electron 920.0000002 magnetization augmentation part 141.2179866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6296 0.9318 0.3274 free energy = -0.636133326237E+03 energy without entropy= -0.636133326237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7024 total energy-change (2. order) :-0.4393223E-05 (-0.1015751E-04) number of electron 920.0000002 magnetization augmentation part 141.2179816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7362 0.8737 0.6674 0.6674 free energy = -0.636133330630E+03 energy without entropy= -0.636133330630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6174 total energy-change (2. order) :-0.1450549E-05 (-0.1801154E-05) number of electron 920.0000002 magnetization augmentation part 141.2179449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 1.5036 1.5036 0.9574 0.6606 free energy = -0.636133332081E+03 energy without entropy= -0.636133332081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6073 total energy-change (2. order) :-0.7797858E-04 (-0.2332940E-04) number of electron 920.0000002 magnetization augmentation part 141.2179449 magnetization free energy = -0.636133410059E+03 energy without entropy= -0.636133410059E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6216 2 -72.6332 3 -72.6225 4 -72.6314 5 -72.6164 6 -72.6330 7 -72.6163 8 -72.6333 9 -72.6349 10 -72.6207 11 -72.6349 12 -72.6149 13 -72.6326 14 -72.6207 15 -72.6328 16 -72.6240 17 -92.0580 18 -92.0491 19 -92.0509 20 -92.0527 21 -92.0581 22 -92.0498 23 -92.0510 24 -92.0592 25 -92.0574 26 -92.0489 27 -92.0656 28 -92.0521 29 -92.0573 30 -92.0486 31 -92.0644 32 -92.0491 33 -92.0510 34 -92.0578 35 -92.0494 36 -92.0551 37 -92.0505 38 -92.0578 39 -92.0495 40 -92.0620 41 -92.0502 42 -92.0574 43 -92.0540 44 -92.0552 45 -92.0498 46 -92.0581 47 -92.0539 48 -92.0484 49-112.3291 50-112.3520 51-112.3397 52-112.3515 53-112.3394 54-112.3555 55-112.3564 56-112.3588 57-112.3566 58-112.3578 59-112.3536 60-112.3531 61-112.3487 62-112.3489 63-112.3410 64-112.3490 65-112.3399 66-112.3470 67 -95.8841 68 -95.8889 69 -95.8845 70 -95.8921 71 -95.8911 72 -95.8907 73 -95.8947 74 -95.8855 75 -95.8958 76 -95.8821 77 -95.8845 78 -95.8806 79 -95.8751 80 -95.8882 81 -95.8760 82 -95.8851 83 -95.8777 84 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-0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.08220 E6 (eV) : -16.4896 E8 (eV) : -12.5926 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481613.83597481744.26828************ 1.03098 18.33850 0.95914 Hartree501286.29140501321.38861************ 0.34674 10.34932 0.49278 E(xc) -4068.50628 -4068.90196 -4078.59455 0.00123 0.04520 0.00157 Local ************************************ -1.33910 -28.67911 -1.44980 n-local 5120.85821 5146.80339 5207.06297 0.03488 -0.03535 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0.193E+01 -.902E+03 -.116E+00 -.221E+01 0.906E+03 -.318E-01 0.301E+00 -.339E+01 0.124E-03 0.418E-03 -.322E-02 0.396E-01 0.132E+01 -.832E+03 -.180E-01 -.139E+01 0.829E+03 -.283E-01 0.572E-01 0.342E+01 -.546E-04 -.126E-02 -.353E-02 -.427E-01 0.168E+01 -.902E+03 0.141E-01 -.194E+01 0.906E+03 0.338E-01 0.275E+00 -.340E+01 -.921E-04 0.329E-03 -.321E-02 -.514E-01 0.717E+00 -.829E+03 0.632E-01 -.830E+00 0.825E+03 -.137E-01 0.104E+00 0.357E+01 0.612E-05 -.560E-03 -.249E-02 ----------------------------------------------------------------------------------------------- 0.738E-01 0.574E+01 -.109E+01 0.299E-12 0.266E-13 -.480E-10 -.715E-01 -.574E+01 0.118E+01 -.167E-02 0.664E-02 -.554E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53816 4.80357 3.07710 0.020462 -0.058262 0.005283 0.01150 1.95689 3.09874 0.002715 0.023160 0.053221 4.59575 4.80317 3.07697 0.010777 -0.040087 0.009653 3.06743 1.95575 3.09911 -0.002709 0.017721 0.082979 7.65274 4.79960 3.07341 -0.015763 0.030859 0.080032 6.12324 1.95688 3.09920 -0.003635 0.026798 0.035128 10.70780 4.79974 3.07400 0.024507 0.028088 0.052159 9.18022 1.95981 3.10132 0.006455 -0.019867 -0.078907 1.53826 10.48714 3.10516 0.008907 0.034772 0.022998 0.01162 7.64263 3.08030 -0.013795 0.043485 0.054089 4.59639 10.48710 3.10475 -0.006184 0.033791 0.032151 3.06719 7.64045 3.07831 0.009806 0.084319 0.055958 7.65290 10.48452 3.10526 -0.003210 0.042614 0.022730 6.12253 7.64258 3.08083 0.028339 0.050285 0.036807 10.70771 10.48417 3.10506 0.012360 0.050281 0.030047 9.18023 7.64467 3.08229 0.009456 0.023458 0.053158 1.53917 0.98861 1.52885 0.002803 -0.038408 0.027741 0.01081 3.82435 1.51271 0.011399 -0.025774 -0.028037 1.53816 0.99172 4.67887 0.018490 0.009265 -0.061181 0.01061 3.84415 4.65208 -0.038457 -0.012901 0.030949 4.59551 0.98820 1.52926 -0.000178 -0.032669 0.022559 3.06746 3.82244 1.51694 -0.004848 0.004892 -0.047654 4.59684 0.99219 4.67901 -0.023051 0.001195 -0.059915 3.06741 3.84526 4.65569 -0.003758 -0.030843 0.039747 7.65222 0.98531 1.53191 0.006316 0.004997 0.019344 6.12442 3.82405 1.51243 -0.024861 -0.024342 -0.023355 7.65377 0.99476 4.67589 -0.033785 -0.032761 0.033018 6.12441 3.84427 4.65242 0.032644 -0.010780 0.021798 10.70874 0.98546 1.53217 -0.011164 0.001394 0.015870 9.18007 3.82436 1.50828 0.005379 -0.034035 -0.008478 10.70670 0.99451 4.67663 0.038204 -0.030047 0.016452 9.18102 3.84435 4.64470 -0.011692 0.006710 0.086637 1.54055 6.68034 1.50541 -0.032100 -0.039335 -0.048902 0.01069 9.52789 1.52688 -0.000843 -0.002066 -0.008597 1.54050 6.67036 4.63743 0.009306 0.009472 0.127257 0.01246 9.50745 4.67059 -0.035542 -0.019866 0.004825 4.59478 6.68097 1.50493 0.022096 -0.047386 -0.038309 3.06703 9.52273 1.53096 0.002465 0.068701 -0.053793 4.59438 6.67088 4.63853 -0.020181 -0.000408 0.112375 3.06757 9.50990 4.67114 -0.001966 -0.032361 0.021650 7.65255 6.67591 1.51261 0.000159 0.029539 -0.090806 6.12456 9.52849 1.52657 -0.005978 -0.010333 -0.003585 7.65189 6.67248 4.64811 -0.027079 -0.018475 0.059157 6.12251 9.50720 4.67036 0.029393 -0.014321 0.006863 10.70928 6.67600 1.51177 -0.018673 0.027032 -0.080501 9.18035 9.53215 1.52405 -0.001029 -0.060789 0.019819 10.70839 6.67178 4.64808 0.031684 -0.007857 0.057539 9.18053 9.50546 4.67091 -0.002762 -0.010957 -0.025623 3.07538 1.23547 9.38893 0.000889 -0.000685 -0.059068 1.03386 3.12658 11.93369 0.007411 0.012713 -0.062320 7.15249 1.23203 9.39704 0.012289 0.000797 -0.063752 5.11687 3.12650 11.93391 -0.008743 0.013089 -0.063468 11.22446 1.23252 9.39684 -0.013330 -0.002871 -0.062679 9.18810 3.13074 11.93326 0.001431 0.001781 -0.053354 3.07515 5.01607 9.40187 0.000923 -0.001391 -0.043630 1.04399 6.92399 11.93364 -0.012193 0.000746 -0.056597 7.15003 5.02893 9.40244 0.000043 -0.000530 -0.043541 5.10720 6.92360 11.93421 0.009559 0.004001 -0.059122 11.22657 5.02866 9.40269 -0.000292 0.001676 -0.049883 9.18849 6.92600 11.93602 0.001938 -0.007170 -0.067178 3.07564 8.82475 9.40169 0.001370 -0.002501 -0.055053 1.03611 10.71802 11.93288 0.002444 -0.012196 -0.059795 7.15043 8.81506 9.39685 -0.010361 -0.003585 -0.056664 5.11526 10.71809 11.93325 -0.006072 -0.015967 -0.062461 11.22712 8.81537 9.39707 0.007685 -0.003397 -0.059642 9.18833 10.71150 11.93288 0.002810 0.007399 -0.050602 1.06520 3.13893 8.03070 -0.011082 -0.008599 -0.017267 3.07560 1.23913 13.29151 -0.000564 -0.002004 0.039685 5.08483 3.13860 8.03113 0.011871 -0.007691 -0.017232 7.15074 1.24072 13.29370 -0.002866 -0.002516 0.042159 9.18897 3.12267 8.05103 -0.001235 -0.001105 -0.015498 11.22685 1.24065 13.29372 0.002147 -0.001912 0.040759 1.00215 6.94881 8.05110 0.011372 -0.024979 -0.010156 3.07487 5.03270 13.29080 -0.000200 -0.000681 0.036937 5.14940 6.94862 8.05095 -0.010630 -0.025501 -0.010985 7.14975 5.02873 13.29074 0.001828 -0.000954 0.036371 9.18777 6.94503 8.02988 -0.001709 -0.025963 -0.015556 11.22645 5.02916 13.29082 -0.000209 -0.001388 0.035501 1.04721 10.72794 8.02774 -0.002864 -0.020167 -0.017373 3.07560 8.81328 13.29228 -0.001024 0.005681 0.041086 5.10390 10.72843 8.02813 0.002554 -0.020906 -0.017947 7.14964 8.81723 13.29126 0.001426 0.004560 0.039780 9.18855 10.75363 8.03182 -0.000877 -0.032635 -0.015827 11.22683 8.81726 13.29130 -0.000391 0.004120 0.039036 3.07567 3.13164 10.68832 -0.004261 0.036621 0.110984 1.04038 1.23608 10.63655 -0.008791 0.001285 -0.071276 7.14913 3.12779 10.69239 -0.000306 0.036088 0.093602 5.10969 1.23602 10.63700 0.015452 0.001461 -0.073363 11.22783 3.12838 10.69182 -0.000948 0.030132 0.098332 9.18837 1.23391 10.64369 0.001349 0.015365 -0.108155 3.07554 6.92483 10.69308 -0.002587 0.008153 0.081018 1.03673 5.02509 10.63879 0.002622 0.012426 -0.094040 7.15392 6.92316 10.69087 -0.005082 0.007490 0.095600 5.11331 5.02511 10.63905 0.003801 0.011277 -0.095774 11.22235 6.92316 10.69034 0.009648 0.010800 0.100208 9.18870 5.02970 10.63905 -0.004416 -0.007704 -0.089992 3.07576 10.71067 10.68962 -0.002898 0.013724 0.118314 1.03512 8.82416 10.64110 0.010174 -0.017989 -0.098717 7.15111 10.71654 10.69049 -0.006684 0.016902 0.114618 5.11554 8.82365 10.64141 -0.006617 -0.013897 -0.098751 11.22600 10.71617 10.69053 0.005133 0.020433 0.114043 9.18847 8.82183 10.63730 -0.001815 -0.009736 -0.073668 ----------------------------------------------------------------------------------- total drift: 0.000639 0.007383 0.029652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2156061289 eV energy without entropy= -665.2156061289 energy(sigma->0) = -665.21560613 d Force = 0.7000242E-03[ 0.560E-03, 0.840E-03] d Energy = 0.9406325E-03-0.241E-03 d Force = 0.3558346E+02[ 0.356E+02, 0.356E+02] d Ewald = 0.3558346E+02-0.469E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 29 ------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6320 total energy-change (2. order) :-0.6651388E-03 (-0.2013530E-02) number of electron 920.0000002 magnetization augmentation part 141.2172706 magnetization free energy = -0.636133997220E+03 energy without entropy= -0.636133997220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6837 total energy-change (2. order) :-0.8531114E-04 (-0.1135363E-03) number of electron 920.0000002 magnetization augmentation part 141.2183220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 1.0209 free energy = -0.636134082531E+03 energy without entropy= -0.636134082531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7800 total energy-change (2. order) :-0.4774248E-04 (-0.3529096E-04) number of electron 920.0000002 magnetization augmentation part 141.2179558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7075 0.7075 0.7075 free energy = -0.636134130273E+03 energy without entropy= -0.636134130273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6061 total energy-change (2. order) :-0.1963272E-05 (-0.1577657E-05) number of electron 920.0000002 magnetization augmentation part 141.2179243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 0.8582 1.2247 1.2247 free energy = -0.636134132237E+03 energy without entropy= -0.636134132237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4885 total energy-change (2. order) :-0.1162832E-04 (-0.1479195E-05) number of electron 920.0000002 magnetization augmentation part 141.2179570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 1.5692 1.5692 0.7864 0.7864 free energy = -0.636134143865E+03 energy without entropy= -0.636134143865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5103 total energy-change (2. order) :-0.1691309E-04 (-0.1466989E-05) number of electron 920.0000002 magnetization augmentation part 141.2179570 magnetization free energy = -0.636134160778E+03 energy without entropy= -0.636134160778E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.08168 E6 (eV) : -16.4892 E8 (eV) : -12.5924 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481599.27622481729.89339************ 1.07090 18.41770 0.96174 Hartree501270.63716501305.85055************ 0.36020 10.39348 0.49435 E(xc) -4068.51035 -4068.90562 -4078.59717 0.00128 0.04547 0.00157 Local ************************************ -1.39100 -28.80241 -1.45407 n-local 5120.85498 5146.80379 5207.06257 0.03623 -0.03786 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0.194E+01 -.902E+03 -.119E+00 -.223E+01 0.906E+03 -.315E-01 0.303E+00 -.339E+01 0.399E-04 0.126E-03 -.818E-03 0.388E-01 0.131E+01 -.832E+03 -.173E-01 -.138E+01 0.829E+03 -.283E-01 0.572E-01 0.342E+01 -.346E-04 -.496E-03 -.920E-03 -.443E-01 0.170E+01 -.902E+03 0.158E-01 -.195E+01 0.906E+03 0.336E-01 0.277E+00 -.340E+01 -.267E-04 0.985E-04 -.815E-03 -.513E-01 0.709E+00 -.829E+03 0.633E-01 -.822E+00 0.825E+03 -.139E-01 0.103E+00 0.357E+01 0.463E-05 -.203E-03 -.525E-03 ----------------------------------------------------------------------------------------------- 0.762E-01 0.576E+01 -.928E+00 -.206E-12 0.598E-12 -.132E-10 -.748E-01 -.575E+01 0.104E+01 -.112E-02 0.383E-03 -.875E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53816 4.80357 3.07718 0.020448 -0.059224 -0.000031 0.01146 1.95688 3.09847 0.003647 0.023492 0.063426 4.59568 4.80316 3.07702 0.013267 -0.040481 0.005867 3.06745 1.95575 3.09874 -0.003303 0.017733 0.097352 7.65281 4.79966 3.07317 -0.019608 0.029744 0.086353 6.12328 1.95688 3.09894 -0.004714 0.026658 0.045227 10.70774 4.79981 3.07383 0.027542 0.026342 0.055652 9.18020 1.95980 3.10127 0.007267 -0.019641 -0.077100 1.53825 10.48711 3.10502 0.009136 0.036104 0.028633 0.01170 7.64259 3.08033 -0.017222 0.045167 0.049769 4.59640 10.48709 3.10461 -0.006703 0.034740 0.037433 3.06716 7.64042 3.07845 0.011209 0.086326 0.044397 7.65290 10.48449 3.10512 -0.003143 0.043056 0.027322 6.12246 7.64254 3.08086 0.030848 0.051876 0.032549 10.70769 10.48415 3.10490 0.012971 0.050435 0.035578 9.18021 7.64457 3.08219 0.010574 0.026844 0.056787 1.53916 0.98864 1.52893 0.002285 -0.040229 0.021961 0.01081 3.82432 1.51269 0.011982 -0.024124 -0.029302 1.53815 0.99172 4.67894 0.019038 0.010393 -0.067170 0.01061 3.84420 4.65197 -0.040277 -0.014382 0.031115 4.59551 0.98824 1.52935 0.000773 -0.034537 0.016644 3.06747 3.82240 1.51693 -0.005537 0.007345 -0.049038 4.59684 0.99219 4.67907 -0.023293 0.002383 -0.065646 3.06742 3.84529 4.65560 -0.003969 -0.033659 0.041234 7.65222 0.98533 1.53191 0.007455 0.004033 0.016325 6.12445 3.82402 1.51242 -0.026233 -0.022858 -0.024993 7.65381 0.99475 4.67586 -0.035410 -0.032576 0.031320 6.12441 3.84430 4.65234 0.034245 -0.011465 0.020529 10.70875 0.98548 1.53217 -0.012768 0.000721 0.012855 9.18005 3.82439 1.50830 0.006116 -0.035521 -0.012486 10.70667 0.99451 4.67661 0.039492 -0.029832 0.014227 9.18102 3.84442 4.64452 -0.011999 0.006349 0.088509 1.54053 6.68028 1.50534 -0.030961 -0.038502 -0.047430 0.01071 9.52792 1.52687 -0.001107 -0.003764 -0.010155 1.54056 6.67039 4.63710 0.007903 0.007952 0.136949 0.01245 9.50740 4.67054 -0.035727 -0.018430 0.004275 4.59480 6.68090 1.50486 0.020465 -0.046254 -0.036296 3.06703 9.52284 1.53091 0.002529 0.065363 -0.054091 4.59433 6.67092 4.63822 -0.019393 -0.002062 0.120861 3.06757 9.50983 4.67104 -0.002007 -0.029905 0.022598 7.65257 6.67595 1.51261 -0.001712 0.029919 -0.093293 6.12454 9.52851 1.52656 -0.005808 -0.012003 -0.005058 7.65185 6.67247 4.64800 -0.026422 -0.019085 0.060870 6.12252 9.50717 4.67030 0.029279 -0.013077 0.006791 10.70926 6.67603 1.51176 -0.017138 0.027506 -0.082084 9.18035 9.53209 1.52408 -0.001328 -0.061065 0.017149 10.70844 6.67175 4.64796 0.030730 -0.007640 0.059368 9.18053 9.50544 4.67089 -0.002742 -0.010953 -0.027493 3.07538 1.23541 9.38889 0.000850 -0.000587 -0.060468 1.03385 3.12657 11.93350 0.007535 0.012576 -0.059209 7.15252 1.23197 9.39702 0.012125 0.000697 -0.065096 5.11687 3.12648 11.93371 -0.008845 0.013000 -0.060326 11.22444 1.23247 9.39682 -0.013118 -0.003054 -0.063973 9.18811 3.13075 11.93306 0.001425 0.001591 -0.050155 3.07515 5.01601 9.40187 0.000909 -0.001807 -0.044851 1.04398 6.92397 11.93344 -0.012171 0.000814 -0.053378 7.15003 5.02887 9.40244 -0.000004 -0.000557 -0.044841 5.10720 6.92359 11.93402 0.009531 0.004031 -0.055834 11.22657 5.02860 9.40270 -0.000222 0.001703 -0.051245 9.18849 6.92600 11.93582 0.001960 -0.006969 -0.063886 3.07565 8.82468 9.40171 0.001340 -0.001970 -0.056384 1.03611 10.71801 11.93268 0.002381 -0.012015 -0.056708 7.15041 8.81498 9.39684 -0.010179 -0.003186 -0.057997 5.11525 10.71809 11.93304 -0.006049 -0.015795 -0.059350 11.22714 8.81529 9.39705 0.007551 -0.002975 -0.060962 9.18832 10.71147 11.93266 0.002873 0.007475 -0.047416 1.06524 3.13893 8.03048 -0.011194 -0.008363 -0.015947 3.07560 1.23911 13.29238 -0.000549 -0.001916 0.034910 5.08479 3.13861 8.03091 0.011998 -0.007440 -0.015914 7.15074 1.24069 13.29457 -0.002849 -0.002346 0.037377 9.18897 3.12263 8.05107 -0.001239 -0.000688 -0.015636 11.22685 1.24062 13.29459 0.002129 -0.001728 0.035985 1.00209 6.94899 8.05118 0.011658 -0.025711 -0.010654 3.07487 5.03265 13.29169 -0.000194 -0.000394 0.032122 5.14945 6.94880 8.05102 -0.010884 -0.026235 -0.011434 7.14974 5.02872 13.29162 0.001870 -0.000859 0.031644 9.18777 6.94515 8.02965 -0.001731 -0.026373 -0.014244 11.22646 5.02915 13.29171 -0.000229 -0.001285 0.030794 1.04721 10.72806 8.02748 -0.002887 -0.020595 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0.010224 -0.018171 -0.098834 7.15112 10.71654 10.69039 -0.006728 0.016812 0.115131 5.11554 8.82366 10.64133 -0.006614 -0.014023 -0.098877 11.22600 10.71616 10.69042 0.005148 0.020404 0.114546 9.18848 8.82182 10.63720 -0.001861 -0.009832 -0.073922 ----------------------------------------------------------------------------------- total drift: 0.000275 0.003503 0.021542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2158364802 eV energy without entropy= -665.2158364802 energy(sigma->0) = -665.21583648 d Force = 0.1762160E-03[ 0.137E-03, 0.215E-03] d Energy = 0.2303513E-03-0.541E-04 d Force = 0.1369089E+02[ 0.137E+02, 0.137E+02] d Ewald = 0.1369089E+02-0.436E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 30 ------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5872 total energy-change (2. order) :-0.3946766E-03 (-0.9557030E-03) number of electron 920.0000002 magnetization augmentation part 141.2173543 magnetization free energy = -0.636134538541E+03 energy without entropy= -0.636134538541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6745 total energy-change (2. order) :-0.4073810E-04 (-0.4957969E-04) number of electron 920.0000002 magnetization augmentation part 141.2182202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0918 1.0918 free energy = -0.636134579280E+03 energy without entropy= -0.636134579280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7779 total energy-change (2. order) :-0.1977783E-04 (-0.1590814E-04) number of electron 920.0000002 magnetization augmentation part 141.2179450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 0.8678 0.4393 free energy = -0.636134599057E+03 energy without entropy= -0.636134599057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.3580353E-06 (-0.7595268E-06) number of electron 920.0000002 magnetization augmentation part 141.2179450 magnetization free energy = -0.636134598699E+03 energy without entropy= -0.636134598699E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6219 2 -72.6335 3 -72.6228 4 -72.6316 5 -72.6166 6 -72.6333 7 -72.6165 8 -72.6336 9 -72.6353 10 -72.6208 11 -72.6354 12 -72.6149 13 -72.6330 14 -72.6209 15 -72.6332 16 -72.6243 17 -92.0593 18 -92.0496 19 -92.0500 20 -92.0526 21 -92.0595 22 -92.0505 23 -92.0502 24 -92.0596 25 -92.0583 26 -92.0496 27 -92.0656 28 -92.0518 29 -92.0582 30 -92.0497 31 -92.0643 32 -92.0493 33 -92.0509 34 -92.0583 35 -92.0511 36 -92.0553 37 -92.0503 38 -92.0581 39 -92.0509 40 -92.0625 41 -92.0511 42 -92.0579 43 -92.0544 44 -92.0555 45 -92.0505 46 -92.0586 47 -92.0543 48 -92.0484 49-112.3298 50-112.3517 51-112.3404 52-112.3512 53-112.3402 54-112.3554 55-112.3574 56-112.3586 57-112.3576 58-112.3576 59-112.3546 60-112.3528 61-112.3496 62-112.3485 63-112.3419 64-112.3486 65-112.3407 66-112.3466 67 -95.8844 68 -95.8861 69 -95.8848 70 -95.8893 71 -95.8920 72 -95.8879 73 -95.8957 74 -95.8827 75 -95.8968 76 -95.8794 77 -95.8849 78 -95.8780 79 -95.8752 80 -95.8855 81 -95.8762 82 -95.8823 83 -95.8780 84 -95.8814 85 -76.3641 86 -76.3563 87 -76.3618 88 -76.3556 89 -76.3616 90 -76.3616 91 -76.3609 92 -76.3696 93 -76.3696 94 -76.3687 95 -76.3681 96 -76.3666 97 -76.3583 98 -76.3631 99 -76.3592 100 -76.3606 101 -76.3571 102 -76.3592 E-fermi : -0.1352 XC(G=0): -4.8073 alpha+bet : -5.0783 Fermi energy: -0.1352209516 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.5908 2.00000 2 -74.5842 2.00000 3 -74.5823 2.00000 4 -74.5818 2.00000 5 -74.5775 2.00000 6 -74.5774 2.00000 7 -74.5761 2.00000 8 -74.5723 2.00000 9 -74.5714 2.00000 10 -74.5711 2.00000 11 -74.5687 2.00000 12 -74.5662 2.00000 13 -74.5641 2.00000 14 -74.5631 2.00000 15 -74.5576 2.00000 16 -74.5573 2.00000 17 -39.0366 2.00000 18 -39.0114 2.00000 19 -39.0113 2.00000 20 -38.9768 2.00000 21 -38.9767 2.00000 22 -38.9608 2.00000 23 -38.9604 2.00000 24 -38.9078 2.00000 25 -38.9074 2.00000 26 -38.9073 2.00000 27 -38.9071 2.00000 28 -38.8886 2.00000 29 -38.8882 2.00000 30 -38.8498 2.00000 31 -38.8494 2.00000 32 -38.8409 2.00000 33 -38.8142 2.00000 34 -38.8125 2.00000 35 -38.8114 2.00000 36 -38.8111 2.00000 37 -38.8109 2.00000 38 -38.8108 2.00000 39 -38.7973 2.00000 40 -38.7969 2.00000 41 -38.7920 2.00000 42 -38.7919 2.00000 43 -38.7895 2.00000 44 -38.7894 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287 -5.4006 2.00000 288 -5.3146 2.00000 289 -5.3135 2.00000 290 -5.2233 2.00000 291 -5.2228 2.00000 292 -5.1222 2.00000 293 -5.0438 2.00000 294 -5.0430 2.00000 295 -5.0423 2.00000 296 -5.0412 2.00000 297 -5.0329 2.00000 298 -5.0316 2.00000 299 -4.9963 2.00000 300 -4.9936 2.00000 301 -4.9700 2.00000 302 -4.9698 2.00000 303 -4.9639 2.00000 304 -4.9630 2.00000 305 -4.9593 2.00000 306 -4.9571 2.00000 307 -4.9281 2.00000 308 -4.9258 2.00000 309 -4.7880 2.00000 310 -4.7873 2.00000 311 -4.7686 2.00000 312 -4.7670 2.00000 313 -4.7320 2.00000 314 -4.7290 2.00000 315 -4.7131 2.00000 316 -4.7121 2.00000 317 -4.6596 2.00000 318 -4.6559 2.00000 319 -4.5891 2.00000 320 -4.5879 2.00000 321 -4.5563 2.00000 322 -4.5531 2.00000 323 -4.5522 2.00000 324 -4.5504 2.00000 325 -4.4562 2.00000 326 -4.4536 2.00000 327 -4.2834 2.00000 328 -4.2809 2.00000 329 -4.2588 2.00000 330 -4.2577 2.00000 331 -4.2519 2.00000 332 -4.2487 2.00000 333 -4.2393 2.00000 334 -4.2374 2.00000 335 -4.1861 2.00000 336 -4.1805 2.00000 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-.816E+00 0.825E+03 -.140E-01 0.103E+00 0.357E+01 -.674E-04 0.132E-04 -.124E-02 ----------------------------------------------------------------------------------------------- 0.780E-01 0.578E+01 -.811E+00 -.523E-12 0.105E-12 -.491E-10 -.789E-01 -.578E+01 0.857E+00 0.107E-02 0.103E-02 -.406E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53816 4.80357 3.07723 0.020524 -0.059762 -0.003408 0.01143 1.95688 3.09829 0.004239 0.023705 0.070016 4.59564 4.80315 3.07705 0.014812 -0.040694 0.003462 3.06745 1.95575 3.09849 -0.003680 0.017818 0.106638 7.65286 4.79970 3.07301 -0.021955 0.029079 0.090403 6.12331 1.95689 3.09876 -0.005395 0.026541 0.051756 10.70770 4.79986 3.07371 0.029407 0.025266 0.057898 9.18019 1.95980 3.10124 0.007782 -0.019474 -0.075886 1.53825 10.48709 3.10492 0.009301 0.036908 0.032303 0.01176 7.64256 3.08035 -0.019370 0.046204 0.047021 4.59641 10.48708 3.10451 -0.007049 0.035329 0.040881 3.06714 7.64041 3.07855 0.012079 0.087566 0.036992 7.65291 10.48448 3.10502 -0.003131 0.043398 0.030345 6.12241 7.64252 3.08089 0.032499 0.052902 0.029849 10.70768 10.48414 3.10479 0.013398 0.050603 0.039202 9.18019 7.64450 3.08212 0.011280 0.028880 0.059148 1.53916 0.98867 1.52899 0.001967 -0.041320 0.018441 0.01080 3.82430 1.51268 0.012297 -0.023130 -0.030024 1.53814 0.99173 4.67899 0.019355 0.011034 -0.070755 0.01061 3.84423 4.65190 -0.041363 -0.015262 0.031337 4.59550 0.98827 1.52941 0.001361 -0.035656 0.013041 3.06748 3.82237 1.51693 -0.005962 0.008793 -0.049792 4.59685 0.99220 4.67911 -0.023427 0.003061 -0.069075 3.06742 3.84531 4.65554 -0.004107 -0.035343 0.042262 7.65221 0.98535 1.53191 0.008154 0.003444 0.014521 6.12446 3.82401 1.51241 -0.027038 -0.021966 -0.025952 7.65384 0.99475 4.67583 -0.036389 -0.032448 0.030353 6.12441 3.84433 4.65229 0.035188 -0.011879 0.019866 10.70876 0.98549 1.53218 -0.013760 0.000302 0.011056 9.18004 3.82441 1.50832 0.006563 -0.036364 -0.014918 10.70665 0.99450 4.67660 0.040255 -0.029691 0.012938 9.18102 3.84447 4.64439 -0.012187 0.006114 0.089756 1.54052 6.68023 1.50530 -0.030260 -0.037985 -0.046432 0.01072 9.52794 1.52687 -0.001245 -0.004794 -0.011029 1.54061 6.67041 4.63687 0.007018 0.007009 0.143128 0.01245 9.50737 4.67050 -0.035834 -0.017594 0.004053 4.59482 6.68086 1.50480 0.019439 -0.045562 -0.034971 3.06703 9.52292 1.53088 0.002566 0.063350 -0.054177 4.59430 6.67094 4.63801 -0.018903 -0.003085 0.126287 3.06758 9.50978 4.67097 -0.002038 -0.028444 0.023296 7.65259 6.67597 1.51262 -0.002859 0.030109 -0.094743 6.12453 9.52853 1.52656 -0.005731 -0.013010 -0.005877 7.65182 6.67245 4.64792 -0.026013 -0.019468 0.062037 6.12253 9.50714 4.67025 0.029196 -0.012348 0.006861 10.70924 6.67605 1.51175 -0.016198 0.027757 -0.082980 9.18036 9.53205 1.52410 -0.001516 -0.061230 0.015573 10.70847 6.67173 4.64788 0.030131 -0.007528 0.060616 9.18053 9.50542 4.67087 -0.002737 -0.010985 -0.028519 3.07538 1.23537 9.38887 0.000825 -0.000352 -0.061183 1.03384 3.12656 11.93337 0.007621 0.012536 -0.057149 7.15253 1.23193 9.39702 0.011960 0.000774 -0.065833 5.11687 3.12646 11.93358 -0.008908 0.012999 -0.058244 11.22443 1.23243 9.39681 -0.012933 -0.003034 -0.064675 9.18811 3.13075 11.93292 0.001417 0.001476 -0.048018 3.07515 5.01597 9.40187 0.000901 -0.001928 -0.045564 1.04398 6.92396 11.93330 -0.012154 0.000873 -0.051229 7.15003 5.02883 9.40245 -0.000025 -0.000445 -0.045611 5.10720 6.92357 11.93388 0.009516 0.004072 -0.053641 11.22657 5.02856 9.40270 -0.000187 0.001857 -0.052059 9.18849 6.92599 11.93568 0.001971 -0.006847 -0.061715 3.07565 8.82463 9.40172 0.001314 -0.001517 -0.057173 1.03611 10.71801 11.93254 0.002333 -0.011908 -0.054656 7.15040 8.81492 9.39683 -0.010025 -0.002789 -0.058738 5.11525 10.71809 11.93290 -0.006028 -0.015695 -0.057279 11.22715 8.81524 9.39703 0.007412 -0.002569 -0.061684 9.18832 10.71145 11.93252 0.002916 0.007558 -0.045285 1.06526 3.13893 8.03033 -0.011318 -0.008232 -0.014639 3.07560 1.23910 13.29298 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7.14914 3.12782 10.69227 -0.000212 0.036033 0.094657 5.10967 1.23605 10.63684 0.015612 0.001175 -0.073177 11.22783 3.12842 10.69170 -0.001042 0.029976 0.099472 9.18838 1.23390 10.64356 0.001321 0.015499 -0.107872 3.07554 6.92481 10.69298 -0.002605 0.008175 0.082061 1.03672 5.02507 10.63863 0.002625 0.012499 -0.093877 7.15391 6.92314 10.69073 -0.005023 0.007412 0.096771 5.11330 5.02508 10.63888 0.003876 0.011355 -0.095675 11.22237 6.92314 10.69018 0.009555 0.010702 0.101486 9.18871 5.02976 10.63888 -0.004484 -0.008024 -0.089912 3.07575 10.71066 10.68943 -0.002804 0.013560 0.119754 1.03511 8.82419 10.64095 0.010270 -0.018326 -0.098509 7.15112 10.71654 10.69032 -0.006771 0.016733 0.115889 5.11554 8.82367 10.64127 -0.006628 -0.014138 -0.098563 11.22600 10.71616 10.69035 0.005160 0.020378 0.115299 9.18848 8.82181 10.63714 -0.001897 -0.009857 -0.073697 ----------------------------------------------------------------------------------- total drift: 0.000202 0.001351 0.006081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2159181515 eV energy without entropy= -665.2159181515 energy(sigma->0) = -665.21591815 d Force = 0.7120220E-04[ 0.485E-04, 0.939E-04] d Energy = 0.8167129E-04-0.105E-04 d Force = 0.9371091E+01[ 0.937E+01, 0.937E+01] d Ewald = 0.9371091E+01-0.237E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 31 ------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.2621936E-03 (-0.2682598E+00) number of electron 920.0000001 magnetization augmentation part 141.2115150 magnetization free energy = -0.636134861251E+03 energy without entropy= -0.636134861251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6663 total energy-change (2. order) :-0.1075869E-01 (-0.1266726E-01) number of electron 920.0000001 magnetization augmentation part 141.2216645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 free energy = -0.636145619941E+03 energy without entropy= -0.636145619941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7897 total energy-change (2. order) :-0.2768744E-02 (-0.3028844E-02) number of electron 920.0000001 magnetization augmentation part 141.2177661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0079 1.0079 1.0079 free energy = -0.636148388685E+03 energy without entropy= -0.636148388685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7053 total energy-change (2. order) :-0.1182115E-04 (-0.3343125E-03) number of electron 920.0000001 magnetization augmentation part 141.2174921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 1.6861 1.6861 0.7466 free energy = -0.636148400506E+03 energy without entropy= -0.636148400506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6228 total energy-change (2. order) : 0.1588505E-03 (-0.1494511E-03) number of electron 920.0000001 magnetization augmentation part 141.2166979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 1.7065 1.7065 0.8985 0.7557 free energy = -0.636148241656E+03 energy without entropy= -0.636148241656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7813 total energy-change (2. order) :-0.1808569E-04 (-0.3566766E-04) number of electron 920.0000001 magnetization augmentation part 141.2166979 magnetization free energy = -0.636148259741E+03 energy without entropy= -0.636148259741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6356 2 -72.6446 3 -72.6356 4 -72.6425 5 -72.6318 6 -72.6451 7 -72.6320 8 -72.6472 9 -72.6469 10 -72.6358 11 -72.6467 12 -72.6341 13 -72.6455 14 -72.6360 15 -72.6456 16 -72.6369 17 -92.0704 18 -92.0614 19 -92.0650 20 -92.0660 21 -92.0706 22 -92.0624 23 -92.0651 24 -92.0723 25 -92.0718 26 -92.0614 27 -92.0772 28 -92.0657 29 -92.0717 30 -92.0606 31 -92.0768 32 -92.0595 33 -92.0596 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G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.07985 E6 (eV) : -16.4882 E8 (eV) : -12.5917 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481655.85479481746.16854************ -0.18021 14.41471 0.62833 Hartree501317.38783501329.32124************ -0.05797 8.41945 0.32487 E(xc) -4068.32744 -4068.79873 -4078.42537 -0.00022 0.03971 0.00105 Local ************************************ 0.23002 -22.81762 -0.95218 n-local 5121.08940 5145.94359 5206.59919 -0.00651 -0.20449 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9.39962 0.000135 -0.001947 -0.020682 1.03621 10.71755 11.93005 0.001826 -0.005728 -0.012923 7.15000 8.81464 9.39461 -0.006220 0.000497 -0.018481 5.11502 10.71749 11.93031 -0.003878 -0.007222 -0.014167 11.22747 8.81497 9.39470 0.004943 0.000534 -0.019870 9.18842 10.71166 11.93035 0.001517 0.005890 -0.008611 1.06492 3.13864 8.02929 -0.010437 -0.009214 -0.017724 3.07558 1.23901 13.29607 -0.000531 -0.000847 0.019858 5.08514 3.13834 8.02973 0.010935 -0.008712 -0.017825 7.15063 1.24054 13.29834 -0.001661 -0.001050 0.021922 9.18893 3.12247 8.05060 -0.000774 -0.001229 -0.019719 11.22694 1.24049 13.29830 0.001024 -0.000692 0.021085 1.00237 6.94855 8.05101 0.010105 -0.023747 -0.014720 3.07486 5.03250 13.29532 0.000098 0.001394 0.017525 5.14921 6.94834 8.05080 -0.010014 -0.023960 -0.015496 7.14978 5.02866 13.29522 0.001744 0.000034 0.017200 9.18771 6.94453 8.02850 -0.000899 -0.023889 -0.015772 11.22646 5.02908 13.29527 -0.000463 -0.000441 0.016482 1.04713 10.72763 8.02618 -0.002459 -0.018964 -0.017463 3.07557 8.81348 13.29690 -0.000715 0.004390 0.021249 5.10399 10.72809 8.02655 0.002078 -0.019546 -0.018012 7.14968 8.81733 13.29587 0.001387 0.004185 0.019878 9.18852 10.75308 8.03043 -0.000600 -0.032473 -0.016306 11.22682 8.81735 13.29586 -0.000627 0.004000 0.019445 3.07550 3.13307 10.69214 -0.002513 0.022323 0.047830 1.04011 1.23617 10.63354 -0.005125 0.002894 -0.076783 7.14914 3.12919 10.69564 0.000455 0.021995 0.035956 5.11021 1.23613 10.63389 0.009471 0.003069 -0.078322 11.22779 3.12958 10.69524 -0.001235 0.019073 0.038533 9.18844 1.23446 10.63936 0.000647 0.011973 -0.102153 3.07545 6.92509 10.69591 -0.001098 0.006072 0.028916 1.03682 5.02551 10.63491 0.001343 0.011153 -0.090835 7.15371 6.92338 10.69415 -0.004307 0.006171 0.039157 5.11344 5.02547 10.63510 0.002309 0.010688 -0.091573 11.22275 6.92352 10.69376 0.007029 0.007429 0.041464 9.18855 5.02953 10.63531 -0.002303 -0.003271 -0.087765 3.07564 10.71115 10.69364 -0.001662 0.008007 0.050950 1.03548 8.82355 10.63709 0.006562 -0.011686 -0.095903 7.15088 10.71716 10.69442 -0.003738 0.010045 0.048555 5.11531 8.82318 10.63741 -0.004547 -0.009482 -0.096244 11.22619 10.71691 10.69442 0.002770 0.011858 0.048071 9.18842 8.82140 10.63419 -0.000902 -0.004848 -0.077345 ----------------------------------------------------------------------------------- total drift: -0.001132 -0.007279 0.068945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2281096098 eV energy without entropy= -665.2281096098 energy(sigma->0) = -665.22810961 d Force = 0.1230181E-01[ 0.704E-02, 0.176E-01] d Energy = 0.1219146E-01 0.110E-03 d Force =-0.5232265E+02[-0.523E+02,-0.523E+02] d Ewald =-0.5232264E+02-0.587E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012191 1 .order -0.012302 -0.017562 -0.007041 (g-gl).g =-0.693E-02 g.g = 0.225E-01 gl.gl = 0.925E-01 g(Force) = 0.225E-01 g(Stress)= 0.000E+00 ortho =-0.276E-02 gamma = -0.07487 trial = 0.77248 opt step = 1.35356 (harmonic = 1.28948) maximal distance =0.00802499 next E = -665.230711 (d E = -0.01479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 32 ------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.4374829E-02 (-0.1524036E+00) number of electron 920.0000002 magnetization augmentation part 141.2120321 magnetization free energy = -0.636143866827E+03 energy without entropy= -0.636143866827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6667 total energy-change (2. order) :-0.6127650E-02 (-0.7301076E-02) number of electron 920.0000002 magnetization augmentation part 141.2185335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 1.1978 free energy = -0.636149994477E+03 energy without entropy= -0.636149994477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7873 total energy-change (2. order) :-0.1629562E-02 (-0.1772829E-02) number of electron 920.0000002 magnetization augmentation part 141.2160118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 1.0231 1.0231 free energy = -0.636151624039E+03 energy without entropy= -0.636151624039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6977 total energy-change (2. order) : 0.1229061E-04 (-0.1890085E-03) number of electron 920.0000002 magnetization augmentation part 141.2159181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 1.6835 1.6835 0.7307 free energy = -0.636151611749E+03 energy without entropy= -0.636151611749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6266 total energy-change (2. order) : 0.9646370E-04 (-0.8744496E-04) number of electron 920.0000002 magnetization augmentation part 141.2152900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 1.7248 1.7248 0.8844 0.7301 free energy = -0.636151515285E+03 energy without entropy= -0.636151515285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7743 total energy-change (2. order) :-0.1393126E-04 (-0.2262278E-04) number of electron 920.0000002 magnetization augmentation part 141.2152900 magnetization free energy = -0.636151529216E+03 energy without entropy= -0.636151529216E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6467 2 -72.6541 3 -72.6463 4 -72.6519 5 -72.6436 6 -72.6547 7 -72.6439 8 -72.6577 9 -72.6566 10 -72.6477 11 -72.6564 12 -72.6477 13 -72.6557 14 -72.6480 15 -72.6557 16 -72.6476 17 -92.0795 18 -92.0709 19 -92.0777 20 -92.0769 21 -92.0797 22 -92.0721 23 -92.0775 24 -92.0827 25 -92.0831 26 -92.0709 27 -92.0864 28 -92.0773 29 -92.0830 30 -92.0690 31 -92.0867 32 -92.0673 33 -92.0656 34 -92.0789 35 -92.0661 36 -92.0793 37 -92.0663 38 -92.0796 39 -92.0666 40 -92.0878 41 -92.0678 42 -92.0793 43 -92.0779 44 -92.0791 45 -92.0682 46 -92.0789 47 -92.0780 48 -92.0716 49-112.3570 50-112.3367 51-112.3633 52-112.3367 53-112.3631 54-112.3427 55-112.3743 56-112.3454 57-112.3736 58-112.3454 59-112.3735 60-112.3391 61-112.3702 62-112.3336 63-112.3652 64-112.3336 65-112.3651 66-112.3350 67 -95.9110 68 -95.8486 69 -95.9111 70 -95.8521 71 -95.9192 72 -95.8517 73 -95.9224 74 -95.8484 75 -95.9227 76 -95.8456 77 -95.9113 78 -95.8451 79 -95.9047 80 -95.8510 81 -95.9056 82 -95.8483 83 -95.9083 84 -95.8480 85 -76.3718 86 -76.3567 87 -76.3644 88 -76.3564 89 -76.3645 90 -76.3684 91 -76.3629 92 -76.3730 93 -76.3759 94 -76.3725 95 -76.3754 96 -76.3708 97 -76.3643 98 -76.3686 99 -76.3621 100 -76.3682 101 -76.3617 102 -76.3611 E-fermi : -0.1519 XC(G=0): -4.8113 alpha+bet : -5.0783 Fermi energy: -0.1518666586 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6130 2.00000 2 -74.6065 2.00000 3 -74.6041 2.00000 4 -74.6039 2.00000 5 -74.6020 2.00000 6 -74.5993 2.00000 7 -74.5989 2.00000 8 -74.5950 2.00000 9 -74.5945 2.00000 10 -74.5943 2.00000 11 -74.5940 2.00000 12 -74.5925 2.00000 13 -74.5892 2.00000 14 -74.5887 2.00000 15 -74.5862 2.00000 16 -74.5835 2.00000 17 -39.0593 2.00000 18 -39.0337 2.00000 19 -39.0335 2.00000 20 -38.9995 2.00000 21 -38.9993 2.00000 22 -38.9827 2.00000 23 -38.9827 2.00000 24 -38.9304 2.00000 25 -38.9303 2.00000 26 -38.9296 2.00000 27 -38.9295 2.00000 28 -38.9119 2.00000 29 -38.9109 2.00000 30 -38.8726 2.00000 31 -38.8721 2.00000 32 -38.8635 2.00000 33 -38.8369 2.00000 34 -38.8358 2.00000 35 -38.8336 2.00000 36 -38.8334 2.00000 37 -38.8333 2.00000 38 -38.8332 2.00000 39 -38.8204 2.00000 40 -38.8197 2.00000 41 -38.8146 2.00000 42 -38.8144 2.00000 43 -38.8129 2.00000 44 -38.8129 2.00000 45 -38.8085 2.00000 46 -38.7958 2.00000 47 -38.7955 2.00000 48 -38.7954 2.00000 49 -38.7949 2.00000 50 -38.7939 2.00000 51 -38.7933 2.00000 52 -38.7882 2.00000 53 -38.7866 2.00000 54 -38.7854 2.00000 55 -38.7853 2.00000 56 -38.7761 2.00000 57 -38.7761 2.00000 58 -38.7759 2.00000 59 -38.7757 2.00000 60 -38.7596 2.00000 61 -38.6731 2.00000 62 -38.6441 2.00000 63 -38.6429 2.00000 64 -38.6137 2.00000 65 -24.3674 2.00000 66 -24.3551 2.00000 67 -24.3549 2.00000 68 -24.3544 2.00000 69 -24.3540 2.00000 70 -24.3493 2.00000 71 -24.3484 2.00000 72 -24.3344 2.00000 73 -24.3341 2.00000 74 -24.3162 2.00000 75 -24.3161 2.00000 76 -24.3142 2.00000 77 -24.3138 2.00000 78 -24.2577 2.00000 79 -24.2565 2.00000 80 -24.2424 2.00000 81 -24.2424 2.00000 82 -24.2051 2.00000 83 -24.2050 2.00000 84 -24.1985 2.00000 85 -24.1981 2.00000 86 -24.1975 2.00000 87 -24.1957 2.00000 88 -24.1949 2.00000 89 -24.1920 2.00000 90 -24.1915 2.00000 91 -24.1902 2.00000 92 -24.1900 2.00000 93 -24.1894 2.00000 94 -24.1858 2.00000 95 -24.1855 2.00000 96 -24.1843 2.00000 97 -24.1834 2.00000 98 -24.1818 2.00000 99 -24.1816 2.00000 100 -24.1755 2.00000 101 -24.1749 2.00000 102 -24.1745 2.00000 103 -24.1735 2.00000 104 -24.1723 2.00000 105 -24.1722 2.00000 106 -24.1706 2.00000 107 -24.1675 2.00000 108 -24.1666 2.00000 109 -24.1651 2.00000 110 -24.1628 2.00000 111 -24.1628 2.00000 112 -24.1604 2.00000 113 -24.1592 2.00000 114 -24.1590 2.00000 115 -24.1559 2.00000 116 -24.1547 2.00000 117 -24.1534 2.00000 118 -24.1486 2.00000 119 -24.1477 2.00000 120 -24.1464 2.00000 121 -24.1458 2.00000 122 -24.1446 2.00000 123 -24.1437 2.00000 124 -24.1432 2.00000 125 -24.1430 2.00000 126 -24.1425 2.00000 127 -24.1412 2.00000 128 -24.1395 2.00000 129 -24.1387 2.00000 130 -24.1332 2.00000 131 -24.1329 2.00000 132 -24.1316 2.00000 133 -24.1311 2.00000 134 -24.1309 2.00000 135 -24.1296 2.00000 136 -24.1291 2.00000 137 -24.1280 2.00000 138 -24.1273 2.00000 139 -24.1273 2.00000 140 -24.1265 2.00000 141 -24.1264 2.00000 142 -24.1252 2.00000 143 -24.1248 2.00000 144 -24.1238 2.00000 145 -24.1233 2.00000 146 -24.1228 2.00000 147 -24.1217 2.00000 148 -24.1206 2.00000 149 -24.1195 2.00000 150 -24.1183 2.00000 151 -24.1135 2.00000 152 -24.1091 2.00000 153 -24.1086 2.00000 154 -24.1054 2.00000 155 -20.5686 2.00000 156 -19.9595 2.00000 157 -19.9592 2.00000 158 -19.8546 2.00000 159 -19.8486 2.00000 160 -19.4241 2.00000 161 -19.4235 2.00000 162 -19.4200 2.00000 163 -19.4193 2.00000 164 -18.7691 2.00000 165 -18.7661 2.00000 166 -18.7644 2.00000 167 -18.7640 2.00000 168 -18.7563 2.00000 169 -18.7536 2.00000 170 -18.6116 2.00000 171 -18.6096 2.00000 172 -18.2127 2.00000 173 -15.7461 2.00000 174 -15.5459 2.00000 175 -15.5063 2.00000 176 -15.5057 2.00000 177 -15.4617 2.00000 178 -15.4431 2.00000 179 -15.4088 2.00000 180 -15.3915 2.00000 181 -15.3913 2.00000 182 -15.3467 2.00000 183 -15.3402 2.00000 184 -15.3322 2.00000 185 -15.3277 2.00000 186 -15.3151 2.00000 187 -15.3087 2.00000 188 -15.2417 2.00000 189 -15.2413 2.00000 190 -15.2374 2.00000 191 -15.2361 2.00000 192 -14.6238 2.00000 193 -14.6234 2.00000 194 -14.5484 2.00000 195 -14.5465 2.00000 196 -13.9238 2.00000 197 -13.9227 2.00000 198 -13.9220 2.00000 199 -13.9212 2.00000 200 -13.7910 2.00000 201 -13.5213 2.00000 202 -13.5202 2.00000 203 -13.4594 2.00000 204 -13.4593 2.00000 205 -13.4237 2.00000 206 -13.2292 2.00000 207 -13.2283 2.00000 208 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2.00000 257 -6.2957 2.00000 258 -6.2954 2.00000 259 -6.2239 2.00000 260 -6.2236 2.00000 261 -6.1860 2.00000 262 -6.1834 2.00000 263 -6.1698 2.00000 264 -6.1685 2.00000 265 -6.1641 2.00000 266 -6.1633 2.00000 267 -6.1600 2.00000 268 -6.1594 2.00000 269 -6.1055 2.00000 270 -6.1053 2.00000 271 -6.1045 2.00000 272 -6.1033 2.00000 273 -6.1018 2.00000 274 -6.0943 2.00000 275 -6.0201 2.00000 276 -6.0194 2.00000 277 -5.8577 2.00000 278 -5.8561 2.00000 279 -5.8433 2.00000 280 -5.8431 2.00000 281 -5.7303 2.00000 282 -5.6806 2.00000 283 -5.6763 2.00000 284 -5.6684 2.00000 285 -5.6647 2.00000 286 -5.4142 2.00000 287 -5.4129 2.00000 288 -5.3296 2.00000 289 -5.3278 2.00000 290 -5.2128 2.00000 291 -5.2125 2.00000 292 -5.1368 2.00000 293 -5.0621 2.00000 294 -5.0619 2.00000 295 -5.0614 2.00000 296 -5.0603 2.00000 297 -5.0466 2.00000 298 -5.0462 2.00000 299 -5.0020 2.00000 300 -4.9999 2.00000 301 -4.9783 2.00000 302 -4.9777 2.00000 303 -4.9761 2.00000 304 -4.9755 2.00000 305 -4.9653 2.00000 306 -4.9639 2.00000 307 -4.9370 2.00000 308 -4.9366 2.00000 309 -4.8040 2.00000 310 -4.8031 2.00000 311 -4.7864 2.00000 312 -4.7858 2.00000 313 -4.7208 2.00000 314 -4.7182 2.00000 315 -4.7174 2.00000 316 -4.7146 2.00000 317 -4.6648 2.00000 318 -4.6646 2.00000 319 -4.6069 2.00000 320 -4.6065 2.00000 321 -4.5590 2.00000 322 -4.5559 2.00000 323 -4.5390 2.00000 324 -4.5382 2.00000 325 -4.4777 2.00000 326 -4.4735 2.00000 327 -4.3007 2.00000 328 -4.2997 2.00000 329 -4.2755 2.00000 330 -4.2738 2.00000 331 -4.2556 2.00000 332 -4.2530 2.00000 333 -4.2436 2.00000 334 -4.2422 2.00000 335 -4.2048 2.00000 336 -4.1995 2.00000 337 -4.1497 2.00000 338 -4.1490 2.00000 339 -4.1438 2.00000 340 -4.1430 2.00000 341 -4.0688 2.00000 342 -4.0682 2.00000 343 -4.0473 2.00000 344 -3.9976 2.00000 345 -3.8694 2.00000 346 -3.8648 2.00000 347 -3.8642 2.00000 348 -3.8434 2.00000 349 -3.7710 2.00000 350 -3.7680 2.00000 351 -3.7021 2.00000 352 -3.6598 2.00000 353 -3.6579 2.00000 354 -3.6567 2.00000 355 -3.6528 2.00000 356 -3.6476 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.07874 E6 (eV) : -16.4875 E8 (eV) : -12.5912 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481705.89404481765.74588************ -1.13344 11.35903 0.38111 Hartree501360.33684501354.69277************ -0.37798 6.89383 0.19978 E(xc) -4068.18722 -4068.71675 -4078.29714 -0.00137 0.03517 0.00065 Local ************************************ 1.46791 -18.22967 -0.58066 n-local 5121.26381 5145.30181 5206.25307 -0.03901 -0.32382 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0.024493 -0.117968 7.65173 4.80183 3.07797 0.020012 -0.004111 -0.082074 6.12312 1.95865 3.10112 0.016930 -0.010100 -0.026831 10.70937 4.80179 3.07682 -0.027106 -0.002812 -0.047333 9.18062 1.95852 3.09608 -0.007521 0.011288 0.138465 1.53882 10.48940 3.10644 -0.004910 -0.056641 -0.019678 0.01083 7.64542 3.08355 0.018291 -0.063296 -0.047018 4.59602 10.48932 3.10662 0.003104 -0.053363 -0.025364 3.06780 7.64604 3.08152 -0.013974 -0.073848 -0.067528 7.65271 10.48721 3.10644 -0.003406 -0.028085 -0.028084 6.12426 7.64581 3.08298 -0.029729 -0.070918 -0.025781 10.70849 10.48736 3.10670 -0.007649 -0.034188 -0.037670 9.18082 7.64600 3.08559 -0.012102 -0.082456 -0.033915 1.53927 0.98611 1.53052 0.004795 0.016422 0.043171 0.01159 3.82268 1.51067 -0.004122 -0.002224 0.034363 1.53935 0.99246 4.67464 -0.001665 -0.002825 0.057331 0.00792 3.84342 4.65353 0.003077 0.001690 0.038017 4.59558 0.98610 1.53060 -0.009551 0.015107 0.041002 3.06714 3.82277 1.51364 0.009456 -0.018321 0.018378 4.59534 0.99242 4.67486 0.003399 0.000448 0.050448 3.06716 3.84312 4.65795 0.008921 -0.004800 0.044061 7.65273 0.98567 1.53288 -0.028139 0.001313 -0.007492 6.12278 3.82248 1.51068 0.016802 0.006385 0.035228 7.65161 0.99262 4.67769 0.013996 0.014963 0.003328 6.12673 3.84370 4.65328 -0.001357 -0.004277 0.045827 10.70792 0.98558 1.53293 0.034709 0.001908 -0.007269 9.18041 3.82214 1.50743 -0.002333 0.031476 0.060539 10.70916 0.99254 4.67737 -0.013680 0.013852 0.014212 9.18024 3.84513 4.64953 0.007284 -0.018358 -0.000381 1.53850 6.67749 1.50201 0.005304 0.018342 0.097889 0.01073 9.52773 1.52611 -0.000414 0.020738 0.039694 1.54132 6.67099 4.64489 0.010669 0.002916 -0.003173 0.01009 9.50606 4.67054 -0.002504 0.025482 0.030721 4.59618 6.67762 1.50223 0.001650 0.019267 0.089513 3.06720 9.52752 1.52715 0.003816 0.041467 0.026403 4.59287 6.67087 4.64504 0.004939 0.010441 -0.002146 3.06745 9.50765 4.67211 -0.000561 0.030297 0.040034 7.65252 6.67809 1.50646 0.006748 0.028343 0.060286 6.12409 9.52779 1.52613 0.000354 0.023041 0.035345 7.64997 6.67112 4.65151 -0.001649 0.023452 0.039697 6.12449 9.50618 4.67044 0.009018 0.023775 0.029018 10.70811 6.67798 1.50630 0.002569 0.031848 0.059061 9.18028 9.52784 1.52524 0.005401 0.006269 0.045204 10.71061 6.67111 4.65136 0.008645 0.016213 0.040962 9.18035 9.50462 4.66890 0.002193 0.022468 0.021638 3.07544 1.23510 9.38474 0.000290 0.005106 0.020110 1.03431 3.12731 11.92888 0.003252 0.005933 0.014210 7.15340 1.23174 9.39268 0.004149 0.007520 0.011523 5.11630 3.12722 11.92901 -0.003427 0.006010 0.013768 11.22350 1.23202 9.39254 -0.004676 0.006539 0.011352 9.18820 3.13089 11.92900 0.000615 0.002335 0.016672 3.07520 5.01560 9.39890 0.000562 0.009228 0.007717 1.04317 6.92395 11.92917 -0.005395 -0.000032 0.014444 7.15001 5.02856 9.39949 -0.000603 0.001859 0.006867 5.10782 6.92377 11.92959 0.004373 0.000358 0.013029 11.22656 5.02843 9.39934 0.000692 0.002204 0.006770 9.18862 6.92551 11.93085 0.000516 -0.002077 0.012058 3.07575 8.82426 9.39804 -0.000699 -0.002447 0.006185 1.03628 10.71721 11.92817 0.001545 -0.001600 0.017436 7.14969 8.81442 9.39294 -0.003733 0.002667 0.011055 5.11485 10.71704 11.92836 -0.002519 -0.001525 0.017164 11.22771 8.81477 9.39294 0.003322 0.002566 0.010685 9.18849 10.71182 11.92871 0.000554 0.004943 0.018232 1.06466 3.13841 8.02851 -0.009618 -0.009938 -0.018566 3.07557 1.23893 13.29840 -0.000541 -0.000108 0.008199 5.08542 3.13814 8.02896 0.009834 -0.009790 -0.018787 7.15055 1.24043 13.30073 -0.000701 -0.000178 0.009943 9.18889 3.12238 8.05022 -0.000388 -0.001926 -0.021958 11.22700 1.24040 13.30064 0.000116 -0.000036 0.009576 1.00260 6.94812 8.05083 0.008578 -0.021526 -0.016943 3.07485 5.03241 13.29759 0.000304 0.002596 0.006423 5.14899 6.94789 8.05060 -0.009072 -0.021489 -0.017724 7.14982 5.02862 13.29747 0.001594 0.000649 0.006236 9.18766 6.94399 8.02775 -0.000226 -0.021308 -0.016464 11.22646 5.02903 13.29750 -0.000643 0.000143 0.005664 1.04706 10.72724 8.02533 -0.002093 -0.017202 -0.018335 3.07554 8.81364 13.29926 -0.000501 0.003241 0.009617 5.10405 10.72769 8.02569 0.001624 -0.017628 -0.018842 7.14971 8.81743 13.29822 0.001366 0.003653 0.008299 9.18849 10.75244 8.02967 -0.000368 -0.031082 -0.017338 11.22681 8.81744 13.29818 -0.000848 0.003696 0.008114 3.07537 3.13412 10.69512 -0.001285 0.012242 0.000645 1.03989 1.23622 10.63140 -0.002352 0.004128 -0.081250 7.14914 3.13023 10.69818 0.000992 0.012022 -0.007237 5.11063 1.23619 10.63168 0.005007 0.004400 -0.082454 11.22776 3.13045 10.69790 -0.001429 0.011344 -0.006297 9.18848 1.23488 10.63620 0.000153 0.009402 -0.098427 3.07538 6.92529 10.69811 -0.000000 0.004540 -0.010323 1.03688 5.02583 10.63211 0.000363 0.010204 -0.088944 7.15356 6.92357 10.69672 -0.003815 0.005229 -0.003260 5.11355 5.02576 10.63225 0.001158 0.010234 -0.088904 11.22303 6.92381 10.69646 0.005165 0.005025 -0.002676 9.18843 5.02937 10.63263 -0.000694 0.000130 -0.086478 3.07556 10.71152 10.69680 -0.000834 0.003899 0.000420 1.03575 8.82307 10.63418 0.003860 -0.006988 -0.094433 7.15070 10.71763 10.69750 -0.001458 0.005173 -0.000812 5.11513 8.82281 10.63451 -0.003086 -0.006239 -0.095013 11.22633 10.71747 10.69748 0.000948 0.005708 -0.001223 9.18837 8.82110 10.63197 -0.000164 -0.001263 -0.080341 ----------------------------------------------------------------------------------- total drift: -0.000857 -0.005800 0.049061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2302708908 eV energy without entropy= -665.2302708908 energy(sigma->0) = -665.23027089 d Force = 0.2285451E-02[-0.726E-03, 0.530E-02] d Energy = 0.2161281E-02 0.124E-03 d Force =-0.3932688E+02[-0.393E+02,-0.393E+02] d Ewald =-0.3932688E+02 0.473E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 33 ------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5712 total energy-change (2. order) : 0.6433782E-02 (-0.3029520E+00) number of electron 920.0000003 magnetization augmentation part 141.2113898 magnetization free energy = -0.636145081502E+03 energy without entropy= -0.636145081502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6655 total energy-change (2. order) :-0.1042323E-01 (-0.1175605E-01) number of electron 920.0000003 magnetization augmentation part 141.2165529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 1.0842 free energy = -0.636155504736E+03 energy without entropy= -0.636155504736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7739 total energy-change (2. order) :-0.2049990E-02 (-0.2356158E-02) number of electron 920.0000003 magnetization augmentation part 141.2144211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 0.9481 0.9481 free energy = -0.636157554726E+03 energy without entropy= -0.636157554726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7209 total energy-change (2. order) :-0.7666198E-04 (-0.3552414E-03) number of electron 920.0000003 magnetization augmentation part 141.2145893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 1.4726 1.4726 0.6743 free energy = -0.636157631388E+03 energy without entropy= -0.636157631388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6308 total energy-change (2. order) : 0.1825005E-03 (-0.9222077E-04) number of electron 920.0000003 magnetization augmentation part 141.2139857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 1.6430 1.6430 0.8110 1.0008 free energy = -0.636157448888E+03 energy without entropy= -0.636157448888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7070 total energy-change (2. order) :-0.2456475E-04 (-0.4147840E-04) number of electron 920.0000003 magnetization augmentation part 141.2139857 magnetization free energy = -0.636157473452E+03 energy without entropy= -0.636157473452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.016 -0.051 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.07886 E6 (eV) : -16.4876 E8 (eV) : -12.5912 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481783.28087481773.21255************ -0.42576 8.58864 -0.00694 Hartree501422.89108501381.37544************ -0.14394 5.12198 0.00168 E(xc) -4068.04390 -4068.69169 -4078.18924 -0.00052 0.02790 0.00003 Local ************************************ 0.55464 -13.70214 0.00461 n-local 5121.96642 5144.16399 5206.03354 -0.01435 -0.31319 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0.000731 7.65212 4.80252 3.07647 0.002197 -0.005074 0.007698 6.12377 1.95893 3.10093 0.002304 -0.013896 0.017266 10.70890 4.80245 3.07606 -0.007192 -0.005388 0.020850 9.18048 1.95848 3.09992 -0.002103 -0.000155 0.058720 1.53884 10.48791 3.10622 -0.002266 -0.022909 0.044241 0.01123 7.64387 3.08283 0.003113 -0.021745 0.038330 4.59599 10.48795 3.10639 0.000260 -0.022348 0.037418 3.06747 7.64517 3.07983 -0.004152 -0.030096 0.027777 7.65248 10.48712 3.10582 0.000687 -0.017092 0.010597 6.12373 7.64411 3.08272 -0.008448 -0.026224 0.043999 10.70849 10.48720 3.10586 -0.003944 -0.020958 0.010841 9.18056 7.64308 3.08554 -0.004473 -0.025904 0.041622 1.53952 0.98577 1.53299 -0.005097 0.012341 -0.001788 0.01174 3.82192 1.51133 -0.007969 0.013059 0.026381 1.53978 0.99264 4.67532 -0.000304 0.001819 0.019566 0.00696 3.84317 4.65582 0.004293 0.009269 -0.004316 4.59520 0.98587 1.53284 0.004858 0.011304 0.000355 3.06740 3.82215 1.51309 0.002129 0.006080 0.019019 4.59487 0.99253 4.67529 0.001965 0.004600 0.019649 3.06744 3.84203 4.66082 0.001445 0.004523 -0.000463 7.65174 0.98586 1.53295 -0.000123 0.007862 0.001245 6.12282 3.82213 1.51149 0.013797 0.014014 0.025134 7.65131 0.99239 4.67859 0.006770 0.010040 0.003176 6.12761 3.84326 4.65565 -0.001816 0.008085 -0.000764 10.70906 0.98570 1.53292 0.001502 0.009346 0.000930 9.18046 3.82257 1.50967 -0.001470 0.013851 0.034164 10.70959 0.99234 4.67830 -0.007792 0.009616 0.009196 9.18023 3.84462 4.65160 0.004316 0.006687 -0.032944 1.53790 6.67716 1.50487 0.012959 0.002842 0.045259 0.01071 9.52853 1.52750 0.000545 -0.001368 0.010598 1.54207 6.67134 4.64802 0.008579 0.000535 -0.055990 0.00902 9.50661 4.67188 0.006298 0.011475 -0.000483 4.59680 6.67713 1.50501 -0.010274 0.005648 0.041719 3.06743 9.53117 1.52677 0.000328 -0.008254 0.015173 4.59251 6.67129 4.64781 -0.003441 0.005069 -0.050051 3.06738 9.50808 4.67429 0.000052 0.014752 -0.002667 7.65278 6.68016 1.50654 -0.002102 -0.001005 0.042808 6.12393 9.52847 1.52747 0.001585 0.001112 0.010167 7.64914 6.67158 4.65468 0.002781 0.008438 -0.008458 6.12568 9.50682 4.67176 -0.003454 0.009004 0.001135 10.70776 6.68014 1.50661 0.008595 -0.000361 0.040010 9.18049 9.52639 1.52764 0.000306 0.004350 0.011582 10.71185 6.67155 4.65453 -0.002182 0.005462 -0.008196 9.18038 9.50525 4.66903 0.001146 0.004931 0.003468 3.07548 1.23520 9.38393 -0.000119 0.006191 0.020429 1.03464 3.12787 11.92767 0.000167 0.003452 0.004710 7.15393 1.23198 9.39140 -0.001050 0.009028 0.011332 5.11592 3.12779 11.92774 0.000252 0.003392 0.004696 11.22293 1.23213 9.39129 0.000843 0.009693 0.010675 9.18827 3.13104 11.92812 0.000018 0.004202 0.003559 3.07525 5.01585 9.39802 0.000189 0.014535 -0.001874 1.04260 6.92394 11.92811 -0.001023 0.000348 0.002556 7.14998 5.02853 9.39859 -0.000473 0.004241 -0.003166 5.10827 6.92386 11.92840 0.001134 -0.000293 0.001965 11.22659 5.02847 9.39826 0.000807 0.003430 -0.000416 9.18870 6.92523 11.92941 -0.000498 0.001171 0.004064 3.07576 8.82400 9.39680 -0.001427 -0.001109 0.000746 1.03641 10.71681 11.92714 0.000856 0.002336 0.006507 7.14924 8.81433 9.39184 0.000083 0.006201 0.008838 5.11458 10.71655 11.92724 -0.000270 0.003846 0.007156 11.22807 8.81468 9.39173 0.000345 0.005858 0.009619 9.18859 10.71218 11.92795 -0.000860 0.001702 0.003205 1.06400 3.13777 8.02697 -0.008666 -0.010716 -0.019693 3.07553 1.23886 13.30096 -0.000524 0.000812 -0.002183 5.08611 3.13753 8.02742 0.008513 -0.010969 -0.020024 7.15044 1.24032 13.30342 0.000253 0.000894 -0.001064 9.18884 3.12222 8.04893 0.000028 -0.003045 -0.026202 11.22706 1.24031 13.30328 -0.000871 0.000784 -0.000920 1.00320 6.94679 8.04994 0.007049 -0.019276 -0.021289 3.07486 5.03243 13.30002 0.000500 0.003451 -0.003151 5.14840 6.94655 8.04965 -0.008131 -0.018983 -0.021908 7.14992 5.02862 13.29987 0.001410 0.001105 -0.003170 9.18761 6.94257 8.02633 0.000495 -0.018461 -0.017924 11.22643 5.02899 13.29985 -0.000847 0.000628 -0.003542 1.04690 10.72614 8.02375 -0.001678 -0.014982 -0.019609 3.07549 8.81393 13.30191 -0.000296 0.002668 -0.000972 5.10419 10.72655 8.02407 0.001033 -0.015192 -0.020118 7.14980 8.81767 13.30080 0.001367 0.003569 -0.001927 9.18845 10.75050 8.02821 -0.000066 -0.028685 -0.018862 11.22677 8.81768 13.30072 -0.001123 0.003810 -0.001859 3.07519 3.13564 10.69798 0.000504 -0.000595 -0.026198 1.03958 1.23645 10.62588 0.000941 0.005141 -0.036956 7.14918 3.13172 10.70027 0.001060 -0.001059 -0.028276 5.11123 1.23644 10.62605 -0.001011 0.005476 -0.037480 11.22768 3.13176 10.70015 -0.001009 0.000616 -0.029284 9.18853 1.23568 10.62899 -0.000387 0.004910 -0.041752 3.07531 6.92568 10.69975 0.001075 0.000919 -0.027020 1.03697 5.02658 10.62564 -0.000458 0.006314 -0.037393 7.15325 6.92397 10.69901 -0.001959 0.002311 -0.024822 5.11370 5.02648 10.62574 -0.000709 0.006721 -0.036703 11.22352 6.92429 10.69889 0.001558 0.000767 -0.026075 9.18829 5.02921 10.62637 0.001197 0.003950 -0.036219 3.07545 10.71204 10.69982 0.000254 -0.001113 -0.030122 1.03618 8.82232 10.62738 0.000099 0.001151 -0.041021 7.15047 10.71830 10.70038 0.001272 -0.001198 -0.030033 5.11483 8.82220 10.62768 -0.001023 0.000356 -0.041724 11.22651 10.71825 10.70033 -0.001111 -0.002114 -0.030360 9.18832 8.82076 10.62642 0.000800 0.003760 -0.035234 ----------------------------------------------------------------------------------- total drift: 0.001224 -0.005335 0.069474 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2363338298 eV energy without entropy= -665.2363338298 energy(sigma->0) = -665.23633383 d Force = 0.6142628E-02[ 0.222E-02, 0.101E-01] d Energy = 0.6062939E-02 0.797E-04 d Force =-0.4803944E+02[-0.480E+02,-0.481E+02] d Ewald =-0.4803943E+02-0.101E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006063 1 .order -0.006143 -0.010067 -0.002218 (g-gl).g = 0.140E-01 g.g = 0.121E-01 gl.gl = 0.225E-01 g(Force) = 0.121E-01 g(Stress)= 0.000E+00 ortho =-0.125E-02 gamma = 0.61952 trial = 0.88869 opt step = 1.13989 (harmonic = 1.13989) maximal distance =0.00492230 next E = -665.236727 (d E = -0.00646) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 34 ------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6272 total energy-change (2. order) : 0.7572565E-03 (-0.2437934E-01) number of electron 920.0000003 magnetization augmentation part 141.2124942 magnetization free energy = -0.636156691631E+03 energy without entropy= -0.636156691631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6646 total energy-change (2. order) :-0.8502253E-03 (-0.9710362E-03) number of electron 920.0000003 magnetization augmentation part 141.2135420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 1.0952 free energy = -0.636157541856E+03 energy without entropy= -0.636157541856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7634 total energy-change (2. order) :-0.1762242E-03 (-0.1944544E-03) number of electron 920.0000003 magnetization augmentation part 141.2131371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 1.0027 1.0027 free energy = -0.636157718080E+03 energy without entropy= -0.636157718080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7201 total energy-change (2. order) :-0.3625973E-05 (-0.2747012E-04) number of electron 920.0000003 magnetization augmentation part 141.2132354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2146 1.4953 1.4953 0.6530 free energy = -0.636157721706E+03 energy without entropy= -0.636157721706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5829 total energy-change (2. order) : 0.1034905E-04 (-0.7471188E-05) number of electron 920.0000003 magnetization augmentation part 141.2130582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 1.7063 1.7063 0.8208 0.8208 free energy = -0.636157711357E+03 energy without entropy= -0.636157711357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6374 total energy-change (2. order) :-0.8022398E-05 (-0.3861023E-05) number of electron 920.0000003 magnetization augmentation part 141.2130582 magnetization free energy = -0.636157719380E+03 energy without entropy= -0.636157719380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6487 2 -72.6538 3 -72.6481 4 -72.6512 5 -72.6451 6 -72.6541 7 -72.6451 8 -72.6576 9 -72.6563 10 -72.6474 11 -72.6560 12 -72.6479 13 -72.6553 14 -72.6476 15 -72.6552 16 -72.6474 17 -92.0809 18 -92.0705 19 -92.0744 20 -92.0750 21 -92.0808 22 -92.0729 23 -92.0748 24 -92.0815 25 -92.0814 26 -92.0706 27 -92.0875 28 -92.0750 29 -92.0815 30 -92.0680 31 -92.0875 32 -92.0662 33 -92.0673 34 -92.0801 35 -92.0642 36 -92.0776 37 -92.0676 38 -92.0806 39 -92.0646 40 -92.0861 41 -92.0702 42 -92.0802 43 -92.0762 44 -92.0776 45 -92.0703 46 -92.0791 47 -92.0762 48 -92.0696 49-112.3640 50-112.3450 51-112.3675 52-112.3453 53-112.3675 54-112.3522 55-112.3749 56-112.3534 57-112.3734 58-112.3539 59-112.3750 60-112.3470 61-112.3724 62-112.3420 63-112.3691 64-112.3419 65-112.3700 66-112.3456 67 -95.9112 68 -95.8488 69 -95.9113 70 -95.8518 71 -95.9211 72 -95.8522 73 -95.9239 74 -95.8496 75 -95.9235 76 -95.8473 77 -95.9115 78 -95.8476 79 -95.9062 80 -95.8516 81 -95.9068 82 -95.8495 83 -95.9107 84 -95.8498 85 -76.3799 86 -76.3603 87 -76.3691 88 -76.3604 89 -76.3693 90 -76.3768 91 -76.3664 92 -76.3779 93 -76.3817 94 -76.3778 95 -76.3821 96 -76.3760 97 -76.3706 98 -76.3747 99 -76.3663 100 -76.3754 101 -76.3672 102 -76.3643 E-fermi : -0.1841 XC(G=0): -4.8010 alpha+bet : -5.0783 Fermi energy: -0.1841475720 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6128 2.00000 2 -74.6063 2.00000 3 -74.6037 2.00000 4 -74.6037 2.00000 5 -74.6023 2.00000 6 -74.5990 2.00000 7 -74.5987 2.00000 8 -74.5956 2.00000 9 -74.5946 2.00000 10 -74.5944 2.00000 11 -74.5940 2.00000 12 -74.5920 2.00000 13 -74.5899 2.00000 14 -74.5894 2.00000 15 -74.5859 2.00000 16 -74.5848 2.00000 17 -39.0589 2.00000 18 -39.0335 2.00000 19 -39.0332 2.00000 20 -38.9990 2.00000 21 -38.9990 2.00000 22 -38.9827 2.00000 23 -38.9824 2.00000 24 -38.9298 2.00000 25 -38.9298 2.00000 26 -38.9295 2.00000 27 -38.9295 2.00000 28 -38.9113 2.00000 29 -38.9109 2.00000 30 -38.8722 2.00000 31 -38.8719 2.00000 32 -38.8635 2.00000 33 -38.8367 2.00000 34 -38.8358 2.00000 35 -38.8334 2.00000 36 -38.8333 2.00000 37 -38.8333 2.00000 38 -38.8332 2.00000 39 -38.8199 2.00000 40 -38.8198 2.00000 41 -38.8145 2.00000 42 -38.8143 2.00000 43 -38.8130 2.00000 44 -38.8129 2.00000 45 -38.8086 2.00000 46 -38.7956 2.00000 47 -38.7954 2.00000 48 -38.7953 2.00000 49 -38.7947 2.00000 50 -38.7940 2.00000 51 -38.7932 2.00000 52 -38.7879 2.00000 53 -38.7869 2.00000 54 -38.7852 2.00000 55 -38.7852 2.00000 56 -38.7758 2.00000 57 -38.7758 2.00000 58 -38.7757 2.00000 59 -38.7756 2.00000 60 -38.7593 2.00000 61 -38.6729 2.00000 62 -38.6439 2.00000 63 -38.6428 2.00000 64 -38.6136 2.00000 65 -24.3719 2.00000 66 -24.3598 2.00000 67 -24.3593 2.00000 68 -24.3590 2.00000 69 -24.3588 2.00000 70 -24.3541 2.00000 71 -24.3533 2.00000 72 -24.3390 2.00000 73 -24.3385 2.00000 74 -24.3209 2.00000 75 -24.3209 2.00000 76 -24.3191 2.00000 77 -24.3187 2.00000 78 -24.2625 2.00000 79 -24.2619 2.00000 80 -24.2460 2.00000 81 -24.2459 2.00000 82 -24.2084 2.00000 83 -24.2080 2.00000 84 -24.2034 2.00000 85 -24.2032 2.00000 86 -24.2015 2.00000 87 -24.1996 2.00000 88 -24.1996 2.00000 89 -24.1975 2.00000 90 -24.1965 2.00000 91 -24.1957 2.00000 92 -24.1945 2.00000 93 -24.1940 2.00000 94 -24.1895 2.00000 95 -24.1890 2.00000 96 -24.1886 2.00000 97 -24.1881 2.00000 98 -24.1868 2.00000 99 -24.1867 2.00000 100 -24.1790 2.00000 101 -24.1786 2.00000 102 -24.1781 2.00000 103 -24.1775 2.00000 104 -24.1771 2.00000 105 -24.1768 2.00000 106 -24.1762 2.00000 107 -24.1737 2.00000 108 -24.1722 2.00000 109 -24.1710 2.00000 110 -24.1680 2.00000 111 -24.1678 2.00000 112 -24.1657 2.00000 113 -24.1645 2.00000 114 -24.1635 2.00000 115 -24.1610 2.00000 116 -24.1598 2.00000 117 -24.1582 2.00000 118 -24.1548 2.00000 119 -24.1531 2.00000 120 -24.1515 2.00000 121 -24.1512 2.00000 122 -24.1506 2.00000 123 -24.1493 2.00000 124 -24.1487 2.00000 125 -24.1484 2.00000 126 -24.1480 2.00000 127 -24.1470 2.00000 128 -24.1465 2.00000 129 -24.1450 2.00000 130 -24.1400 2.00000 131 -24.1386 2.00000 132 -24.1381 2.00000 133 -24.1378 2.00000 134 -24.1376 2.00000 135 -24.1369 2.00000 136 -24.1355 2.00000 137 -24.1353 2.00000 138 -24.1351 2.00000 139 -24.1340 2.00000 140 -24.1336 2.00000 141 -24.1331 2.00000 142 -24.1329 2.00000 143 -24.1322 2.00000 144 -24.1314 2.00000 145 -24.1296 2.00000 146 -24.1294 2.00000 147 -24.1291 2.00000 148 -24.1284 2.00000 149 -24.1277 2.00000 150 -24.1254 2.00000 151 -24.1211 2.00000 152 -24.1174 2.00000 153 -24.1162 2.00000 154 -24.1131 2.00000 155 -20.5714 2.00000 156 -19.9617 2.00000 157 -19.9615 2.00000 158 -19.8589 2.00000 159 -19.8529 2.00000 160 -19.4280 2.00000 161 -19.4271 2.00000 162 -19.4237 2.00000 163 -19.4230 2.00000 164 -18.7728 2.00000 165 -18.7703 2.00000 166 -18.7687 2.00000 167 -18.7681 2.00000 168 -18.7579 2.00000 169 -18.7544 2.00000 170 -18.6168 2.00000 171 -18.6148 2.00000 172 -18.2152 2.00000 173 -15.7461 2.00000 174 -15.5452 2.00000 175 -15.5068 2.00000 176 -15.5060 2.00000 177 -15.4620 2.00000 178 -15.4442 2.00000 179 -15.4067 2.00000 180 -15.3903 2.00000 181 -15.3901 2.00000 182 -15.3454 2.00000 183 -15.3402 2.00000 184 -15.3330 2.00000 185 -15.3285 2.00000 186 -15.3165 2.00000 187 -15.3094 2.00000 188 -15.2401 2.00000 189 -15.2396 2.00000 190 -15.2367 2.00000 191 -15.2359 2.00000 192 -14.6218 2.00000 193 -14.6210 2.00000 194 -14.5460 2.00000 195 -14.5456 2.00000 196 -13.9211 2.00000 197 -13.9206 2.00000 198 -13.9202 2.00000 199 -13.9199 2.00000 200 -13.7908 2.00000 201 -13.5199 2.00000 202 -13.5199 2.00000 203 -13.4594 2.00000 204 -13.4590 2.00000 205 -13.4225 2.00000 206 -13.2277 2.00000 207 -13.2273 2.00000 208 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2.00000 257 -6.2938 2.00000 258 -6.2926 2.00000 259 -6.2228 2.00000 260 -6.2227 2.00000 261 -6.1842 2.00000 262 -6.1834 2.00000 263 -6.1670 2.00000 264 -6.1666 2.00000 265 -6.1627 2.00000 266 -6.1618 2.00000 267 -6.1582 2.00000 268 -6.1578 2.00000 269 -6.1151 2.00000 270 -6.1067 2.00000 271 -6.1032 2.00000 272 -6.1030 2.00000 273 -6.1018 2.00000 274 -6.1015 2.00000 275 -6.0170 2.00000 276 -6.0168 2.00000 277 -5.8561 2.00000 278 -5.8557 2.00000 279 -5.8368 2.00000 280 -5.8366 2.00000 281 -5.7308 2.00000 282 -5.6842 2.00000 283 -5.6799 2.00000 284 -5.6725 2.00000 285 -5.6691 2.00000 286 -5.4249 2.00000 287 -5.4242 2.00000 288 -5.3288 2.00000 289 -5.3280 2.00000 290 -5.2057 2.00000 291 -5.2051 2.00000 292 -5.1365 2.00000 293 -5.0620 2.00000 294 -5.0614 2.00000 295 -5.0602 2.00000 296 -5.0599 2.00000 297 -5.0451 2.00000 298 -5.0445 2.00000 299 -5.0001 2.00000 300 -4.9988 2.00000 301 -4.9776 2.00000 302 -4.9769 2.00000 303 -4.9759 2.00000 304 -4.9755 2.00000 305 -4.9656 2.00000 306 -4.9635 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.07889 E6 (eV) : -16.4877 E8 (eV) : -12.5912 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481805.13607481775.30119************ -0.22609 7.80549 -0.11583 Hartree501440.34904501388.69948************ -0.07649 4.61555 -0.05403 E(xc) -4068.00039 -4068.68276 -4078.15727 -0.00028 0.02572 -0.00015 Local ************************************ 0.29452 -12.41687 0.16895 n-local 5122.17082 5143.85376 5205.98261 -0.00760 -0.31048 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0.214E+01 -.909E+03 0.194E+00 -.244E+01 0.912E+03 -.298E-01 0.297E+00 -.344E+01 0.552E-04 -.118E-03 -.583E-05 -.533E-01 0.501E+00 -.828E+03 0.606E-01 -.568E+00 0.825E+03 -.765E-02 0.694E-01 0.336E+01 -.233E-03 -.330E-03 -.456E-02 0.132E+00 0.213E+01 -.909E+03 -.159E+00 -.242E+01 0.912E+03 0.253E-01 0.285E+00 -.344E+01 0.438E-05 -.796E-04 0.967E-04 -.688E-01 -.220E+00 -.826E+03 0.763E-01 0.154E+00 0.823E+03 -.638E-02 0.704E-01 0.351E+01 0.205E-04 0.104E-03 -.399E-02 ----------------------------------------------------------------------------------------------- -.104E-01 0.518E+01 0.102E+01 0.108E-12 0.575E-12 -.115E-10 0.142E-01 -.516E+01 -.102E+01 -.345E-02 -.256E-01 0.220E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53929 4.79959 3.07860 -0.003130 0.010371 0.072924 0.01074 1.95888 3.10089 0.002473 -0.012056 0.029375 4.59557 4.79991 3.07866 -0.000923 0.003836 0.070641 3.06740 1.95887 3.10038 -0.000628 -0.003849 0.035719 7.65223 4.80272 3.07605 -0.003041 -0.005445 0.033941 6.12395 1.95901 3.10088 -0.001928 -0.015012 0.030368 10.70876 4.80264 3.07584 -0.001433 -0.006223 0.040760 9.18044 1.95847 3.10100 -0.000539 -0.003418 0.035614 1.53885 10.48749 3.10615 -0.001383 -0.013359 0.063023 0.01135 7.64343 3.08263 -0.001554 -0.010019 0.063182 4.59598 10.48756 3.10633 -0.000660 -0.013602 0.055917 3.06738 7.64492 3.07935 -0.001352 -0.017759 0.055512 7.65241 10.48709 3.10564 0.001786 -0.014165 0.022070 6.12358 7.64363 3.08265 -0.002143 -0.013592 0.064314 10.70849 10.48716 3.10562 -0.002821 -0.017385 0.025195 9.18049 7.64225 3.08553 -0.002244 -0.009724 0.063661 1.53959 0.98567 1.53369 -0.008402 0.010502 -0.015062 0.01178 3.82171 1.51151 -0.008916 0.017855 0.024007 1.53990 0.99269 4.67552 0.000500 0.003284 0.007005 0.00668 3.84309 4.65647 0.004624 0.011224 -0.017405 4.59509 0.98580 1.53347 0.009683 0.009589 -0.011615 3.06747 3.82197 1.51294 -0.000168 0.014325 0.019090 4.59474 0.99256 4.67541 0.001039 0.005821 0.009380 3.06752 3.84172 4.66163 -0.000877 0.006642 -0.013779 7.65146 0.98591 1.53297 0.009253 0.010112 0.004415 6.12283 3.82203 1.51171 0.012488 0.016286 0.022191 7.65122 0.99232 4.67884 0.003800 0.007812 0.003566 6.12786 3.84314 4.65632 -0.001790 0.011867 -0.015350 10.70938 0.98573 1.53292 -0.009514 0.011867 0.004015 9.18047 3.82269 1.51030 -0.001032 0.006918 0.025575 10.70972 0.99229 4.67856 -0.005064 0.007624 0.007885 9.18023 3.84447 4.65219 0.003328 0.015130 -0.042609 1.53773 6.67707 1.50568 0.015293 -0.002229 0.027842 0.01071 9.52876 1.52790 0.000692 -0.008309 0.001788 1.54228 6.67145 4.64891 0.007840 0.000300 -0.071569 0.00871 9.50677 4.67226 0.008826 0.006986 -0.010236 4.59698 6.67699 1.50580 -0.013764 0.001269 0.026076 3.06750 9.53220 1.52666 -0.000676 -0.023519 0.011711 4.59240 6.67141 4.64859 -0.005911 0.003820 -0.064283 3.06736 9.50821 4.67491 0.000330 0.010022 -0.015629 7.65285 6.68075 1.50657 -0.005108 -0.009584 0.036764 6.12388 9.52867 1.52785 0.002170 -0.005875 0.002627 7.64891 6.67171 4.65557 0.004065 0.004052 -0.022872 6.12601 9.50699 4.67214 -0.007179 0.004300 -0.007597 10.70766 6.68074 1.50670 0.010674 -0.010012 0.033555 9.18054 9.52598 1.52832 -0.001301 0.003720 0.001738 10.71221 6.67168 4.65543 -0.005354 0.002653 -0.023014 9.18038 9.50543 4.66906 0.000912 -0.000839 -0.002544 3.07549 1.23523 9.38370 -0.000186 0.006511 0.021268 1.03473 3.12803 11.92732 -0.000435 0.003139 0.002046 7.15408 1.23205 9.39104 -0.002199 0.009481 0.011836 5.11581 3.12795 11.92738 0.001054 0.003040 0.002130 11.22276 1.23216 9.39093 0.002075 0.010516 0.011042 9.18829 3.13108 11.92788 -0.000107 0.004702 -0.000035 3.07526 5.01592 9.39777 0.000136 0.015912 -0.003811 1.04244 6.92394 11.92781 -0.000058 0.000469 -0.000747 7.14997 5.02852 9.39833 -0.000481 0.004817 -0.005221 5.10839 6.92389 11.92806 0.000484 -0.000386 -0.001150 11.22660 5.02849 9.39795 0.000898 0.003715 -0.001739 9.18872 6.92515 11.92900 -0.000751 0.001875 0.001704 3.07577 8.82393 9.39646 -0.001601 -0.000879 -0.000219 1.03645 10.71670 11.92685 0.000798 0.003095 0.003499 7.14912 8.81431 9.39152 0.000889 0.007039 0.008843 5.11450 10.71641 11.92693 0.000184 0.004932 0.004393 11.22818 8.81466 9.39139 -0.000262 0.006626 0.009900 9.18861 10.71229 11.92773 -0.001192 0.001209 -0.000806 1.06382 3.13759 8.02654 -0.007760 -0.010449 -0.017164 3.07552 1.23884 13.30168 -0.000492 0.001112 -0.007788 5.08630 3.13736 8.02698 0.007497 -0.010846 -0.017477 7.15041 1.24029 13.30418 0.000629 0.001255 -0.006885 9.18883 3.12217 8.04856 0.000218 -0.003360 -0.024586 11.22708 1.24029 13.30402 -0.001188 0.001054 -0.006536 1.00336 6.94641 8.04969 0.006019 -0.017258 -0.020168 3.07486 5.03244 13.30070 0.000556 0.003633 -0.008292 5.14823 6.94617 8.04938 -0.007249 -0.016870 -0.020674 7.14995 5.02861 13.30055 0.001312 0.001204 -0.008263 9.18759 6.94217 8.02593 0.000775 -0.016266 -0.015593 11.22643 5.02898 13.30052 -0.000885 0.000761 -0.008496 1.04686 10.72583 8.02330 -0.001421 -0.013270 -0.017057 3.07548 8.81401 13.30266 -0.000200 0.002224 -0.006491 5.10422 10.72623 8.02361 0.000766 -0.013363 -0.017512 7.14983 8.81775 13.30153 0.001353 0.003303 -0.007407 9.18844 10.74996 8.02780 0.000074 -0.026123 -0.016623 11.22676 8.81775 13.30144 -0.001174 0.003589 -0.007220 3.07514 3.13607 10.69879 0.001013 -0.004058 -0.033304 1.03949 1.23651 10.62432 0.001816 0.005426 -0.024293 7.14919 3.13214 10.70086 0.001123 -0.004596 -0.033752 5.11141 1.23651 10.62446 -0.002619 0.005807 -0.024657 11.22765 3.13214 10.70078 -0.000891 -0.002284 -0.035317 9.18854 1.23591 10.62695 -0.000514 0.003704 -0.025794 3.07529 6.92579 10.70021 0.001392 -0.000083 -0.031302 1.03699 5.02680 10.62382 -0.000687 0.005276 -0.022730 7.15317 6.92408 10.69966 -0.001409 0.001473 -0.030465 5.11374 5.02668 10.62390 -0.001231 0.005759 -0.021858 11.22366 6.92443 10.69958 0.000539 -0.000446 -0.032233 9.18825 5.02917 10.62461 0.001782 0.005010 -0.021840 3.07541 10.71219 10.70067 0.000564 -0.002590 -0.038269 1.03630 8.82210 10.62546 -0.000900 0.003290 -0.025935 7.15040 10.71849 10.70119 0.002093 -0.002941 -0.037776 5.11475 8.82202 10.62575 -0.000486 0.002075 -0.026663 11.22656 10.71847 10.70114 -0.001708 -0.004270 -0.038095 9.18830 8.82066 10.62485 0.001105 0.005095 -0.022302 ----------------------------------------------------------------------------------- total drift: 0.000361 -0.001017 0.023204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2366120605 eV energy without entropy= -665.2366120605 energy(sigma->0) = -665.23661206 d Force = 0.2889188E-03[-0.492E-04, 0.627E-03] d Energy = 0.2782308E-03 0.107E-04 d Force =-0.1355579E+02[-0.136E+02,-0.136E+02] d Ewald =-0.1355579E+02-0.976E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 35 ------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.8157460E-02 (-0.8367523E-01) number of electron 920.0000003 magnetization augmentation part 141.2111723 magnetization free energy = -0.636149553897E+03 energy without entropy= -0.636149553897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6609 total energy-change (2. order) :-0.5892175E-02 (-0.6899679E-02) number of electron 920.0000003 magnetization augmentation part 141.2138013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1123 1.1123 free energy = -0.636155446072E+03 energy without entropy= -0.636155446072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7521 total energy-change (2. order) :-0.1135510E-02 (-0.1161902E-02) number of electron 920.0000003 magnetization augmentation part 141.2128807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 0.8890 0.8890 free energy = -0.636156581582E+03 energy without entropy= -0.636156581582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7514 total energy-change (2. order) :-0.5825680E-04 (-0.1607274E-03) number of electron 920.0000003 magnetization augmentation part 141.2132180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 0.8798 1.5953 1.5953 free energy = -0.636156639839E+03 energy without entropy= -0.636156639839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6285 total energy-change (2. order) : 0.5324488E-04 (-0.4725222E-04) number of electron 920.0000003 magnetization augmentation part 141.2127498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 1.6366 1.6366 0.8278 0.9739 free energy = -0.636156586594E+03 energy without entropy= -0.636156586594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7245 total energy-change (2. order) :-0.1314671E-04 (-0.1317143E-04) number of electron 920.0000003 magnetization augmentation part 141.2127498 magnetization free energy = -0.636156599740E+03 energy without entropy= -0.636156599740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.025 -0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.08215 E6 (eV) : -16.4895 E8 (eV) : -12.5927 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481953.70654481902.17705************ 0.32551 6.44788 -0.15008 Hartree501583.08415501521.20690************ 0.10843 4.08778 -0.07279 E(xc) -4068.04165 -4068.75792 -4078.21424 0.00039 0.02372 -0.00021 Local ************************************ -0.42126 -10.51470 0.22199 n-local 5122.55043 5143.68150 5206.19212 0.01128 -0.36179 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-0.010993 0.011433 7.65221 4.80267 3.07715 -0.006065 0.005896 0.014143 6.12406 1.95841 3.10220 -0.002718 0.000622 0.001469 10.70856 4.80255 3.07746 0.008723 0.005991 0.003833 9.18037 1.95830 3.10373 0.001843 -0.003971 -0.031876 1.53879 10.48646 3.10894 0.000349 0.019401 -0.017208 0.01140 7.64253 3.08529 -0.005165 0.023306 -0.007753 4.59595 10.48655 3.10879 0.000524 0.018026 -0.013405 3.06722 7.64386 3.08138 0.004350 0.030034 -0.011841 7.65243 10.48643 3.10646 0.001323 0.007040 -0.000170 6.12333 7.64252 3.08549 0.007854 0.024952 -0.011275 10.70836 10.48633 3.10652 0.001481 0.008871 -0.000112 9.18031 7.64096 3.08840 0.003661 0.025961 -0.002304 1.53928 0.98605 1.53373 -0.004431 -0.001675 0.011426 0.01141 3.82230 1.51279 0.000830 0.016469 0.037496 1.54004 0.99289 4.67603 0.000400 0.001302 0.019483 0.00661 3.84353 4.65635 -0.002223 -0.002577 0.020357 4.59542 0.98617 1.53359 0.005920 -0.001635 0.012929 3.06754 3.82244 1.51365 -0.003691 0.023232 0.047601 4.59465 0.99286 4.67596 -0.000382 0.001139 0.021761 3.06756 3.84170 4.66184 -0.003398 -0.003152 0.027357 7.65159 0.98642 1.53319 0.013552 0.005517 0.026494 6.12341 3.82267 1.51295 -0.003564 0.011307 0.034454 7.65131 0.99261 4.67926 -0.001270 -0.005274 0.024490 6.12804 3.84355 4.65631 0.003352 -0.000794 0.017703 10.70928 0.98630 1.53309 -0.015117 0.006020 0.027905 9.18044 3.82313 1.51211 0.000066 -0.003023 0.020356 10.70961 0.99257 4.67918 0.000620 -0.004711 0.023920 9.18038 3.84501 4.65086 -0.001617 0.008813 0.010114 1.53825 6.67687 1.50777 0.005195 -0.007196 0.025190 0.01074 9.52862 1.52838 0.005558 -0.016282 0.024534 1.54286 6.67156 4.64657 0.000843 -0.005918 0.018007 0.00880 9.50725 4.67218 0.000248 -0.006379 0.025483 4.59654 6.67690 1.50779 -0.007238 -0.006457 0.026636 3.06753 9.53220 1.52708 -0.002727 -0.028175 0.040521 4.59203 6.67171 4.64648 -0.005368 -0.007452 0.020743 3.06735 9.50879 4.67483 0.000937 -0.009859 0.026657 7.65269 6.68092 1.50826 -0.005647 -0.011553 0.039673 6.12393 9.52860 1.52836 -0.004024 -0.016533 0.024824 7.64886 6.67202 4.65545 0.001834 -0.013855 0.024929 6.12603 9.50737 4.67218 -0.001909 -0.006826 0.024163 10.70804 6.68091 1.50831 0.005380 -0.013230 0.039721 9.18054 9.52573 1.52910 -0.002161 -0.009333 0.012872 10.71232 6.67193 4.65531 -0.005823 -0.011976 0.024956 9.18043 9.50558 4.66898 -0.000993 -0.007353 0.022418 3.07549 1.23556 9.38443 -0.000308 0.005284 -0.009213 1.03480 3.12833 11.92706 -0.000401 0.004138 -0.018929 7.15414 1.23256 9.39121 -0.002556 0.006910 -0.015909 5.11575 3.12825 11.92710 0.001044 0.004275 -0.018742 11.22269 1.23267 9.39107 0.002628 0.007617 -0.016165 9.18830 3.13134 11.92762 -0.000196 0.005193 -0.021002 3.07528 5.01671 9.39735 -0.000054 0.011920 -0.025065 1.04228 6.92396 11.92747 -0.000066 0.001549 -0.020963 7.14994 5.02873 9.39783 0.000232 0.005658 -0.026288 5.10854 6.92390 11.92767 0.000497 0.001271 -0.020935 11.22664 5.02867 9.39756 0.000305 0.004892 -0.024377 9.18871 6.92515 11.92866 -0.000667 0.002509 -0.018874 3.07570 8.82381 9.39609 -0.001007 0.002805 -0.023758 1.03653 10.71673 11.92671 0.000317 0.001838 -0.019211 7.14903 8.81460 9.39160 0.001348 0.007645 -0.016741 5.11443 10.71650 11.92680 0.000361 0.002693 -0.018870 11.22827 8.81494 9.39148 -0.001133 0.007245 -0.016045 9.18858 10.71245 11.92747 -0.000833 0.000740 -0.021923 1.06328 3.13694 8.02532 -0.007272 -0.009482 -0.015190 3.07549 1.23887 13.30207 -0.000389 0.001152 -0.011719 5.08684 3.13669 8.02574 0.007080 -0.009701 -0.015471 7.15041 1.24032 13.30465 0.000352 0.001432 -0.011271 9.18883 3.12197 8.04707 0.000135 -0.003328 -0.023546 11.22705 1.24031 13.30449 -0.000954 0.001290 -0.010969 1.00381 6.94525 8.04852 0.006077 -0.016243 -0.020400 3.07489 5.03261 13.30103 0.000459 0.003305 -0.011807 5.14773 6.94502 8.04817 -0.006993 -0.015972 -0.020672 7.15004 5.02867 13.30088 0.001267 0.001073 -0.011686 9.18761 6.94102 8.02482 0.000587 -0.015183 -0.014000 11.22638 5.02900 13.30082 -0.000807 0.000747 -0.011789 1.04675 10.72490 8.02206 -0.001293 -0.012079 -0.015009 3.07546 8.81419 13.30314 -0.000211 0.002912 -0.010653 5.10430 10.72529 8.02234 0.000646 -0.012166 -0.015333 7.14992 8.81797 13.30194 0.001229 0.003791 -0.011243 9.18843 10.74821 8.02662 0.000123 -0.023254 -0.014507 11.22669 8.81798 13.30185 -0.001014 0.003897 -0.011029 3.07514 3.13633 10.69811 0.001129 -0.003388 -0.018683 1.03948 1.23682 10.62162 0.001175 0.003778 0.008235 7.14925 3.13237 10.69994 0.000411 -0.004723 -0.018047 5.11146 1.23684 10.62170 -0.002537 0.003858 0.008305 11.22759 3.13241 10.69984 -0.000110 -0.003384 -0.019118 9.18854 1.23631 10.62368 -0.000348 0.001768 0.009261 3.07534 6.92590 10.69927 0.000858 -0.001301 -0.016193 1.03698 5.02725 10.62091 -0.000060 0.002038 0.008862 7.15301 6.92427 10.69895 -0.000012 -0.000504 -0.016449 5.11373 5.02715 10.62103 -0.001341 0.002280 0.009151 11.22383 6.92455 10.69883 -0.000718 -0.001683 -0.017416 9.18829 5.02935 10.62180 0.001238 0.003967 0.008996 3.07541 10.71222 10.69982 0.000630 -0.003106 -0.022020 1.03639 8.82203 10.62231 -0.000962 0.004555 0.008607 7.15043 10.71855 10.70032 0.001349 -0.002950 -0.021713 5.11464 8.82194 10.62257 -0.000221 0.003920 0.008111 11.22653 10.71850 10.70024 -0.001013 -0.003842 -0.021964 9.18834 8.82079 10.62223 0.000850 0.004311 0.008567 ----------------------------------------------------------------------------------- total drift: 0.000933 -0.006400 -0.003796 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2387507866 eV energy without entropy= -665.2387507866 energy(sigma->0) = -665.23875079 d Force = 0.2158760E-02[ 0.209E-03, 0.411E-02] d Energy = 0.2138726E-02 0.200E-04 d Force =-0.1376187E+03[-0.138E+03,-0.138E+03] d Ewald =-0.1376187E+03 0.752E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002139 1 .order -0.002159 -0.004109 -0.000209 (g-gl).g = 0.332E-02 g.g = 0.443E-02 gl.gl = 0.121E-01 g(Force) = 0.443E-02 g(Stress)= 0.000E+00 ortho =-0.196E-03 gamma = 0.27472 trial = 0.93893 opt step = 0.98922 (harmonic = 0.98922) maximal distance =0.00378579 next E = -665.238776 (d E = -0.00216) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 36 ------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6352 total energy-change (2. order) : 0.1811863E-03 (-0.2496361E-03) number of electron 920.0000003 magnetization augmentation part 141.2130307 magnetization free energy = -0.636156405407E+03 energy without entropy= -0.636156405407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6571 total energy-change (2. order) :-0.2073367E-04 (-0.2361408E-04) number of electron 920.0000003 magnetization augmentation part 141.2130861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 1.1234 free energy = -0.636156426141E+03 energy without entropy= -0.636156426141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6970 total energy-change (2. order) :-0.7809882E-05 (-0.5030127E-05) number of electron 920.0000003 magnetization augmentation part 141.2129787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0499 1.0499 1.0499 free energy = -0.636156433951E+03 energy without entropy= -0.636156433951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4850 total energy-change (2. order) :-0.1644206E-05 (-0.5420662E-06) number of electron 920.0000003 magnetization augmentation part 141.2130449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 1.6468 1.6468 0.6736 free energy = -0.636156435595E+03 energy without entropy= -0.636156435595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3727 total energy-change (2. order) :-0.3577836E-05 (-0.2219454E-06) number of electron 920.0000003 magnetization augmentation part 141.2130089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 2.2456 1.4860 0.7654 0.6333 free energy = -0.636156439173E+03 energy without entropy= -0.636156439173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3308 total energy-change (2. order) :-0.2766348E-05 (-0.7091632E-07) number of electron 920.0000003 magnetization augmentation part 141.2130089 magnetization free energy = -0.636156441939E+03 energy without entropy= -0.636156441939E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6414 2 -72.6483 3 -72.6413 4 -72.6456 5 -72.6373 6 -72.6483 7 -72.6374 8 -72.6512 9 -72.6502 10 -72.6402 11 -72.6502 12 -72.6389 13 -72.6489 14 -72.6402 15 -72.6488 16 -72.6408 17 -92.0739 18 -92.0639 19 -92.0682 20 -92.0696 21 -92.0739 22 -92.0659 23 -92.0686 24 -92.0770 25 -92.0748 26 -92.0640 27 -92.0820 28 -92.0692 29 -92.0747 30 -92.0623 31 -92.0817 32 -92.0617 33 -92.0618 34 -92.0732 35 -92.0623 36 -92.0729 37 -92.0617 38 -92.0731 39 -92.0624 40 -92.0817 41 -92.0647 42 -92.0731 43 -92.0720 44 -92.0726 45 -92.0644 46 -92.0726 47 -92.0718 48 -92.0642 49-112.3594 50-112.3548 51-112.3636 52-112.3552 53-112.3637 54-112.3619 55-112.3719 56-112.3624 57-112.3702 58-112.3626 59-112.3713 60-112.3559 61-112.3684 62-112.3522 63-112.3647 64-112.3523 65-112.3655 66-112.3552 67 -95.9032 68 -95.8595 69 -95.9034 70 -95.8617 71 -95.9139 72 -95.8620 73 -95.9173 74 -95.8594 75 -95.9169 76 -95.8573 77 -95.9037 78 -95.8578 79 -95.8972 80 -95.8609 81 -95.8976 82 -95.8591 83 -95.9018 84 -95.8595 85 -76.3831 86 -76.3641 87 -76.3728 88 -76.3644 89 -76.3730 90 -76.3805 91 -76.3699 92 -76.3811 93 -76.3843 94 -76.3810 95 -76.3846 96 -76.3788 97 -76.3738 98 -76.3777 99 -76.3697 100 -76.3780 101 -76.3703 102 -76.3671 E-fermi : -0.1721 XC(G=0): -4.7978 alpha+bet : -5.0783 Fermi energy: -0.1721134838 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6066 2.00000 2 -74.6002 2.00000 3 -74.5977 2.00000 4 -74.5974 2.00000 5 -74.5954 2.00000 6 -74.5928 2.00000 7 -74.5928 2.00000 8 -74.5889 2.00000 9 -74.5879 2.00000 10 -74.5876 2.00000 11 -74.5867 2.00000 12 -74.5862 2.00000 13 -74.5829 2.00000 14 -74.5822 2.00000 15 -74.5785 2.00000 16 -74.5774 2.00000 17 -39.0527 2.00000 18 -39.0274 2.00000 19 -39.0273 2.00000 20 -38.9929 2.00000 21 -38.9928 2.00000 22 -38.9767 2.00000 23 -38.9766 2.00000 24 -38.9237 2.00000 25 -38.9236 2.00000 26 -38.9234 2.00000 27 -38.9234 2.00000 28 -38.9050 2.00000 29 -38.9048 2.00000 30 -38.8660 2.00000 31 -38.8657 2.00000 32 -38.8573 2.00000 33 -38.8306 2.00000 34 -38.8295 2.00000 35 -38.8273 2.00000 36 -38.8273 2.00000 37 -38.8272 2.00000 38 -38.8271 2.00000 39 -38.8137 2.00000 40 -38.8136 2.00000 41 -38.8082 2.00000 42 -38.8082 2.00000 43 -38.8067 2.00000 44 -38.8065 2.00000 45 -38.8022 2.00000 46 -38.7895 2.00000 47 -38.7895 2.00000 48 -38.7894 2.00000 49 -38.7886 2.00000 50 -38.7876 2.00000 51 -38.7870 2.00000 52 -38.7811 2.00000 53 -38.7802 2.00000 54 -38.7791 2.00000 55 -38.7791 2.00000 56 -38.7699 2.00000 57 -38.7697 2.00000 58 -38.7693 2.00000 59 -38.7693 2.00000 60 -38.7530 2.00000 61 -38.6668 2.00000 62 -38.6378 2.00000 63 -38.6367 2.00000 64 -38.6074 2.00000 65 -24.3741 2.00000 66 -24.3620 2.00000 67 -24.3616 2.00000 68 -24.3613 2.00000 69 -24.3611 2.00000 70 -24.3563 2.00000 71 -24.3557 2.00000 72 -24.3412 2.00000 73 -24.3408 2.00000 74 -24.3234 2.00000 75 -24.3231 2.00000 76 -24.3212 2.00000 77 -24.3211 2.00000 78 -24.2649 2.00000 79 -24.2638 2.00000 80 -24.2469 2.00000 81 -24.2468 2.00000 82 -24.2091 2.00000 83 -24.2079 2.00000 84 -24.2063 2.00000 85 -24.2062 2.00000 86 -24.2025 2.00000 87 -24.2019 2.00000 88 -24.2002 2.00000 89 -24.1996 2.00000 90 -24.1980 2.00000 91 -24.1974 2.00000 92 -24.1952 2.00000 93 -24.1948 2.00000 94 -24.1900 2.00000 95 -24.1898 2.00000 96 -24.1895 2.00000 97 -24.1894 2.00000 98 -24.1877 2.00000 99 -24.1877 2.00000 100 -24.1801 2.00000 101 -24.1795 2.00000 102 -24.1794 2.00000 103 -24.1790 2.00000 104 -24.1774 2.00000 105 -24.1770 2.00000 106 -24.1765 2.00000 107 -24.1760 2.00000 108 -24.1742 2.00000 109 -24.1731 2.00000 110 -24.1719 2.00000 111 -24.1715 2.00000 112 -24.1703 2.00000 113 -24.1652 2.00000 114 -24.1644 2.00000 115 -24.1629 2.00000 116 -24.1622 2.00000 117 -24.1583 2.00000 118 -24.1561 2.00000 119 -24.1559 2.00000 120 -24.1546 2.00000 121 -24.1541 2.00000 122 -24.1531 2.00000 123 -24.1526 2.00000 124 -24.1519 2.00000 125 -24.1512 2.00000 126 -24.1508 2.00000 127 -24.1497 2.00000 128 -24.1493 2.00000 129 -24.1467 2.00000 130 -24.1447 2.00000 131 -24.1435 2.00000 132 -24.1434 2.00000 133 -24.1431 2.00000 134 -24.1426 2.00000 135 -24.1419 2.00000 136 -24.1412 2.00000 137 -24.1404 2.00000 138 -24.1398 2.00000 139 -24.1396 2.00000 140 -24.1390 2.00000 141 -24.1384 2.00000 142 -24.1378 2.00000 143 -24.1373 2.00000 144 -24.1365 2.00000 145 -24.1357 2.00000 146 -24.1350 2.00000 147 -24.1325 2.00000 148 -24.1311 2.00000 149 -24.1307 2.00000 150 -24.1291 2.00000 151 -24.1275 2.00000 152 -24.1244 2.00000 153 -24.1237 2.00000 154 -24.1199 2.00000 155 -20.5744 2.00000 156 -19.9644 2.00000 157 -19.9643 2.00000 158 -19.8617 2.00000 159 -19.8564 2.00000 160 -19.4307 2.00000 161 -19.4299 2.00000 162 -19.4270 2.00000 163 -19.4264 2.00000 164 -18.7753 2.00000 165 -18.7732 2.00000 166 -18.7718 2.00000 167 -18.7712 2.00000 168 -18.7604 2.00000 169 -18.7575 2.00000 170 -18.6200 2.00000 171 -18.6182 2.00000 172 -18.2179 2.00000 173 -15.7431 2.00000 174 -15.5492 2.00000 175 -15.5013 2.00000 176 -15.5007 2.00000 177 -15.4565 2.00000 178 -15.4385 2.00000 179 -15.4033 2.00000 180 -15.3968 2.00000 181 -15.3965 2.00000 182 -15.3524 2.00000 183 -15.3466 2.00000 184 -15.3258 2.00000 185 -15.3212 2.00000 186 -15.3086 2.00000 187 -15.3014 2.00000 188 -15.2487 2.00000 189 -15.2484 2.00000 190 -15.2453 2.00000 191 -15.2445 2.00000 192 -14.6177 2.00000 193 -14.6177 2.00000 194 -14.5430 2.00000 195 -14.5422 2.00000 196 -13.9174 2.00000 197 -13.9172 2.00000 198 -13.9166 2.00000 199 -13.9164 2.00000 200 -13.7849 2.00000 201 -13.5143 2.00000 202 -13.5139 2.00000 203 -13.4540 2.00000 204 -13.4540 2.00000 205 -13.4200 2.00000 206 -13.2225 2.00000 207 -13.2223 2.00000 208 -13.2221 2.00000 209 -13.2219 2.00000 210 -13.2013 2.00000 211 -13.1570 2.00000 212 -13.1564 2.00000 213 -13.1429 2.00000 214 -13.1422 2.00000 215 -13.0509 2.00000 216 -13.0508 2.00000 217 -12.9345 2.00000 218 -12.9344 2.00000 219 -12.8957 2.00000 220 -12.8952 2.00000 221 -12.8740 2.00000 222 -12.8734 2.00000 223 -12.0420 2.00000 224 -12.0420 2.00000 225 -12.0355 2.00000 226 -12.0354 2.00000 227 -11.7935 2.00000 228 -11.7848 2.00000 229 -11.7606 2.00000 230 -11.7603 2.00000 231 -11.5686 2.00000 232 -11.3511 2.00000 233 -11.3502 2.00000 234 -11.3481 2.00000 235 -11.3479 2.00000 236 -10.6858 2.00000 237 -10.6854 2.00000 238 -10.6029 2.00000 239 -10.6026 2.00000 240 -9.4286 2.00000 241 -7.2480 2.00000 242 -7.0834 2.00000 243 -7.0830 2.00000 244 -7.0243 2.00000 245 -6.9542 2.00000 246 -6.9537 2.00000 247 -6.9531 2.00000 248 -6.9529 2.00000 249 -6.8776 2.00000 250 -6.4994 2.00000 251 -6.4988 2.00000 252 -6.4540 2.00000 253 -6.4524 2.00000 254 -6.4424 2.00000 255 -6.3368 2.00000 256 -6.3365 2.00000 257 -6.2892 2.00000 258 -6.2890 2.00000 259 -6.2199 2.00000 260 -6.2198 2.00000 261 -6.1811 2.00000 262 -6.1804 2.00000 263 -6.1674 2.00000 264 -6.1671 2.00000 265 -6.1593 2.00000 266 -6.1591 2.00000 267 -6.1582 2.00000 268 -6.1581 2.00000 269 -6.1192 2.00000 270 -6.1114 2.00000 271 -6.1008 2.00000 272 -6.1007 2.00000 273 -6.0989 2.00000 274 -6.0987 2.00000 275 -6.0122 2.00000 276 -6.0120 2.00000 277 -5.8505 2.00000 278 -5.8501 2.00000 279 -5.8378 2.00000 280 -5.8376 2.00000 281 -5.7265 2.00000 282 -5.6854 2.00000 283 -5.6815 2.00000 284 -5.6744 2.00000 285 -5.6712 2.00000 286 -5.4279 2.00000 287 -5.4272 2.00000 288 -5.3259 2.00000 289 -5.3257 2.00000 290 -5.2053 2.00000 291 -5.2047 2.00000 292 -5.1336 2.00000 293 -5.0574 2.00000 294 -5.0565 2.00000 295 -5.0554 2.00000 296 -5.0548 2.00000 297 -5.0416 2.00000 298 -5.0406 2.00000 299 -4.9988 2.00000 300 -4.9973 2.00000 301 -4.9749 2.00000 302 -4.9748 2.00000 303 -4.9742 2.00000 304 -4.9731 2.00000 305 -4.9649 2.00000 306 -4.9625 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.08233 E6 (eV) : -16.4896 E8 (eV) : -12.5928 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 481961.66538481908.97274************ 0.35511 6.37485 -0.15197 Hartree501591.19820501528.77122************ 0.11901 4.05214 -0.07394 E(xc) -4068.04258 -4068.76076 -4078.21618 0.00042 0.02360 -0.00021 Local ************************************ -0.46080 -10.40372 0.22508 n-local 5122.57392 5143.67762 5206.20536 0.01216 -0.36255 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0.204E+01 -.909E+03 0.151E+00 -.233E+01 0.912E+03 -.280E-01 0.286E+00 -.340E+01 0.853E-05 -.742E-04 -.374E-05 -.184E-01 0.367E+00 -.828E+03 0.188E-01 -.428E+00 0.824E+03 -.650E-03 0.654E-01 0.339E+01 -.572E-04 -.647E-05 -.442E-03 0.102E+00 0.201E+01 -.909E+03 -.127E+00 -.229E+01 0.912E+03 0.245E-01 0.274E+00 -.340E+01 -.138E-05 -.784E-04 -.668E-05 -.603E-01 -.210E+00 -.826E+03 0.675E-01 0.145E+00 0.822E+03 -.637E-02 0.693E-01 0.355E+01 0.954E-05 0.596E-04 -.370E-03 ----------------------------------------------------------------------------------------------- 0.219E-01 0.529E+01 -.293E+00 -.399E-12 -.283E-12 -.277E-10 -.212E-01 -.529E+01 0.210E+00 -.604E-03 -.794E-02 0.794E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53909 4.80006 3.08238 0.006284 -0.013064 -0.029354 0.01067 1.95842 3.10207 0.002715 -0.000756 0.004051 4.59533 4.79997 3.08232 0.004497 -0.007297 -0.026846 3.06740 1.95915 3.10123 -0.000949 -0.011466 0.009436 7.65221 4.80267 3.07721 -0.006212 0.006343 0.012471 6.12406 1.95838 3.10227 -0.002687 0.001400 -0.000759 10.70854 4.80254 3.07755 0.009259 0.006503 0.001026 9.18037 1.95830 3.10387 0.001950 -0.004151 -0.036621 1.53879 10.48640 3.10909 0.000482 0.021140 -0.022854 0.01140 7.64248 3.08543 -0.005236 0.025126 -0.012771 4.59594 10.48649 3.10892 0.000538 0.019695 -0.018318 3.06721 7.64380 3.08149 0.004670 0.032618 -0.016587 7.65243 10.48639 3.10650 0.001330 0.008173 -0.001963 6.12332 7.64246 3.08564 0.008246 0.027069 -0.016600 10.70835 10.48628 3.10657 0.001719 0.010289 -0.002115 9.18030 7.64089 3.08855 0.003985 0.027966 -0.007081 1.53926 0.98607 1.53373 -0.004041 -0.002795 0.013508 0.01139 3.82233 1.51286 0.001736 0.016448 0.038447 1.54005 0.99291 4.67606 0.000482 0.001256 0.020058 0.00661 3.84355 4.65634 -0.002888 -0.003959 0.022919 4.59544 0.98619 1.53360 0.005573 -0.002597 0.014856 3.06755 3.82247 1.51368 -0.003977 0.024025 0.049531 4.59465 0.99287 4.67599 -0.000575 0.000868 0.022335 3.06756 3.84170 4.66185 -0.003591 -0.004413 0.030351 7.65160 0.98645 1.53320 0.013940 0.005272 0.028114 6.12344 3.82270 1.51302 -0.004915 0.010970 0.035315 7.65131 0.99263 4.67929 -0.001742 -0.006443 0.025798 6.12805 3.84357 4.65631 0.003966 -0.002022 0.019918 10.70928 0.98633 1.53310 -0.015579 0.005650 0.029687 9.18044 3.82315 1.51221 0.000213 -0.003923 0.019929 10.70961 0.99259 4.67922 0.001180 -0.005822 0.024830 9.18039 3.84504 4.65079 -0.002012 0.008321 0.013779 1.53828 6.67686 1.50788 0.004482 -0.007464 0.024809 0.01074 9.52861 1.52841 0.006019 -0.016791 0.026100 1.54289 6.67157 4.64645 0.000439 -0.006191 0.024570 0.00881 9.50727 4.67218 -0.000623 -0.007263 0.028014 4.59651 6.67690 1.50790 -0.006724 -0.006887 0.026520 3.06753 9.53220 1.52710 -0.002888 -0.028343 0.042548 4.59201 6.67172 4.64637 -0.005400 -0.008103 0.026925 3.06735 9.50882 4.67483 0.001024 -0.011480 0.029693 7.65269 6.68093 1.50835 -0.005706 -0.011353 0.039552 6.12393 9.52860 1.52839 -0.004520 -0.017338 0.026368 7.64885 6.67204 4.65545 0.001661 -0.015360 0.028510 6.12603 9.50739 4.67218 -0.001256 -0.007524 0.026361 10.70806 6.68092 1.50840 0.005028 -0.013188 0.039859 9.18054 9.52571 1.52914 -0.002198 -0.010413 0.013670 10.71233 6.67194 4.65530 -0.005808 -0.013177 0.028524 9.18043 9.50558 4.66898 -0.001130 -0.007589 0.024005 3.07549 1.23558 9.38446 -0.000307 0.005495 -0.010247 1.03481 3.12835 11.92705 -0.000313 0.004474 -0.020566 7.15414 1.23258 9.39122 -0.002454 0.007177 -0.017313 5.11574 3.12827 11.92709 0.000996 0.004614 -0.020386 11.22269 1.23269 9.39108 0.002524 0.007883 -0.017572 9.18830 3.13135 11.92760 -0.000183 0.005406 -0.022666 3.07528 5.01675 9.39732 -0.000037 0.012298 -0.026664 1.04227 6.92396 11.92745 -0.000223 0.001651 -0.022624 7.14994 5.02874 9.39780 0.000231 0.005860 -0.027935 5.10855 6.92390 11.92765 0.000665 0.001395 -0.022626 11.22665 5.02868 9.39754 0.000342 0.005076 -0.025988 9.18871 6.92515 11.92864 -0.000671 0.002567 -0.020554 3.07569 8.82381 9.39607 -0.001041 0.002913 -0.025434 1.03653 10.71673 11.92670 0.000382 0.001768 -0.020853 7.14902 8.81462 9.39161 0.001232 0.007923 -0.018089 5.11443 10.71650 11.92679 0.000307 0.002647 -0.020522 11.22828 8.81495 9.39149 -0.001028 0.007504 -0.017392 9.18858 10.71245 11.92746 -0.000841 0.000900 -0.023617 1.06325 3.13690 8.02525 -0.007003 -0.009124 -0.013915 3.07549 1.23887 13.30209 -0.000358 0.001113 -0.012072 5.08687 3.13666 8.02568 0.006840 -0.009327 -0.014181 7.15041 1.24032 13.30467 0.000340 0.001398 -0.011699 9.18883 3.12196 8.04699 0.000137 -0.003267 -0.022121 11.22705 1.24031 13.30451 -0.000909 0.001263 -0.011400 1.00383 6.94518 8.04846 0.005906 -0.015694 -0.019302 3.07489 5.03262 13.30105 0.000447 0.003129 -0.012068 5.14771 6.94496 8.04810 -0.006760 -0.015448 -0.019535 7.15005 5.02867 13.30089 0.001230 0.000991 -0.011943 9.18761 6.94096 8.02476 0.000576 -0.014675 -0.012839 11.22638 5.02900 13.30083 -0.000767 0.000690 -0.012021 1.04674 10.72485 8.02200 -0.001231 -0.011649 -0.013707 3.07545 8.81420 13.30316 -0.000193 0.002841 -0.011072 5.10430 10.72524 8.02227 0.000615 -0.011731 -0.014010 7.14992 8.81798 13.30196 0.001184 0.003677 -0.011608 9.18843 10.74812 8.02656 0.000139 -0.022330 -0.013255 11.22669 8.81800 13.30187 -0.000958 0.003760 -0.011390 3.07514 3.13634 10.69807 0.001149 -0.003257 -0.017751 1.03948 1.23684 10.62148 0.001138 0.003731 0.009881 7.14926 3.13238 10.69989 0.000386 -0.004642 -0.017147 5.11147 1.23686 10.62156 -0.002503 0.003814 0.009949 11.22758 3.13243 10.69979 -0.000072 -0.003348 -0.018194 9.18854 1.23633 10.62351 -0.000342 0.001721 0.010902 3.07534 6.92591 10.69922 0.000835 -0.001396 -0.015369 1.03698 5.02728 10.62076 -0.000022 0.001899 0.010337 7.15301 6.92428 10.69891 0.000063 -0.000647 -0.015614 5.11373 5.02717 10.62087 -0.001337 0.002117 0.010600 11.22384 6.92456 10.69879 -0.000762 -0.001794 -0.016537 9.18830 5.02936 10.62165 0.001229 0.003898 0.010428 3.07541 10.71223 10.69977 0.000628 -0.003184 -0.021058 1.03639 8.82203 10.62214 -0.000928 0.004549 0.010201 7.15043 10.71855 10.70027 0.001317 -0.002948 -0.020769 5.11464 8.82193 10.62240 -0.000232 0.003939 0.009711 11.22653 10.71850 10.70019 -0.000969 -0.003833 -0.021023 9.18834 8.82080 10.62209 0.000842 0.004253 0.010123 ----------------------------------------------------------------------------------- total drift: 0.000125 -0.002610 -0.004108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2387675347 eV energy without entropy= -665.2387675347 energy(sigma->0) = -665.23876753 d Force = 0.4007194E-05[-0.317E-05, 0.112E-04] d Energy = 0.1674819E-04-0.127E-04 d Force =-0.7371398E+01[-0.737E+01,-0.737E+01] d Ewald =-0.7371397E+01-0.583E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 37 ------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.5664903E-02 (-0.6155995E-01) number of electron 920.0000003 magnetization augmentation part 141.2116065 magnetization free energy = -0.636150774270E+03 energy without entropy= -0.636150774270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6690 total energy-change (2. order) :-0.2274314E-02 (-0.2669251E-02) number of electron 920.0000003 magnetization augmentation part 141.2140979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 1.2301 free energy = -0.636153048584E+03 energy without entropy= -0.636153048584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8015 total energy-change (2. order) :-0.7823421E-03 (-0.8038941E-03) number of electron 920.0000003 magnetization augmentation part 141.2131471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7839 0.7839 0.7839 free energy = -0.636153830926E+03 energy without entropy= -0.636153830926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7098 total energy-change (2. order) : 0.8649178E-05 (-0.5710705E-04) number of electron 920.0000003 magnetization augmentation part 141.2133565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 1.2781 1.2781 0.5962 free energy = -0.636153822277E+03 energy without entropy= -0.636153822277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6182 total energy-change (2. order) : 0.5914645E-04 (-0.2009411E-04) number of electron 920.0000003 magnetization augmentation part 141.2132729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 1.7157 1.7157 1.0282 0.6362 free energy = -0.636153763131E+03 energy without entropy= -0.636153763131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5923 total energy-change (2. order) :-0.1940559E-04 (-0.2280492E-04) number of electron 920.0000003 magnetization augmentation part 141.2132729 magnetization free energy = -0.636153782536E+03 energy without entropy= -0.636153782536E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-4.001 0.001 -0.025 -0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.08719 E6 (eV) : -16.4924 E8 (eV) : -12.5948 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 482128.46509482077.13980************ 0.18165 6.99422 -0.07815 Hartree501755.22977501693.33234************ 0.06152 4.23166 -0.03744 E(xc) -4068.09445 -4068.81056 -4078.26425 0.00021 0.02272 -0.00010 Local ************************************ -0.23673 -11.20699 0.11501 n-local 5122.64546 5143.79579 5206.35558 0.00614 -0.25834 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-0.004187 0.013745 7.65191 4.80293 3.07850 0.001359 0.006381 0.021162 6.12400 1.95805 3.10310 0.001939 0.009828 0.015987 10.70883 4.80278 3.07866 0.002322 0.007851 0.016977 9.18041 1.95800 3.10398 0.000357 0.004447 0.010187 1.53877 10.48669 3.10987 -0.000015 0.015383 -0.005910 0.01119 7.64304 3.08658 0.001599 0.012339 0.004034 4.59594 10.48673 3.10970 0.001790 0.015046 -0.001141 3.06732 7.64461 3.08205 0.001568 0.017569 0.010741 7.65250 10.48633 3.10694 -0.000011 0.007306 0.020491 6.12354 7.64297 3.08674 0.000506 0.014720 0.002545 10.70835 10.48621 3.10706 0.000670 0.009894 0.017944 9.18037 7.64133 3.09010 0.001971 0.014456 -0.000182 1.53888 0.98619 1.53437 0.000427 -0.003896 0.013136 0.01124 3.82347 1.51545 0.005092 0.001445 0.013283 1.54017 0.99309 4.67732 -0.000889 -0.001211 0.015578 0.00643 3.84365 4.65731 -0.000266 -0.008085 0.027401 4.59591 0.98631 1.53436 -0.000602 -0.004225 0.013098 3.06741 3.82387 1.51641 -0.001253 0.004194 0.022684 4.59456 0.99311 4.67737 0.000316 -0.001864 0.015590 3.06742 3.84149 4.66338 -0.000855 -0.006284 0.027775 7.65232 0.98702 1.53463 0.002777 -0.003515 0.013876 6.12359 3.82362 1.51545 -0.007112 -0.001195 0.012612 7.65129 0.99252 4.68074 0.000564 -0.006183 0.013818 6.12834 3.84374 4.65722 0.000174 -0.007920 0.026308 10.70850 0.98696 1.53458 -0.002761 -0.003817 0.015254 9.18042 3.82326 1.51430 -0.000100 -0.001720 0.001938 10.70959 0.99251 4.68076 -0.000279 -0.005942 0.012432 9.18039 3.84577 4.65055 -0.001483 -0.003235 0.029814 1.53882 6.67639 1.51038 -0.004328 -0.001658 0.002667 0.01103 9.52775 1.52992 0.003267 -0.007179 0.014877 1.54328 6.67136 4.64605 -0.002768 -0.000790 0.042793 0.00884 9.50725 4.67341 -0.001755 -0.001242 0.024095 4.59592 6.67653 1.51042 0.004089 -0.002917 0.003700 3.06743 9.53089 1.52932 -0.001379 -0.009699 0.021261 4.59152 6.67154 4.64623 0.000156 -0.003285 0.042148 3.06740 9.50867 4.67614 0.000589 -0.003432 0.025936 7.65232 6.68052 1.51126 0.000845 -0.004569 0.016237 6.12376 9.52776 1.52993 -0.003412 -0.008205 0.014543 7.64889 6.67155 4.65667 -0.000934 -0.005519 0.033461 6.12599 9.50729 4.67341 0.000566 -0.000915 0.021505 10.70854 6.68043 1.51127 -0.002095 -0.005183 0.016550 9.18044 9.52507 1.53027 -0.000256 -0.006590 0.006136 10.71214 6.67150 4.65653 -0.000925 -0.004739 0.033464 9.18041 9.50533 4.67003 -0.000647 0.000761 0.020801 3.07547 1.23604 9.38447 -0.000297 0.004730 -0.024185 1.03484 3.12875 11.92594 0.000256 0.005504 -0.021812 7.15406 1.23324 9.39054 -0.002115 0.005089 -0.027766 5.11575 3.12868 11.92598 0.000322 0.005851 -0.021671 11.22275 1.23339 9.39036 0.002322 0.005106 -0.027438 9.18831 3.13177 11.92640 -0.000110 0.005147 -0.023387 3.07529 5.01784 9.39582 -0.000090 0.007200 -0.029337 1.04215 6.92405 11.92619 -0.000877 0.002744 -0.023167 7.14993 5.02915 9.39620 0.000925 0.006123 -0.030361 5.10868 6.92397 11.92635 0.001040 0.003107 -0.022967 11.22669 5.02903 9.39609 -0.000293 0.005961 -0.030494 9.18867 6.92527 11.92747 -0.000310 0.002692 -0.021831 3.07560 8.82387 9.39466 -0.000332 0.006317 -0.031005 1.03660 10.71682 11.92565 0.000044 0.000960 -0.022816 7.14902 8.81517 9.39083 0.001208 0.007745 -0.026972 5.11440 10.71667 11.92577 0.000007 0.000793 -0.023154 11.22829 8.81548 9.39076 -0.001485 0.007396 -0.026802 9.18853 10.71260 11.92621 -0.000136 0.002118 -0.023341 1.06257 3.13605 8.02381 -0.008200 -0.009574 -0.017256 3.07545 1.23894 13.30179 -0.000348 0.001219 -0.016910 5.08753 3.13579 8.02422 0.008213 -0.009479 -0.017514 7.15042 1.24040 13.30444 -0.000074 0.001638 -0.016723 9.18883 3.12168 8.04501 -0.000066 -0.003575 -0.025956 11.22698 1.24038 13.30430 -0.000621 0.001611 -0.016569 1.00439 6.94370 8.04681 0.007318 -0.017612 -0.023114 3.07492 5.03288 13.30071 0.000407 0.003503 -0.016570 5.14707 6.94350 8.04642 -0.007815 -0.017551 -0.023327 7.15016 5.02875 13.30056 0.001497 0.001240 -0.016488 9.18765 6.93953 8.02344 0.000251 -0.016839 -0.016111 11.22631 5.02905 13.30048 -0.000763 0.000951 -0.016507 1.04661 10.72372 8.02056 -0.001409 -0.013095 -0.017057 3.07543 8.81445 13.30297 -0.000296 0.004484 -0.015844 5.10438 10.72409 8.02081 0.000783 -0.013275 -0.017354 7.15003 8.81829 13.30170 0.001316 0.005140 -0.016248 9.18843 10.74595 8.02518 0.000087 -0.023811 -0.016082 11.22660 8.81832 13.30161 -0.000892 0.005029 -0.016033 3.07519 3.13636 10.69682 0.000734 0.000737 -0.012956 1.03953 1.23722 10.62016 -0.000159 0.001368 0.015872 7.14931 3.13232 10.69850 -0.000248 -0.001241 -0.012569 5.11139 1.23725 10.62021 -0.000978 0.001102 0.016246 11.22754 3.13246 10.69833 0.000522 -0.001534 -0.012565 9.18851 1.23667 10.62188 -0.000064 0.000369 0.016967 3.07541 6.92592 10.69790 -0.000008 -0.000897 -0.012119 1.03697 5.02766 10.61933 0.000670 -0.000429 0.014207 7.15291 6.92437 10.69773 0.000951 -0.001312 -0.012533 5.11366 5.02758 10.61947 -0.000696 -0.000444 0.013770 11.22391 6.92455 10.69754 -0.001106 -0.001360 -0.012171 9.18838 5.02966 10.62030 0.000129 0.001865 0.013571 3.07543 10.71210 10.69824 0.000355 -0.002157 -0.013547 1.03640 8.82219 10.62055 -0.000227 0.003324 0.016450 7.15051 10.71846 10.69875 -0.000130 -0.000996 -0.013725 5.11455 8.82206 10.62075 -0.000157 0.003594 0.016246 11.22647 10.71835 10.69864 0.000250 -0.001016 -0.013807 9.18840 8.82108 10.62084 0.000191 0.001723 0.014144 ----------------------------------------------------------------------------------- total drift: -0.000834 -0.030357 0.021192 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2409690824 eV energy without entropy= -665.2409690824 energy(sigma->0) = -665.24096908 d Force = 0.2302208E-02[ 0.195E-02, 0.266E-02] d Energy = 0.2201548E-02 0.101E-03 d Force =-0.1669514E+03[-0.167E+03,-0.167E+03] d Ewald =-0.1669514E+03-0.745E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002202 1 .order -0.002302 -0.002655 -0.001949 (g-gl).g = 0.287E-02 g.g = 0.284E-02 gl.gl = 0.443E-02 g(Force) = 0.284E-02 g(Stress)= 0.000E+00 ortho =-0.631E-04 gamma = 0.64699 trial = 0.94899 opt step = 3.56859 (harmonic = 3.56859) maximal distance =0.01096169 next E = -665.243760 (d E = -0.00499) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 38 ------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.3523132E-01 (-0.4692646E+00) number of electron 920.0000004 magnetization augmentation part 141.2064019 magnetization free energy = -0.636118531811E+03 energy without entropy= -0.636118531811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6694 total energy-change (2. order) :-0.1729129E-01 (-0.2048334E-01) number of electron 920.0000004 magnetization augmentation part 141.2189727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 1.2358 free energy = -0.636135823097E+03 energy without entropy= -0.636135823097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7997 total energy-change (2. order) :-0.5986683E-02 (-0.6170060E-02) number of electron 920.0000004 magnetization augmentation part 141.2141053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7953 0.7953 0.7953 free energy = -0.636141809781E+03 energy without entropy= -0.636141809781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7065 total energy-change (2. order) : 0.6004424E-04 (-0.4318203E-03) number of electron 920.0000004 magnetization augmentation part 141.2144231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0718 1.3043 1.3043 0.6067 free energy = -0.636141749736E+03 energy without entropy= -0.636141749736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6277 total energy-change (2. order) : 0.4409521E-03 (-0.1631868E-03) number of electron 920.0000004 magnetization augmentation part 141.2140991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 1.7055 1.7055 1.0281 0.6480 free energy = -0.636141308784E+03 energy without entropy= -0.636141308784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6520 total energy-change (2. order) :-0.1272792E-03 (-0.1572548E-03) number of electron 920.0000004 magnetization augmentation part 141.2140991 magnetization free energy = -0.636141436063E+03 energy without entropy= -0.636141436063E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6313 2 -72.6452 3 -72.6321 4 -72.6429 5 -72.6278 6 -72.6450 7 -72.6279 8 -72.6453 9 -72.6461 10 -72.6339 11 -72.6466 12 -72.6286 13 -72.6450 14 -72.6338 15 -72.6453 16 -72.6343 17 -92.0695 18 -92.0634 19 -92.0653 20 -92.0641 21 -92.0697 22 -92.0661 23 -92.0651 24 -92.0711 25 -92.0743 26 -92.0632 27 -92.0755 28 -92.0642 29 -92.0740 30 -92.0602 31 -92.0753 32 -92.0564 33 -92.0600 34 -92.0706 35 -92.0561 36 -92.0678 37 -92.0601 38 -92.0723 39 -92.0560 40 -92.0760 41 -92.0631 42 -92.0706 43 -92.0664 44 -92.0673 45 -92.0632 46 -92.0687 47 -92.0661 48 -92.0600 49-112.3551 50-112.3663 51-112.3634 52-112.3664 53-112.3637 54-112.3717 55-112.3762 56-112.3715 57-112.3745 58-112.3706 59-112.3721 60-112.3646 61-112.3692 62-112.3651 63-112.3630 64-112.3659 65-112.3625 66-112.3648 67 -95.8973 68 -95.8666 69 -95.8980 70 -95.8660 71 -95.9103 72 -95.8655 73 -95.9161 74 -95.8645 75 -95.9165 76 -95.8634 77 -95.8990 78 -95.8636 79 -95.8878 80 -95.8646 81 -95.8878 82 -95.8636 83 -95.8921 84 -95.8635 85 -76.3871 86 -76.3740 87 -76.3812 88 -76.3746 89 -76.3814 90 -76.3863 91 -76.3791 92 -76.3877 93 -76.3885 94 -76.3878 95 -76.3876 96 -76.3839 97 -76.3809 98 -76.3839 99 -76.3788 100 -76.3823 101 -76.3775 102 -76.3743 E-fermi : -0.1655 XC(G=0): -4.7977 alpha+bet : -5.0783 Fermi energy: -0.1655383090 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6024 2.00000 2 -74.5956 2.00000 3 -74.5939 2.00000 4 -74.5934 2.00000 5 -74.5891 2.00000 6 -74.5887 2.00000 7 -74.5876 2.00000 8 -74.5840 2.00000 9 -74.5829 2.00000 10 -74.5814 2.00000 11 -74.5807 2.00000 12 -74.5783 2.00000 13 -74.5750 2.00000 14 -74.5740 2.00000 15 -74.5707 2.00000 16 -74.5684 2.00000 17 -39.0486 2.00000 18 -39.0233 2.00000 19 -39.0232 2.00000 20 -38.9889 2.00000 21 -38.9884 2.00000 22 -38.9726 2.00000 23 -38.9721 2.00000 24 -38.9198 2.00000 25 -38.9192 2.00000 26 -38.9188 2.00000 27 -38.9186 2.00000 28 -38.9009 2.00000 29 -38.9000 2.00000 30 -38.8617 2.00000 31 -38.8612 2.00000 32 -38.8525 2.00000 33 -38.8258 2.00000 34 -38.8240 2.00000 35 -38.8229 2.00000 36 -38.8228 2.00000 37 -38.8226 2.00000 38 -38.8223 2.00000 39 -38.8092 2.00000 40 -38.8087 2.00000 41 -38.8037 2.00000 42 -38.8033 2.00000 43 -38.8011 2.00000 44 -38.8006 2.00000 45 -38.7966 2.00000 46 -38.7854 2.00000 47 -38.7850 2.00000 48 -38.7848 2.00000 49 -38.7847 2.00000 50 -38.7821 2.00000 51 -38.7814 2.00000 52 -38.7752 2.00000 53 -38.7751 2.00000 54 -38.7742 2.00000 55 -38.7734 2.00000 56 -38.7657 2.00000 57 -38.7648 2.00000 58 -38.7646 2.00000 59 -38.7641 2.00000 60 -38.7484 2.00000 61 -38.6625 2.00000 62 -38.6335 2.00000 63 -38.6318 2.00000 64 -38.6025 2.00000 65 -24.3795 2.00000 66 -24.3673 2.00000 67 -24.3672 2.00000 68 -24.3664 2.00000 69 -24.3661 2.00000 70 -24.3617 2.00000 71 -24.3611 2.00000 72 -24.3464 2.00000 73 -24.3463 2.00000 74 -24.3289 2.00000 75 -24.3285 2.00000 76 -24.3265 2.00000 77 -24.3261 2.00000 78 -24.2708 2.00000 79 -24.2683 2.00000 80 -24.2517 2.00000 81 -24.2517 2.00000 82 -24.2142 2.00000 83 -24.2125 2.00000 84 -24.2118 2.00000 85 -24.2115 2.00000 86 -24.2077 2.00000 87 -24.2072 2.00000 88 -24.2048 2.00000 89 -24.2044 2.00000 90 -24.2030 2.00000 91 -24.2024 2.00000 92 -24.2000 2.00000 93 -24.1994 2.00000 94 -24.1951 2.00000 95 -24.1947 2.00000 96 -24.1944 2.00000 97 -24.1943 2.00000 98 -24.1921 2.00000 99 -24.1920 2.00000 100 -24.1867 2.00000 101 -24.1844 2.00000 102 -24.1839 2.00000 103 -24.1838 2.00000 104 -24.1819 2.00000 105 -24.1814 2.00000 106 -24.1810 2.00000 107 -24.1806 2.00000 108 -24.1793 2.00000 109 -24.1784 2.00000 110 -24.1773 2.00000 111 -24.1772 2.00000 112 -24.1753 2.00000 113 -24.1702 2.00000 114 -24.1695 2.00000 115 -24.1684 2.00000 116 -24.1679 2.00000 117 -24.1623 2.00000 118 -24.1610 2.00000 119 -24.1605 2.00000 120 -24.1601 2.00000 121 -24.1594 2.00000 122 -24.1593 2.00000 123 -24.1576 2.00000 124 -24.1572 2.00000 125 -24.1555 2.00000 126 -24.1551 2.00000 127 -24.1543 2.00000 128 -24.1542 2.00000 129 -24.1513 2.00000 130 -24.1500 2.00000 131 -24.1495 2.00000 132 -24.1492 2.00000 133 -24.1490 2.00000 134 -24.1489 2.00000 135 -24.1481 2.00000 136 -24.1469 2.00000 137 -24.1462 2.00000 138 -24.1459 2.00000 139 -24.1455 2.00000 140 -24.1450 2.00000 141 -24.1448 2.00000 142 -24.1432 2.00000 143 -24.1430 2.00000 144 -24.1418 2.00000 145 -24.1409 2.00000 146 -24.1399 2.00000 147 -24.1381 2.00000 148 -24.1357 2.00000 149 -24.1343 2.00000 150 -24.1342 2.00000 151 -24.1333 2.00000 152 -24.1311 2.00000 153 -24.1294 2.00000 154 -24.1254 2.00000 155 -20.5816 2.00000 156 -19.9714 2.00000 157 -19.9714 2.00000 158 -19.8675 2.00000 159 -19.8646 2.00000 160 -19.4367 2.00000 161 -19.4364 2.00000 162 -19.4348 2.00000 163 -19.4343 2.00000 164 -18.7805 2.00000 165 -18.7793 2.00000 166 -18.7788 2.00000 167 -18.7785 2.00000 168 -18.7674 2.00000 169 -18.7666 2.00000 170 -18.6266 2.00000 171 -18.6255 2.00000 172 -18.2248 2.00000 173 -15.7398 2.00000 174 -15.5498 2.00000 175 -15.4971 2.00000 176 -15.4969 2.00000 177 -15.4528 2.00000 178 -15.4332 2.00000 179 -15.4061 2.00000 180 -15.3985 2.00000 181 -15.3979 2.00000 182 -15.3541 2.00000 183 -15.3479 2.00000 184 -15.3217 2.00000 185 -15.3167 2.00000 186 -15.3015 2.00000 187 -15.2945 2.00000 188 -15.2517 2.00000 189 -15.2508 2.00000 190 -15.2483 2.00000 191 -15.2478 2.00000 192 -14.6218 2.00000 193 -14.6194 2.00000 194 -14.5454 2.00000 195 -14.5441 2.00000 196 -13.9202 2.00000 197 -13.9200 2.00000 198 -13.9191 2.00000 199 -13.9174 2.00000 200 -13.7809 2.00000 201 -13.5120 2.00000 202 -13.5114 2.00000 203 -13.4520 2.00000 204 -13.4504 2.00000 205 -13.4210 2.00000 206 -13.2217 2.00000 207 -13.2208 2.00000 208 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2.00000 257 -6.2914 2.00000 258 -6.2887 2.00000 259 -6.2229 2.00000 260 -6.2223 2.00000 261 -6.1835 2.00000 262 -6.1822 2.00000 263 -6.1687 2.00000 264 -6.1687 2.00000 265 -6.1616 2.00000 266 -6.1614 2.00000 267 -6.1604 2.00000 268 -6.1604 2.00000 269 -6.1240 2.00000 270 -6.1200 2.00000 271 -6.1052 2.00000 272 -6.1037 2.00000 273 -6.1033 2.00000 274 -6.1025 2.00000 275 -6.0155 2.00000 276 -6.0153 2.00000 277 -5.8488 2.00000 278 -5.8483 2.00000 279 -5.8444 2.00000 280 -5.8443 2.00000 281 -5.7236 2.00000 282 -5.6854 2.00000 283 -5.6828 2.00000 284 -5.6768 2.00000 285 -5.6742 2.00000 286 -5.4309 2.00000 287 -5.4303 2.00000 288 -5.3288 2.00000 289 -5.3279 2.00000 290 -5.2079 2.00000 291 -5.2076 2.00000 292 -5.1340 2.00000 293 -5.0568 2.00000 294 -5.0562 2.00000 295 -5.0552 2.00000 296 -5.0549 2.00000 297 -5.0420 2.00000 298 -5.0417 2.00000 299 -4.9999 2.00000 300 -4.9973 2.00000 301 -4.9756 2.00000 302 -4.9752 2.00000 303 -4.9746 2.00000 304 -4.9743 2.00000 305 -4.9646 2.00000 306 -4.9627 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.10063 E6 (eV) : -16.5001 E8 (eV) : -12.6005 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 482589.15923482541.50752************ -0.29872 8.70165 0.12222 Hartree502209.87296502149.38330************ -0.09754 4.71484 0.06280 E(xc) -4068.23889 -4068.94934 -4078.39798 -0.00036 0.02027 0.00021 Local ************************************ 0.38400 -13.40921 -0.18502 n-local 5122.84460 5144.12440 5206.77343 -0.01058 0.02747 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0.137E+01 -.909E+03 -.103E+00 -.158E+01 0.913E+03 -.216E-01 0.217E+00 -.337E+01 0.705E-03 -.368E-02 -.131E-01 0.184E+00 0.258E+00 -.828E+03 -.211E+00 -.307E+00 0.825E+03 0.274E-01 0.483E-01 0.341E+01 -.102E-02 0.203E-02 -.151E-01 -.600E-01 0.118E+01 -.909E+03 0.402E-01 -.137E+01 0.913E+03 0.237E-01 0.200E+00 -.337E+01 -.376E-03 -.405E-02 -.137E-01 -.122E-01 0.205E+00 -.827E+03 0.186E-01 -.288E+00 0.823E+03 -.827E-02 0.741E-01 0.358E+01 0.208E-03 0.340E-02 -.145E-01 ----------------------------------------------------------------------------------------------- -.263E-01 0.539E+01 -.119E+01 -.219E-12 -.536E-12 0.203E-10 0.143E-01 -.534E+01 0.156E+00 0.956E-02 -.134E+00 0.108E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53970 4.79893 3.08617 -0.006457 0.014161 0.079222 0.01095 1.95721 3.10552 -0.015020 0.027866 0.055646 4.59557 4.79884 3.08624 -0.011575 0.017197 0.075825 3.06724 1.95783 3.10482 0.004485 0.015647 0.024903 7.65108 4.80365 3.08207 0.022596 0.006119 0.044574 6.12385 1.95715 3.10538 0.014785 0.032720 0.062158 10.70964 4.80344 3.08172 -0.017269 0.011257 0.060983 9.18054 1.95717 3.10427 -0.004131 0.028653 0.141566 1.53873 10.48749 3.11202 -0.001486 -0.000553 0.040865 0.01061 7.64458 3.08976 0.020803 -0.023481 0.050554 4.59594 10.48739 3.11184 0.005323 0.002223 0.046217 3.06763 7.64682 3.08361 -0.007189 -0.025264 0.087580 7.65270 10.48615 3.10817 -0.003745 0.004917 0.082370 6.12413 7.64439 3.08977 -0.021187 -0.019895 0.055600 10.70833 10.48600 3.10841 -0.002200 0.008766 0.073128 9.18055 7.64253 3.09439 -0.003632 -0.023509 0.017969 1.53781 0.98652 1.53614 0.013207 -0.006873 0.010796 0.01080 3.82661 1.52262 0.014393 -0.042128 -0.060446 1.54049 0.99361 4.68079 -0.004899 -0.008543 0.002215 0.00594 3.84393 4.65999 0.007116 -0.019913 0.038674 4.59721 0.98664 1.53646 -0.018282 -0.008725 0.006800 3.06703 3.82776 1.52395 0.006719 -0.053491 -0.056370 4.59433 0.99375 4.68119 0.003002 -0.009890 -0.004300 3.06704 3.84090 4.66759 0.006868 -0.011246 0.018959 7.65432 0.98861 1.53858 -0.029852 -0.028911 -0.028180 6.12401 3.82616 1.52215 -0.012964 -0.036443 -0.053951 7.65122 0.99223 4.68477 0.007295 -0.005386 -0.021028 6.12916 3.84423 4.65972 -0.010703 -0.024990 0.043148 10.70635 0.98871 1.53866 0.034624 -0.031209 -0.027520 9.18039 3.82355 1.52008 -0.001111 0.005063 -0.050135 10.70956 0.99229 4.68503 -0.004740 -0.006230 -0.023575 9.18041 3.84779 4.64989 0.000097 -0.037230 0.074276 1.54033 6.67510 1.51729 -0.029709 0.014657 -0.061478 0.01184 9.52537 1.53410 -0.004550 0.020390 -0.018759 1.54437 6.67079 4.64494 -0.011753 0.014162 0.092892 0.00892 9.50720 4.67681 -0.004777 0.015496 0.011842 4.59427 6.67550 1.51736 0.035097 0.007996 -0.062528 3.06713 9.52730 1.53545 0.002912 0.044561 -0.041895 4.59016 6.67105 4.64582 0.015777 0.010007 0.083720 3.06751 9.50827 4.67975 -0.000732 0.018793 0.014082 7.65132 6.67939 1.51931 0.019967 0.014493 -0.052229 6.12328 9.52545 1.53418 -0.000309 0.018064 -0.020782 7.64900 6.67018 4.66007 -0.008363 0.022140 0.045769 6.12586 9.50703 4.67681 0.005573 0.017517 0.006655 10.70986 6.67907 1.51922 -0.022855 0.017531 -0.051944 9.18016 9.52330 1.53340 0.005257 0.004176 -0.016591 10.71162 6.67028 4.65991 0.013023 0.018716 0.045740 9.18036 9.50464 4.67292 0.000661 0.024657 0.010895 3.07544 1.23733 9.38449 -0.000298 0.002316 -0.062789 1.03494 3.12987 11.92287 0.001749 0.008066 -0.025220 7.15385 1.23505 9.38865 -0.001150 -0.001123 -0.056431 5.11576 3.12980 11.92291 -0.001478 0.008995 -0.025182 11.22294 1.23530 9.38839 0.001706 -0.002988 -0.054462 9.18831 3.13292 11.92307 0.000058 0.004153 -0.025570 3.07533 5.02082 9.39168 -0.000280 -0.007548 -0.036310 1.04182 6.92429 11.92272 -0.002580 0.005648 -0.024592 7.14991 5.03026 9.39176 0.002812 0.006649 -0.036429 5.10904 6.92416 11.92278 0.001981 0.007722 -0.023774 11.22682 5.02999 9.39210 -0.002050 0.008133 -0.042220 9.18856 6.92560 11.92426 0.000664 0.003055 -0.025223 3.07534 8.82403 9.39079 0.001624 0.015768 -0.045729 1.03678 10.71709 11.92277 -0.000943 -0.001341 -0.028385 7.14901 8.81670 9.38869 0.001113 0.006933 -0.051190 5.11431 10.71716 11.92296 -0.000758 -0.004384 -0.030552 11.22834 8.81692 9.38873 -0.002744 0.006748 -0.052437 9.18837 10.71300 11.92276 0.001766 0.005197 -0.022799 1.06071 3.13371 8.01985 -0.009961 -0.009198 -0.021562 3.07535 1.23913 13.30097 -0.000196 0.001150 -0.027888 5.08937 3.13341 8.02019 0.010508 -0.008276 -0.021800 7.15046 1.24062 13.30381 -0.001316 0.001856 -0.028467 9.18884 3.12090 8.03952 -0.000654 -0.004156 -0.030280 11.22680 1.24058 13.30370 0.000425 0.002150 -0.028775 1.00594 6.93961 8.04225 0.009945 -0.019734 -0.028201 3.07503 5.03359 13.29978 0.000162 0.003405 -0.026378 5.14531 6.93946 8.04176 -0.009255 -0.020185 -0.028164 7.15048 5.02897 13.29963 0.001813 0.001485 -0.026436 9.18776 6.93561 8.01980 -0.000755 -0.019738 -0.020366 11.22613 5.02917 13.29949 -0.000517 0.001356 -0.026262 1.04626 10.72058 8.01661 -0.001620 -0.014890 -0.021590 3.07537 8.81514 13.30243 -0.000492 0.007870 -0.027000 5.10459 10.72092 8.01675 0.001065 -0.015317 -0.021781 7.15034 8.81916 13.30098 0.001260 0.007775 -0.026768 9.18844 10.73998 8.02139 -0.000058 -0.023303 -0.019349 11.22636 8.81922 13.30092 -0.000409 0.007098 -0.026634 3.07532 3.13641 10.69335 -0.000397 0.011698 0.000260 1.03966 1.23825 10.61653 -0.003781 -0.005182 0.032254 7.14948 3.13214 10.69467 -0.002008 0.008110 -0.000158 5.11118 1.23834 10.61650 0.003263 -0.006400 0.033468 11.22741 3.13253 10.69433 0.002142 0.003479 0.002716 9.18845 1.23761 10.61737 0.000663 -0.003411 0.033366 3.07559 6.92594 10.69426 -0.002331 0.000372 -0.003471 1.03696 5.02873 10.61539 0.002555 -0.006935 0.024554 7.15264 6.92462 10.69447 0.003380 -0.003388 -0.004224 5.11347 5.02869 10.61562 0.001072 -0.007598 0.022203 11.22412 6.92454 10.69409 -0.002061 -0.000419 -0.000338 9.18861 5.03048 10.61655 -0.002908 -0.003854 0.021948 3.07550 10.71176 10.69404 -0.000411 0.000341 0.006885 1.03644 8.82264 10.61616 0.001798 -0.000194 0.033321 7.15073 10.71819 10.69455 -0.004106 0.004266 0.005461 5.11433 8.82240 10.61623 -0.000062 0.002480 0.033859 11.22630 10.71792 10.69436 0.003584 0.006614 0.005856 9.18857 8.82186 10.61739 -0.001619 -0.005361 0.025123 ----------------------------------------------------------------------------------- total drift: -0.002439 -0.082939 0.044535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2420637113 eV energy without entropy= -665.2420637113 energy(sigma->0) = -665.24206371 d Force = 0.2313661E-02[-0.753E-03, 0.538E-02] d Energy = 0.1094629E-02 0.122E-02 d Force =-0.4610921E+03[-0.461E+03,-0.461E+03] d Ewald =-0.4610921E+03-0.555E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 39 ------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5984 total energy-change (2. order) : 0.1801946E-02 (-0.9987939E-02) number of electron 920.0000004 magnetization augmentation part 141.2143010 magnetization free energy = -0.636139506839E+03 energy without entropy= -0.636139506839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6790 total energy-change (2. order) :-0.4406952E-03 (-0.6090214E-03) number of electron 920.0000004 magnetization augmentation part 141.2140373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2067 1.2067 free energy = -0.636139947534E+03 energy without entropy= -0.636139947534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7966 total energy-change (2. order) :-0.1749302E-03 (-0.1793837E-03) number of electron 920.0000004 magnetization augmentation part 141.2138551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 0.8876 0.8876 free energy = -0.636140122464E+03 energy without entropy= -0.636140122464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6999 total energy-change (2. order) : 0.5777591E-05 (-0.1109644E-04) number of electron 920.0000004 magnetization augmentation part 141.2139526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 1.2542 1.2542 0.6076 free energy = -0.636140116687E+03 energy without entropy= -0.636140116687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6494 total energy-change (2. order) : 0.5712543E-05 (-0.3737165E-05) number of electron 920.0000004 magnetization augmentation part 141.2139633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 1.5747 1.5747 0.8030 0.7411 free energy = -0.636140110974E+03 energy without entropy= -0.636140110974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6217 total energy-change (2. order) :-0.4783622E-05 (-0.2074156E-05) number of electron 920.0000004 magnetization augmentation part 141.2139633 magnetization free energy = -0.636140115758E+03 energy without entropy= -0.636140115758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.021 -0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.10242 E6 (eV) : -16.5012 E8 (eV) : -12.6012 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 482659.82516482613.62044************ -0.31935 8.56158 0.14182 Hartree502284.91588502225.10988************ -0.10528 4.59570 0.07222 E(xc) -4068.24491 -4068.95325 -4078.40001 -0.00039 0.01952 0.00025 Local ************************************ 0.41261 -13.14590 -0.21387 n-local 5122.84429 5144.15910 5206.79371 -0.01129 0.04704 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0.020620 7.65107 4.80377 3.08272 0.022428 0.003189 0.039283 6.12389 1.95717 3.10594 0.014288 0.031167 0.056622 10.70967 4.80358 3.08238 -0.017692 0.008081 0.056312 9.18054 1.95719 3.10491 -0.004120 0.028009 0.136772 1.53872 10.48759 3.11247 -0.001420 -0.003438 0.038983 0.01063 7.64468 3.09038 0.020700 -0.026809 0.047717 4.59597 10.48748 3.11231 0.004927 -0.000492 0.043547 3.06764 7.64700 3.08418 -0.007426 -0.030321 0.084876 7.65271 10.48615 3.10868 -0.003838 0.003483 0.076833 6.12412 7.64449 3.09039 -0.021290 -0.023413 0.052811 10.70832 10.48602 3.10889 -0.002161 0.007061 0.068114 9.18056 7.64259 3.09502 -0.003877 -0.026493 0.014985 1.53772 0.98653 1.53642 0.014760 -0.006649 0.010796 0.01081 3.82684 1.52330 0.014555 -0.048216 -0.069496 1.54051 0.99365 4.68125 -0.005593 -0.010193 -0.000141 0.00591 3.84389 4.66050 0.007405 -0.021598 0.038141 4.59730 0.98665 1.53677 -0.020269 -0.008583 0.006287 3.06701 3.82804 1.52469 0.007591 -0.061702 -0.067420 4.59431 0.99379 4.68166 0.003732 -0.011604 -0.007518 3.06702 3.84077 4.66822 0.007688 -0.011873 0.015707 7.65445 0.98870 1.53898 -0.034331 -0.031662 -0.031183 6.12401 3.82633 1.52279 -0.012985 -0.040957 -0.062045 7.65124 0.99217 4.68520 0.007965 -0.005540 -0.023792 6.12922 3.84419 4.66023 -0.011807 -0.027341 0.043153 10.70622 0.98881 1.53907 0.039351 -0.034203 -0.031077 9.18038 3.82361 1.52062 -0.001087 0.006562 -0.054194 10.70953 0.99223 4.68548 -0.005435 -0.006564 -0.026800 9.18041 3.84789 4.65012 0.000306 -0.043128 0.079983 1.54040 6.67499 1.51793 -0.032824 0.016271 -0.068057 0.01193 9.52514 1.53456 -0.006002 0.024704 -0.023452 1.54446 6.67078 4.64518 -0.012781 0.014640 0.098188 0.00891 9.50726 4.67730 -0.004630 0.016344 0.008999 4.59420 6.67540 1.51800 0.038365 0.008990 -0.069510 3.06710 9.52702 1.53608 0.003595 0.052824 -0.051489 4.59005 6.67103 4.64612 0.017224 0.010432 0.087708 3.06753 9.50829 4.68028 -0.001160 0.020255 0.010737 7.65127 6.67930 1.52013 0.022478 0.016678 -0.063578 6.12322 9.52522 1.53465 0.000419 0.022329 -0.025443 7.64898 6.67009 4.66070 -0.009304 0.024866 0.043651 6.12587 9.50706 4.67728 0.005665 0.018676 0.004180 10.70994 6.67897 1.52003 -0.025846 0.020378 -0.063182 9.18015 9.52309 1.53374 0.005759 0.006159 -0.018297 10.71161 6.67020 4.66054 0.015001 0.020835 0.043733 9.18035 9.50465 4.67334 0.000755 0.026939 0.009476 3.07543 1.23750 9.38423 -0.000298 0.001841 -0.061610 1.03496 3.13005 11.92236 0.001835 0.007585 -0.023249 7.15382 1.23528 9.38817 -0.000792 -0.001946 -0.054746 5.11576 3.12999 11.92241 -0.001617 0.008538 -0.023288 11.22297 1.23554 9.38790 0.001249 -0.003888 -0.052689 9.18831 3.13308 11.92253 0.000064 0.003186 -0.023673 3.07533 5.02118 9.39099 -0.000285 -0.009331 -0.033183 1.04177 6.92435 11.92216 -0.002731 0.005364 -0.022482 7.14991 5.03044 9.39104 0.002816 0.005914 -0.033170 5.10909 6.92422 11.92221 0.002019 0.007512 -0.021707 11.22683 5.03015 9.39141 -0.002107 0.007443 -0.039200 9.18855 6.92565 11.92373 0.000724 0.002538 -0.023276 3.07532 8.82411 9.39009 0.001654 0.015731 -0.043055 1.03680 10.71712 11.92227 -0.000985 -0.001968 -0.026449 7.14901 8.81693 9.38820 0.000751 0.006193 -0.049161 5.11429 10.71720 11.92246 -0.000895 -0.005096 -0.028723 11.22833 8.81714 9.38825 -0.002544 0.006026 -0.050444 9.18836 10.71308 11.92221 0.001857 0.005279 -0.020613 1.06042 3.13337 8.01924 -0.004553 -0.003882 -0.005687 3.07533 1.23916 13.30074 0.000149 0.000044 -0.025071 5.08965 3.13306 8.01957 0.005220 -0.002817 -0.005740 7.15046 1.24066 13.30361 -0.001658 0.000582 -0.026494 9.18884 3.12078 8.03868 -0.000776 -0.003856 -0.010248 11.22678 1.24062 13.30350 0.001147 0.000952 -0.026990 1.00619 6.93900 8.04154 0.005709 -0.009352 -0.011352 3.07504 5.03369 13.29955 -0.000195 0.000300 -0.022858 5.14505 6.93885 8.04104 -0.004342 -0.009959 -0.010842 7.15053 5.02900 13.29940 0.000699 0.000155 -0.022822 9.18777 6.93501 8.01924 -0.001143 -0.009999 -0.005937 11.22610 5.02920 13.29926 0.000147 0.000374 -0.022512 1.04621 10.72011 8.01600 -0.000555 -0.006833 -0.005203 3.07536 8.81526 13.30224 -0.000275 0.005040 -0.025287 5.10462 10.72044 8.01614 0.000422 -0.007159 -0.004936 7.15039 8.81930 13.30077 0.000113 0.004193 -0.024252 9.18844 10.73910 8.02081 -0.000073 -0.007016 -0.004024 11.22633 8.81936 13.30071 0.000447 0.003352 -0.024243 3.07534 3.13647 10.69290 -0.000491 0.011881 -0.001312 1.03966 1.23836 10.61620 -0.004027 -0.006156 0.030031 7.14949 3.13215 10.69417 -0.002138 0.008267 -0.002066 5.11116 1.23846 10.61616 0.003570 -0.007401 0.031254 11.22740 3.13256 10.69382 0.002194 0.003442 0.000958 9.18845 1.23772 10.61692 0.000645 -0.004174 0.030732 3.07560 6.92594 10.69377 -0.002475 -0.000187 -0.005689 1.03697 5.02884 10.61498 0.002617 -0.007861 0.021779 7.15262 6.92463 10.69403 0.003410 -0.004144 -0.006178 5.11345 5.02880 10.61521 0.001193 -0.008535 0.019343 11.22414 6.92454 10.69364 -0.002051 -0.001034 -0.002117 9.18862 5.03057 10.61616 -0.003106 -0.004875 0.019063 3.07550 10.71172 10.69352 -0.000524 -0.000191 0.005495 1.03645 8.82270 10.61572 0.001956 -0.001324 0.030769 7.15074 10.71818 10.69402 -0.004389 0.003899 0.003966 5.11430 8.82245 10.61578 -0.000146 0.001460 0.031301 11.22629 10.71789 10.69383 0.003768 0.006356 0.004384 9.18859 8.82193 10.61704 -0.001775 -0.006593 0.022473 ----------------------------------------------------------------------------------- total drift: 0.000094 -0.006063 0.007801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2425356079 eV energy without entropy= -665.2425356079 energy(sigma->0) = -665.24253561 d Force = 0.6780210E-03[ 0.533E-03, 0.823E-03] d Energy = 0.4718966E-03 0.206E-03 d Force =-0.7177224E+02[-0.718E+02,-0.718E+02] d Ewald =-0.7177224E+02 0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000472 1 .order -0.000678 -0.000823 -0.000533 (g-gl).g = 0.111E-01 g.g = 0.106E-01 gl.gl = 0.284E-02 g(Force) = 0.106E-01 g(Stress)= 0.000E+00 ortho =-0.288E-03 gamma = 3.91946 trial = 0.08680 opt step = 0.24661 (harmonic = 0.24661) maximal distance =0.00234763 next E = -665.243233 (d E = -0.00117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 40 ------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6000 total energy-change (2. order) : 0.4401637E-02 (-0.3359415E-01) number of electron 920.0000004 magnetization augmentation part 141.2135566 magnetization free energy = -0.636135709337E+03 energy without entropy= -0.636135709337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6723 total energy-change (2. order) :-0.1538546E-02 (-0.1819390E-02) number of electron 920.0000004 magnetization augmentation part 141.2144622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 1.1167 free energy = -0.636137247883E+03 energy without entropy= -0.636137247883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7981 total energy-change (2. order) :-0.5051497E-03 (-0.5081348E-03) number of electron 920.0000004 magnetization augmentation part 141.2139116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6889 0.6889 0.6889 free energy = -0.636137753033E+03 energy without entropy= -0.636137753033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7198 total energy-change (2. order) :-0.1185515E-05 (-0.3588364E-04) number of electron 920.0000004 magnetization augmentation part 141.2138777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 0.9674 0.9674 0.6520 free energy = -0.636137754219E+03 energy without entropy= -0.636137754219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6734 total energy-change (2. order) : 0.2848003E-04 (-0.8441590E-05) number of electron 920.0000004 magnetization augmentation part 141.2138915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1628 1.5349 1.5349 0.9498 0.6317 free energy = -0.636137725739E+03 energy without entropy= -0.636137725739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5671 total energy-change (2. order) :-0.3755267E-06 (-0.1001705E-04) number of electron 920.0000004 magnetization augmentation part 141.2138915 magnetization free energy = -0.636137726114E+03 energy without entropy= -0.636137726114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6328 2 -72.6470 3 -72.6334 4 -72.6451 5 -72.6294 6 -72.6470 7 -72.6295 8 -72.6475 9 -72.6486 10 -72.6348 11 -72.6489 12 -72.6303 13 -72.6476 14 -72.6348 15 -72.6478 16 -72.6357 17 -92.0703 18 -92.0656 19 -92.0685 20 -92.0672 21 -92.0704 22 -92.0687 23 -92.0680 24 -92.0739 25 -92.0763 26 -92.0651 27 -92.0777 28 -92.0675 29 -92.0760 30 -92.0615 31 -92.0776 32 -92.0595 33 -92.0619 34 -92.0723 35 -92.0590 36 -92.0705 37 -92.0621 38 -92.0749 39 -92.0590 40 -92.0786 41 -92.0651 42 -92.0723 43 -92.0697 44 -92.0700 45 -92.0654 46 -92.0700 47 -92.0694 48 -92.0632 49-112.3577 50-112.3669 51-112.3670 52-112.3670 53-112.3673 54-112.3718 55-112.3805 56-112.3716 57-112.3789 58-112.3706 59-112.3762 60-112.3649 61-112.3735 62-112.3660 63-112.3665 64-112.3668 65-112.3658 66-112.3650 67 -95.9010 68 -95.8662 69 -95.9017 70 -95.8648 71 -95.9144 72 -95.8641 73 -95.9212 74 -95.8640 75 -95.9216 76 -95.8633 77 -95.9035 78 -95.8634 79 -95.8911 80 -95.8636 81 -95.8910 82 -95.8630 83 -95.8954 84 -95.8628 85 -76.3889 86 -76.3769 87 -76.3838 88 -76.3775 89 -76.3840 90 -76.3881 91 -76.3819 92 -76.3899 93 -76.3905 94 -76.3900 95 -76.3894 96 -76.3857 97 -76.3835 98 -76.3861 99 -76.3818 100 -76.3842 101 -76.3802 102 -76.3768 E-fermi : -0.1682 XC(G=0): -4.7983 alpha+bet : -5.0783 Fermi energy: -0.1682334082 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6046 2.00000 2 -74.5978 2.00000 3 -74.5961 2.00000 4 -74.5957 2.00000 5 -74.5911 2.00000 6 -74.5909 2.00000 7 -74.5892 2.00000 8 -74.5864 2.00000 9 -74.5849 2.00000 10 -74.5829 2.00000 11 -74.5819 2.00000 12 -74.5799 2.00000 13 -74.5764 2.00000 14 -74.5756 2.00000 15 -74.5722 2.00000 16 -74.5700 2.00000 17 -39.0506 2.00000 18 -39.0254 2.00000 19 -39.0251 2.00000 20 -38.9908 2.00000 21 -38.9906 2.00000 22 -38.9744 2.00000 23 -38.9742 2.00000 24 -38.9216 2.00000 25 -38.9214 2.00000 26 -38.9208 2.00000 27 -38.9207 2.00000 28 -38.9028 2.00000 29 -38.9021 2.00000 30 -38.8636 2.00000 31 -38.8633 2.00000 32 -38.8545 2.00000 33 -38.8278 2.00000 34 -38.8260 2.00000 35 -38.8248 2.00000 36 -38.8248 2.00000 37 -38.8246 2.00000 38 -38.8244 2.00000 39 -38.8111 2.00000 40 -38.8107 2.00000 41 -38.8056 2.00000 42 -38.8055 2.00000 43 -38.8028 2.00000 44 -38.8026 2.00000 45 -38.7985 2.00000 46 -38.7873 2.00000 47 -38.7872 2.00000 48 -38.7870 2.00000 49 -38.7867 2.00000 50 -38.7838 2.00000 51 -38.7834 2.00000 52 -38.7771 2.00000 53 -38.7769 2.00000 54 -38.7761 2.00000 55 -38.7753 2.00000 56 -38.7674 2.00000 57 -38.7668 2.00000 58 -38.7666 2.00000 59 -38.7662 2.00000 60 -38.7503 2.00000 61 -38.6645 2.00000 62 -38.6355 2.00000 63 -38.6337 2.00000 64 -38.6044 2.00000 65 -24.3817 2.00000 66 -24.3695 2.00000 67 -24.3694 2.00000 68 -24.3686 2.00000 69 -24.3683 2.00000 70 -24.3639 2.00000 71 -24.3633 2.00000 72 -24.3486 2.00000 73 -24.3484 2.00000 74 -24.3311 2.00000 75 -24.3308 2.00000 76 -24.3286 2.00000 77 -24.3282 2.00000 78 -24.2731 2.00000 79 -24.2704 2.00000 80 -24.2540 2.00000 81 -24.2540 2.00000 82 -24.2166 2.00000 83 -24.2151 2.00000 84 -24.2140 2.00000 85 -24.2137 2.00000 86 -24.2099 2.00000 87 -24.2093 2.00000 88 -24.2072 2.00000 89 -24.2068 2.00000 90 -24.2050 2.00000 91 -24.2044 2.00000 92 -24.2023 2.00000 93 -24.2017 2.00000 94 -24.1977 2.00000 95 -24.1972 2.00000 96 -24.1966 2.00000 97 -24.1965 2.00000 98 -24.1943 2.00000 99 -24.1942 2.00000 100 -24.1886 2.00000 101 -24.1867 2.00000 102 -24.1862 2.00000 103 -24.1860 2.00000 104 -24.1843 2.00000 105 -24.1838 2.00000 106 -24.1836 2.00000 107 -24.1831 2.00000 108 -24.1814 2.00000 109 -24.1804 2.00000 110 -24.1792 2.00000 111 -24.1790 2.00000 112 -24.1773 2.00000 113 -24.1724 2.00000 114 -24.1719 2.00000 115 -24.1702 2.00000 116 -24.1697 2.00000 117 -24.1651 2.00000 118 -24.1628 2.00000 119 -24.1627 2.00000 120 -24.1619 2.00000 121 -24.1616 2.00000 122 -24.1615 2.00000 123 -24.1599 2.00000 124 -24.1597 2.00000 125 -24.1580 2.00000 126 -24.1574 2.00000 127 -24.1563 2.00000 128 -24.1560 2.00000 129 -24.1536 2.00000 130 -24.1521 2.00000 131 -24.1516 2.00000 132 -24.1512 2.00000 133 -24.1509 2.00000 134 -24.1506 2.00000 135 -24.1498 2.00000 136 -24.1489 2.00000 137 -24.1483 2.00000 138 -24.1480 2.00000 139 -24.1476 2.00000 140 -24.1471 2.00000 141 -24.1469 2.00000 142 -24.1452 2.00000 143 -24.1450 2.00000 144 -24.1439 2.00000 145 -24.1431 2.00000 146 -24.1422 2.00000 147 -24.1397 2.00000 148 -24.1384 2.00000 149 -24.1364 2.00000 150 -24.1361 2.00000 151 -24.1350 2.00000 152 -24.1331 2.00000 153 -24.1314 2.00000 154 -24.1275 2.00000 155 -20.5837 2.00000 156 -19.9736 2.00000 157 -19.9735 2.00000 158 -19.8696 2.00000 159 -19.8668 2.00000 160 -19.4388 2.00000 161 -19.4386 2.00000 162 -19.4371 2.00000 163 -19.4365 2.00000 164 -18.7826 2.00000 165 -18.7814 2.00000 166 -18.7810 2.00000 167 -18.7807 2.00000 168 -18.7698 2.00000 169 -18.7692 2.00000 170 -18.6288 2.00000 171 -18.6277 2.00000 172 -18.2271 2.00000 173 -15.7418 2.00000 174 -15.5505 2.00000 175 -15.5000 2.00000 176 -15.4996 2.00000 177 -15.4557 2.00000 178 -15.4356 2.00000 179 -15.4089 2.00000 180 -15.3985 2.00000 181 -15.3979 2.00000 182 -15.3536 2.00000 183 -15.3482 2.00000 184 -15.3255 2.00000 185 -15.3204 2.00000 186 -15.3047 2.00000 187 -15.2975 2.00000 188 -15.2509 2.00000 189 -15.2496 2.00000 190 -15.2478 2.00000 191 -15.2475 2.00000 192 -14.6249 2.00000 193 -14.6221 2.00000 194 -14.5482 2.00000 195 -14.5466 2.00000 196 -13.9232 2.00000 197 -13.9229 2.00000 198 -13.9219 2.00000 199 -13.9199 2.00000 200 -13.7831 2.00000 201 -13.5145 2.00000 202 -13.5137 2.00000 203 -13.4546 2.00000 204 -13.4526 2.00000 205 -13.4233 2.00000 206 -13.2244 2.00000 207 -13.2233 2.00000 208 -13.2229 2.00000 209 -13.2217 2.00000 210 -13.2039 2.00000 211 -13.1656 2.00000 212 -13.1624 2.00000 213 -13.1483 2.00000 214 -13.1444 2.00000 215 -13.0559 2.00000 216 -13.0546 2.00000 217 -12.9380 2.00000 218 -12.9369 2.00000 219 -12.8983 2.00000 220 -12.8966 2.00000 221 -12.8758 2.00000 222 -12.8747 2.00000 223 -12.0488 2.00000 224 -12.0482 2.00000 225 -12.0434 2.00000 226 -12.0433 2.00000 227 -11.8004 2.00000 228 -11.7920 2.00000 229 -11.7672 2.00000 230 -11.7669 2.00000 231 -11.5775 2.00000 232 -11.3584 2.00000 233 -11.3581 2.00000 234 -11.3554 2.00000 235 -11.3551 2.00000 236 -10.6915 2.00000 237 -10.6909 2.00000 238 -10.6109 2.00000 239 -10.6075 2.00000 240 -9.4362 2.00000 241 -7.2528 2.00000 242 -7.0870 2.00000 243 -7.0868 2.00000 244 -7.0266 2.00000 245 -6.9611 2.00000 246 -6.9608 2.00000 247 -6.9599 2.00000 248 -6.9592 2.00000 249 -6.8855 2.00000 250 -6.5048 2.00000 251 -6.5036 2.00000 252 -6.4615 2.00000 253 -6.4609 2.00000 254 -6.4519 2.00000 255 -6.3454 2.00000 256 -6.3447 2.00000 257 -6.2945 2.00000 258 -6.2913 2.00000 259 -6.2253 2.00000 260 -6.2247 2.00000 261 -6.1862 2.00000 262 -6.1847 2.00000 263 -6.1701 2.00000 264 -6.1700 2.00000 265 -6.1643 2.00000 266 -6.1636 2.00000 267 -6.1630 2.00000 268 -6.1620 2.00000 269 -6.1255 2.00000 270 -6.1219 2.00000 271 -6.1082 2.00000 272 -6.1064 2.00000 273 -6.1062 2.00000 274 -6.1051 2.00000 275 -6.0185 2.00000 276 -6.0183 2.00000 277 -5.8513 2.00000 278 -5.8506 2.00000 279 -5.8467 2.00000 280 -5.8465 2.00000 281 -5.7257 2.00000 282 -5.6865 2.00000 283 -5.6842 2.00000 284 -5.6784 2.00000 285 -5.6761 2.00000 286 -5.4324 2.00000 287 -5.4319 2.00000 288 -5.3314 2.00000 289 -5.3304 2.00000 290 -5.2099 2.00000 291 -5.2096 2.00000 292 -5.1364 2.00000 293 -5.0592 2.00000 294 -5.0589 2.00000 295 -5.0578 2.00000 296 -5.0575 2.00000 297 -5.0445 2.00000 298 -5.0442 2.00000 299 -5.0020 2.00000 300 -4.9992 2.00000 301 -4.9779 2.00000 302 -4.9775 2.00000 303 -4.9767 2.00000 304 -4.9764 2.00000 305 -4.9661 2.00000 306 -4.9642 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.10572 E6 (eV) : -16.5031 E8 (eV) : -12.6026 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 482789.95706482746.40908************ -0.35734 8.30354 0.17787 Hartree502415.39164502356.80552************ -0.11796 4.42114 0.08995 E(xc) -4068.25103 -4068.95551 -4078.39861 -0.00043 0.01825 0.00030 Local ************************************ 0.46188 -12.70823 -0.26758 n-local 5122.81115 5144.19310 5206.80226 -0.01262 0.08200 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0.018018 7.65105 4.80399 3.08391 0.021674 -0.000384 0.034346 6.12397 1.95721 3.10697 0.013215 0.030087 0.050419 10.70973 4.80382 3.08358 -0.018115 0.003997 0.051851 9.18054 1.95721 3.10607 -0.004004 0.028320 0.128350 1.53870 10.48778 3.11330 -0.001137 -0.007335 0.039539 0.01065 7.64487 3.09153 0.020196 -0.031452 0.046298 4.59601 10.48766 3.11317 0.004060 -0.004248 0.042645 3.06766 7.64733 3.08523 -0.007694 -0.037877 0.081922 7.65272 10.48615 3.10961 -0.003824 0.001785 0.069504 6.12409 7.64468 3.09154 -0.021307 -0.028520 0.051440 10.70830 10.48603 3.10978 -0.002128 0.004821 0.062026 9.18057 7.64270 3.09619 -0.004234 -0.030202 0.015209 1.53757 0.98656 1.53693 0.015302 -0.005389 0.016473 0.01081 3.82727 1.52454 0.014553 -0.051409 -0.069892 1.54055 0.99371 4.68209 -0.005869 -0.010483 0.001014 0.00584 3.84380 4.66143 0.007331 -0.021391 0.042992 4.59747 0.98666 1.53732 -0.020805 -0.007336 0.011589 3.06697 3.82855 1.52605 0.008185 -0.067023 -0.070258 4.59428 0.99387 4.68254 0.004171 -0.011861 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8.81549 13.30191 -0.000322 0.005857 -0.028325 5.10468 10.71957 8.01500 0.000464 -0.008087 -0.007061 7.15047 8.81957 13.30039 0.000208 0.004924 -0.027254 9.18844 10.73750 8.01975 -0.000116 -0.007986 -0.005824 11.22627 8.81963 13.30034 0.000450 0.004023 -0.027244 3.07537 3.13657 10.69207 -0.000722 0.013027 -0.002663 1.03966 1.23857 10.61558 -0.004374 -0.007117 0.027216 7.14951 3.13217 10.69325 -0.002343 0.009612 -0.003593 5.11114 1.23867 10.61553 0.004132 -0.008453 0.028530 11.22739 3.13261 10.69288 0.002358 0.004309 -0.000192 9.18844 1.23792 10.61610 0.000719 -0.004731 0.028002 3.07563 6.92595 10.69287 -0.002779 0.000380 -0.007653 1.03698 5.02904 10.61423 0.002747 -0.008554 0.018697 7.15258 6.92467 10.69322 0.003644 -0.003926 -0.008133 5.11341 5.02901 10.61446 0.001551 -0.009243 0.016098 11.22417 6.92454 10.69281 -0.002098 -0.000462 -0.003668 9.18866 5.03074 10.61543 -0.003497 -0.005680 0.015685 3.07551 10.71164 10.69256 -0.000708 0.000696 0.004998 1.03647 8.82280 10.61493 0.002123 -0.002156 0.028169 7.15076 10.71815 10.69306 -0.004903 0.004732 0.003357 5.11424 8.82256 10.61496 0.000007 0.000867 0.028819 11.22628 10.71784 10.69285 0.004186 0.007486 0.003911 9.18862 8.82208 10.61641 -0.002062 -0.007737 0.019094 ----------------------------------------------------------------------------------- total drift: -0.000204 -0.023607 -0.002893 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2434488490 eV energy without entropy= -665.2434488490 energy(sigma->0) = -665.24344885 d Force = 0.9738671E-03[ 0.966E-03, 0.982E-03] d Energy = 0.9132411E-03 0.606E-04 d Force =-0.1321674E+03[-0.132E+03,-0.132E+03] d Ewald =-0.1321674E+03-0.189E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 41 ------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5840 total energy-change (2. order) : 0.1316776E-01 (-0.1338689E+00) number of electron 920.0000005 magnetization augmentation part 141.2120858 magnetization free energy = -0.636124557982E+03 energy without entropy= -0.636124557982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6722 total energy-change (2. order) :-0.6056612E-02 (-0.7263106E-02) number of electron 920.0000005 magnetization augmentation part 141.2156910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 1.1221 free energy = -0.636130614594E+03 energy without entropy= -0.636130614594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7971 total energy-change (2. order) :-0.2030484E-02 (-0.2040297E-02) number of electron 920.0000005 magnetization augmentation part 141.2140107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6890 0.7894 0.5886 free energy = -0.636132645078E+03 energy without entropy= -0.636132645078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7198 total energy-change (2. order) :-0.1520387E-04 (-0.1425455E-03) number of electron 920.0000005 magnetization augmentation part 141.2138315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8705 0.9735 0.9735 0.6644 free energy = -0.636132660282E+03 energy without entropy= -0.636132660282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) : 0.1122765E-03 (-0.3475503E-04) number of electron 920.0000005 magnetization augmentation part 141.2138666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1592 1.5312 1.5312 0.9507 0.6238 free energy = -0.636132548006E+03 energy without entropy= -0.636132548006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6246 total energy-change (2. order) : 0.7882918E-06 (-0.4020855E-04) number of electron 920.0000005 magnetization augmentation part 141.2138666 magnetization free energy = -0.636132547217E+03 energy without entropy= -0.636132547217E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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0.000 -0.024 -0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.11234 E6 (eV) : -16.5070 E8 (eV) : -12.6054 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 483050.32292483012.05995************ -0.43338 7.78709 0.25012 Hartree502675.57158502619.40425************ -0.14323 4.07753 0.12548 E(xc) -4068.26406 -4068.96083 -4078.39638 -0.00052 0.01566 0.00041 Local ************************************ 0.56026 -11.83984 -0.37504 n-local 5122.74460 5144.26029 5206.82204 -0.01531 0.15075 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-0.012533 -0.005665 3.06691 3.84009 4.67168 0.009639 -0.013733 0.021325 7.65519 0.98917 1.54116 -0.041477 -0.033625 -0.015717 6.12401 3.82731 1.52635 -0.013239 -0.046811 -0.061525 7.65136 0.99183 4.68760 0.005788 -0.004451 -0.011277 6.12956 3.84396 4.66302 -0.013323 -0.026691 0.056694 10.70548 0.98934 1.54136 0.046493 -0.036302 -0.017681 9.18033 3.82394 1.52361 0.000347 0.010349 -0.044717 10.70940 0.99193 4.68800 -0.003191 -0.005950 -0.015956 9.18042 3.84848 4.65137 0.000773 -0.048595 0.113298 1.54079 6.67440 1.52147 -0.037447 0.023798 -0.066260 0.01240 9.52391 1.53712 -0.012077 0.039291 -0.016726 1.54497 6.67070 4.64654 -0.016356 0.019456 0.128011 0.00886 9.50757 4.68002 -0.003379 0.021022 0.013160 4.59383 6.67485 1.52154 0.043580 0.016015 -0.067771 3.06695 9.52547 1.53951 0.006223 0.076179 -0.058225 4.58944 6.67091 4.64777 0.022198 0.015670 0.113635 3.06759 9.50844 4.68320 -0.002123 0.030666 0.013114 7.65101 6.67882 1.52470 0.025557 0.026361 -0.075654 6.12287 9.52398 1.53721 0.004722 0.036926 -0.018248 7.64887 6.66962 4.66419 -0.010536 0.037104 0.050041 6.12591 9.50728 4.67988 0.004777 0.023491 0.011510 10.71036 6.67840 1.52453 -0.030239 0.031461 -0.074735 9.18007 9.52192 1.53560 0.006740 0.017290 -0.001434 10.71154 6.66976 4.66403 0.019113 0.033094 0.050740 9.18033 9.50472 4.67567 0.001640 0.030051 0.018199 3.07540 1.23848 9.38279 -0.000118 0.001251 -0.063867 1.03507 3.13104 11.91958 0.002100 0.007373 -0.013811 7.15364 1.23655 9.38551 -0.000362 -0.003842 -0.051453 5.11573 3.13101 11.91962 -0.002137 0.008423 -0.014073 11.22315 1.23684 9.38523 0.000864 -0.006570 -0.048918 9.18831 3.13400 11.91955 0.000209 0.001236 -0.013818 3.07534 5.02314 9.38718 -0.000191 -0.016149 -0.021449 1.04147 6.92466 11.91910 -0.002737 0.006532 -0.012687 7.14996 5.03139 9.38701 0.003518 0.005062 -0.021087 5.10939 6.92453 11.91910 0.001621 0.009134 -0.011935 11.22688 5.03104 9.38757 -0.002939 0.007248 -0.029090 9.18849 6.92596 11.92084 0.001219 0.002424 -0.014220 3.07517 8.82459 9.38625 0.002538 0.018389 -0.033473 1.03691 10.71729 11.91954 -0.001385 -0.001808 -0.016356 7.14904 8.81819 9.38547 0.000727 0.004383 -0.045230 5.11421 10.71744 11.91973 -0.001273 -0.005839 -0.019257 11.22830 8.81833 9.38559 -0.003040 0.004391 -0.047014 9.18829 10.71349 11.91921 0.002714 0.007894 -0.008233 1.05886 3.13147 8.01590 -0.005596 -0.004758 -0.009183 3.07525 1.23932 13.29951 0.000145 0.000283 -0.033402 5.09121 3.13116 8.01618 0.006471 -0.003421 -0.009193 7.15046 1.24086 13.30249 -0.002071 0.000836 -0.035123 9.18883 3.12013 8.03405 -0.001027 -0.005416 -0.012921 11.22666 1.24081 13.30241 0.001473 0.001309 -0.035790 1.00753 6.93561 8.03762 0.006840 -0.010162 -0.014124 3.07512 5.03428 13.29827 -0.000220 0.000586 -0.030161 5.14357 6.93549 8.03704 -0.005006 -0.010926 -0.013454 7.15080 5.02919 13.29812 0.000852 0.000622 -0.030279 9.18783 6.93174 8.01616 -0.001535 -0.011481 -0.009654 11.22596 5.02932 13.29795 0.000262 0.000853 -0.029880 1.04592 10.71752 8.01266 -0.000516 -0.007857 -0.008785 3.07530 8.81594 13.30123 -0.000361 0.006773 -0.033454 5.10479 10.71781 8.01273 0.000421 -0.008234 -0.008453 7.15063 8.82010 13.29964 0.000167 0.005543 -0.032161 9.18844 10.73428 8.01764 -0.000192 -0.006684 -0.006851 11.22614 8.82017 13.29960 0.000617 0.004515 -0.032167 3.07543 3.13678 10.69042 -0.001187 0.015127 -0.005501 1.03966 1.23898 10.61434 -0.005063 -0.009197 0.021433 7.14956 3.13221 10.69142 -0.002756 0.012155 -0.006799 5.11108 1.23909 10.61428 0.005252 -0.010720 0.022929 11.22736 3.13270 10.69101 0.002681 0.005889 -0.002647 9.18842 1.23832 10.61446 0.000863 -0.006002 0.022369 3.07568 6.92597 10.69108 -0.003395 0.001414 -0.011740 1.03701 5.02944 10.61272 0.003001 -0.010106 0.012430 7.15251 6.92474 10.69159 0.004104 -0.003609 -0.012190 5.11334 5.02943 10.61296 0.002275 -0.010824 0.009491 11.22424 6.92452 10.69116 -0.002191 0.000573 -0.006907 9.18872 5.03107 10.61398 -0.004291 -0.007457 0.008799 3.07554 10.71148 10.69066 -0.001080 0.002382 0.003836 1.03651 8.82301 10.61334 0.002465 -0.003955 0.022842 7.15080 10.71809 10.69113 -0.005950 0.006310 0.001989 5.11413 8.82276 10.61331 0.000313 -0.000451 0.023740 11.22625 10.71774 10.69089 0.005028 0.009665 0.002817 9.18867 8.82237 10.61515 -0.002643 -0.010183 0.012203 ----------------------------------------------------------------------------------- total drift: -0.000579 -0.046095 -0.008328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2448881299 eV energy without entropy= -665.2448881299 energy(sigma->0) = -665.24488813 d Force = 0.1809161E-02[ 0.169E-02, 0.193E-02] d Energy = 0.1439281E-02 0.370E-03 d Force =-0.2644313E+03[-0.264E+03,-0.264E+03] d Ewald =-0.2644313E+03 0.372E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 42 ------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.4388169E-01 (-0.5356305E+00) number of electron 920.0000007 magnetization augmentation part 141.2060625 magnetization free energy = -0.636088666312E+03 energy without entropy= -0.636088666312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6726 total energy-change (2. order) :-0.2424183E-01 (-0.2904852E-01) number of electron 920.0000007 magnetization augmentation part 141.2200824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 1.1224 free energy = -0.636112908144E+03 energy without entropy= -0.636112908144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7959 total energy-change (2. order) :-0.8143514E-02 (-0.8197277E-02) number of electron 920.0000007 magnetization augmentation part 141.2146177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 0.7939 0.5824 free energy = -0.636121051658E+03 energy without entropy= -0.636121051658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7237 total energy-change (2. order) :-0.7183783E-04 (-0.5669238E-03) number of electron 920.0000007 magnetization augmentation part 141.2138788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 0.9733 0.9733 0.6655 free energy = -0.636121123496E+03 energy without entropy= -0.636121123496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6832 total energy-change (2. order) : 0.4506556E-03 (-0.1407044E-03) number of electron 920.0000007 magnetization augmentation part 141.2139218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 1.5298 1.5298 0.9492 0.6214 free energy = -0.636120672840E+03 energy without entropy= -0.636120672840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6287 total energy-change (2. order) : 0.1319368E-04 (-0.1607923E-03) number of electron 920.0000007 magnetization augmentation part 141.2139218 magnetization free energy = -0.636120659647E+03 energy without entropy= -0.636120659647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6349 2 -72.6524 3 -72.6361 4 -72.6505 5 -72.6319 6 -72.6523 7 -72.6319 8 -72.6514 9 -72.6538 10 -72.6382 11 -72.6542 12 -72.6323 13 -72.6525 14 -72.6382 15 -72.6529 16 -72.6394 17 -92.0737 18 -92.0708 19 -92.0740 20 -92.0713 21 -92.0739 22 -92.0752 23 -92.0734 24 -92.0779 25 -92.0803 26 -92.0702 27 -92.0834 28 -92.0717 29 -92.0802 30 -92.0650 31 -92.0833 32 -92.0645 33 -92.0663 34 -92.0767 35 -92.0629 36 -92.0747 37 -92.0667 38 -92.0806 39 -92.0628 40 -92.0826 41 -92.0714 42 -92.0766 43 -92.0729 44 -92.0747 45 -92.0718 46 -92.0730 47 -92.0726 48 -92.0685 49-112.3618 50-112.3662 51-112.3736 52-112.3662 53-112.3738 54-112.3696 55-112.3883 56-112.3699 57-112.3868 58-112.3684 59-112.3821 60-112.3629 61-112.3807 62-112.3662 63-112.3720 64-112.3673 65-112.3703 66-112.3632 67 -95.9055 68 -95.8580 69 -95.9063 70 -95.8542 71 -95.9200 72 -95.8530 73 -95.9293 74 -95.8560 75 -95.9299 76 -95.8566 77 -95.9095 78 -95.8565 79 -95.8947 80 -95.8539 81 -95.8942 82 -95.8546 83 -95.8989 84 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-4.055 -0.000 -0.027 -0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.12563 E6 (eV) : -16.5147 E8 (eV) : -12.6109 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 483571.46244483543.65598************ -0.58525 6.75264 0.39441 Hartree503196.44979503145.05006************ -0.19373 3.39001 0.19653 E(xc) -4068.28954 -4068.97107 -4078.39113 -0.00069 0.01047 0.00063 Local ************************************ 0.75687 -10.10217 -0.58993 n-local 5122.60639 5144.39116 5206.85596 -0.02063 0.28821 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0.000745 7.65090 4.80530 3.09109 0.016675 -0.022098 0.002906 6.12443 1.95743 3.11312 0.006742 0.023236 0.011664 10.71008 4.80529 3.09079 -0.020373 -0.020740 0.023360 9.18052 1.95735 3.11304 -0.003188 0.029752 0.076256 1.53858 10.48890 3.11827 0.000558 -0.030752 0.041211 0.01078 7.64600 3.09843 0.016839 -0.059759 0.036111 4.59625 10.48870 3.11838 -0.001052 -0.026886 0.035560 3.06776 7.64934 3.09151 -0.009356 -0.083647 0.062574 7.65283 10.48613 3.11518 -0.003919 -0.008612 0.023679 6.12396 7.64579 3.09846 -0.021191 -0.059606 0.041547 10.70818 10.48615 3.11511 -0.001880 -0.008759 0.023741 9.18067 7.64334 3.10317 -0.006243 -0.053003 0.014831 1.53665 0.98671 1.53997 0.018586 0.002103 0.049119 0.01086 3.82983 1.53203 0.014511 -0.072016 -0.075474 1.54079 0.99406 4.68717 -0.007700 -0.012511 0.005697 0.00547 3.84329 4.66706 0.006994 -0.020789 0.069850 4.59848 0.98673 1.54065 -0.024151 -0.000059 0.041874 3.06674 3.83165 1.53425 0.011961 -0.100257 -0.090856 4.59409 0.99433 4.68782 0.006895 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-0.007507 0.012092 7.15088 10.71796 10.68728 -0.008043 0.009498 -0.000888 5.11392 8.82316 10.61003 0.000897 -0.003041 0.013511 11.22620 10.71754 10.68698 0.006701 0.014047 0.000502 9.18878 8.82294 10.61262 -0.003803 -0.015048 -0.001640 ----------------------------------------------------------------------------------- total drift: -0.001318 -0.092692 -0.007303 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2462871748 eV energy without entropy= -665.2462871748 energy(sigma->0) = -665.24628717 d Force = 0.2876139E-02[ 0.238E-02, 0.337E-02] d Energy = 0.1399045E-02 0.148E-02 d Force =-0.5292484E+03[-0.530E+03,-0.529E+03] d Ewald =-0.5292484E+03 0.130E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 43 ------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.1585645E+00 (-0.2142308E+01) number of electron 920.0000010 magnetization augmentation part 141.1827777 magnetization free energy = -0.635962108338E+03 energy without entropy= -0.635962108338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6719 total energy-change (2. order) :-0.9721177E-01 (-0.1165581E+00) number of electron 920.0000010 magnetization augmentation part 141.2345269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1223 1.1223 free energy = -0.636059320110E+03 energy without entropy= -0.636059320110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7925 total energy-change (2. order) :-0.3296280E-01 (-0.3327719E-01) number of electron 920.0000010 magnetization augmentation part 141.2173053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6894 0.7832 0.5957 free energy = -0.636092282906E+03 energy without entropy= -0.636092282906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7219 total energy-change (2. order) :-0.3237189E-03 (-0.2295271E-02) number of electron 920.0000010 magnetization augmentation part 141.2144654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 0.9779 0.9779 0.6741 free energy = -0.636092606625E+03 energy without entropy= -0.636092606625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6853 total energy-change (2. order) : 0.1798406E-02 (-0.5827373E-03) number of electron 920.0000010 magnetization augmentation part 141.2144535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 1.5277 1.5277 0.9376 0.6330 free energy = -0.636090808218E+03 energy without entropy= -0.636090808218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6214 total energy-change (2. order) : 0.7050551E-04 (-0.6441615E-03) number of electron 920.0000010 magnetization augmentation part 141.2144535 magnetization free energy = -0.636090737713E+03 energy without entropy= -0.636090737713E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6377 2 -72.6597 3 -72.6396 4 -72.6578 5 -72.6352 6 -72.6595 7 -72.6351 8 -72.6568 9 -72.6607 10 -72.6428 11 -72.6612 12 -72.6349 13 -72.6591 14 -72.6427 15 -72.6598 16 -72.6443 17 -92.0783 18 -92.0779 19 -92.0813 20 -92.0768 21 -92.0785 22 -92.0838 23 -92.0805 24 -92.0833 25 -92.0857 26 -92.0770 27 -92.0910 28 -92.0773 29 -92.0858 30 -92.0697 31 -92.0909 32 -92.0712 33 -92.0722 34 -92.0826 35 -92.0680 36 -92.0804 37 -92.0728 38 -92.0883 39 -92.0678 40 -92.0880 41 -92.0799 42 -92.0824 43 -92.0772 44 -92.0810 45 -92.0805 46 -92.0770 47 -92.0770 48 -92.0755 49-112.3673 50-112.3653 51-112.3828 52-112.3651 53-112.3829 54-112.3667 55-112.3995 56-112.3675 57-112.3983 58-112.3654 59-112.3910 60-112.3602 61-112.3913 62-112.3664 63-112.3797 64-112.3679 65-112.3767 66-112.3607 67 -95.9113 68 -95.8468 69 -95.9122 70 -95.8399 71 -95.9271 72 -95.8379 73 -95.9403 74 -95.8451 75 -95.9410 76 -95.8474 77 -95.9177 78 -95.8469 79 -95.8995 80 -95.8407 81 -95.8985 82 -95.8431 83 -95.9036 84 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-4.079 -0.001 -0.035 -0.050 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.15240 E6 (eV) : -16.5303 E8 (eV) : -12.6221 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 484615.37296484608.02561************ -0.88860 4.67880 0.68274 Hartree504239.71830504197.56979************ -0.29449 2.01538 0.33853 E(xc) -4068.33879 -4068.99046 -4078.37815 -0.00103 0.00004 0.00105 Local ************************************ 1.14940 -6.62385 -1.01938 n-local 5122.31864 5144.64420 5206.91719 -0.03131 0.56154 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0.004705 -0.014456 -0.009301 7.15103 10.71772 10.67958 -0.012237 0.015945 -0.006571 5.11348 8.82397 10.60345 0.001952 -0.008032 -0.006826 11.22610 10.71713 10.67915 0.010036 0.022908 -0.004019 9.18901 8.82409 10.60757 -0.006089 -0.024671 -0.029128 ----------------------------------------------------------------------------------- total drift: -0.002677 -0.193384 -0.006955 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2431394009 eV energy without entropy= -665.2431394009 energy(sigma->0) = -665.24313940 d Force = 0.2624860E-02[ 0.490E-03, 0.476E-02] d Energy =-0.3147774E-02 0.577E-02 d Force =-0.1060040E+04[-0.106E+04,-0.106E+04] d Ewald =-0.1060040E+04 0.239E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 44 ------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5776 total energy-change (2. order) : 0.8004103E-02 (-0.9123000E-01) number of electron 920.0000010 magnetization augmentation part 141.2143437 magnetization free energy = -0.636082804116E+03 energy without entropy= -0.636082804116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6808 total energy-change (2. order) :-0.3694690E-02 (-0.5446677E-02) number of electron 920.0000010 magnetization augmentation part 141.2129550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1456 1.1456 free energy = -0.636086498805E+03 energy without entropy= -0.636086498805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7889 total energy-change (2. order) :-0.1542621E-02 (-0.1589227E-02) number of electron 920.0000010 magnetization augmentation part 141.2127755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 0.7667 0.7667 free energy = -0.636088041426E+03 energy without entropy= -0.636088041426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6930 total energy-change (2. order) : 0.2001123E-04 (-0.9463607E-04) number of electron 920.0000010 magnetization augmentation part 141.2128779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 1.1509 1.1509 0.6494 free energy = -0.636088021415E+03 energy without entropy= -0.636088021415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6712 total energy-change (2. order) : 0.6366227E-04 (-0.3334253E-04) number of electron 920.0000010 magnetization augmentation part 141.2129720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1454 1.5060 1.5060 0.8958 0.6741 free energy = -0.636087957753E+03 energy without entropy= -0.636087957753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6958 total energy-change (2. order) :-0.1986114E-04 (-0.1864385E-04) number of electron 920.0000010 magnetization augmentation part 141.2129720 magnetization free energy = -0.636087977614E+03 energy without entropy= -0.636087977614E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-4.075 -0.001 -0.036 -0.049 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.15756 E6 (eV) : -16.5334 E8 (eV) : -12.6242 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 484829.66912484823.24633************ -0.75698 3.39371 0.68289 Hartree504461.34086504419.87480************ -0.25061 1.24467 0.33667 E(xc) -4068.32397 -4068.97364 -4078.34928 -0.00088 -0.00438 0.00106 Local ************************************ 0.97885 -4.58112 -1.01726 n-local 5122.33321 5144.66112 5206.92682 -0.02647 0.59924 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-.789E+00 -.912E+03 -.491E+00 0.836E+00 0.916E+03 -.107E-01 -.323E-01 -.346E+01 0.266E-03 -.149E-02 -.124E-02 0.632E+00 0.385E+00 -.832E+03 -.729E+00 -.405E+00 0.828E+03 0.990E-01 0.836E-02 0.336E+01 0.610E-04 0.367E-03 -.166E-02 -.300E+00 -.115E+01 -.912E+03 0.289E+00 0.122E+01 0.916E+03 0.211E-01 -.495E-01 -.347E+01 -.205E-03 -.151E-02 -.130E-02 0.986E-01 0.110E+01 -.832E+03 -.969E-01 -.120E+01 0.828E+03 -.795E-02 0.689E-01 0.350E+01 0.160E-04 0.626E-03 -.250E-02 ----------------------------------------------------------------------------------------------- -.708E-01 0.446E+01 0.397E+00 0.156E-12 0.765E-12 0.180E-10 0.726E-01 -.443E+01 -.843E+00 -.111E-02 -.388E-01 0.460E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54054 4.79765 3.10833 -0.021303 0.035290 0.026911 0.00984 1.95743 3.12298 0.002229 0.020623 -0.050383 4.59476 4.79793 3.10834 0.003779 0.023397 0.022721 3.06735 1.95625 3.11880 0.000403 0.042963 -0.021249 7.65074 4.80709 3.10236 0.007832 -0.052712 -0.037469 6.12515 1.95787 3.12274 -0.004020 0.009704 -0.041799 10.71050 4.80731 3.10227 -0.020265 -0.055993 -0.018107 9.18049 1.95778 3.12426 -0.001389 0.025754 -0.009346 1.53839 10.49031 3.12652 0.003006 -0.058624 0.032399 0.01108 7.64719 3.10964 0.009779 -0.089899 0.012566 4.59660 10.49002 3.12689 -0.008050 -0.054140 0.016683 3.06786 7.65163 3.10184 -0.009958 -0.135297 0.023674 7.65298 10.48595 3.12388 -0.003840 -0.021188 -0.040096 6.12362 7.64694 3.10973 -0.016886 -0.093418 0.017193 10.70798 10.48616 3.12348 -0.000464 -0.025458 -0.029813 9.18076 7.64385 3.11445 -0.007724 -0.075763 0.008622 1.53532 0.98704 1.54543 0.023733 0.010373 0.088687 0.01102 3.83331 1.54351 0.013680 -0.100115 -0.086222 1.54110 0.99453 4.69539 -0.010022 -0.016263 0.001754 0.00491 3.84233 4.67676 0.004741 -0.020107 0.091152 4.59993 0.98691 1.54651 -0.029076 0.008360 0.077684 3.06648 3.83570 1.54666 0.016087 -0.143044 -0.121329 4.59384 0.99498 4.69628 0.010282 -0.018139 -0.009978 3.06650 3.83686 4.68766 0.016842 -0.020457 0.029377 7.65812 0.99105 1.55135 -0.069134 -0.041848 0.041072 6.12393 3.83130 1.54212 -0.014902 -0.071167 -0.065214 7.65188 0.99031 4.69873 -0.005300 -0.001256 0.030287 6.13098 3.84276 4.67640 -0.018393 -0.023909 0.093645 10.70260 0.99146 1.55197 0.073392 -0.044947 0.030501 9.18015 3.82559 1.53712 0.006559 0.021606 -0.012067 10.70881 0.99055 4.69959 0.008061 -0.004522 0.018205 9.18050 3.85070 4.65859 0.001713 -0.072155 0.233949 1.54221 6.67205 1.53714 -0.055420 0.050818 -0.062282 0.01433 9.51891 1.54880 -0.037089 0.096151 0.004187 1.54709 6.67057 4.65425 -0.031980 0.034771 0.237817 0.00864 9.50927 4.69253 0.000933 0.032942 0.018055 4.59255 6.67263 1.53720 0.062315 0.041099 -0.063811 3.06639 9.51953 1.55453 0.016857 0.168945 -0.092219 4.58694 6.67059 4.65662 0.042467 0.032540 0.206907 3.06786 9.50955 4.69660 -0.006300 0.065022 0.011000 7.65008 6.67708 1.54463 0.036158 0.063959 -0.135698 6.12141 9.51895 1.54893 0.022304 0.093842 0.004367 7.64825 6.66804 4.68051 -0.014839 0.081348 0.057943 6.12610 9.50851 4.69191 0.001315 0.036737 0.029840 10.71197 6.67631 1.54418 -0.047618 0.074591 -0.131880 9.17978 9.51698 1.54445 0.010167 0.060879 0.060927 10.71143 6.66829 4.68035 0.034834 0.078298 0.061418 9.18024 9.50531 4.68656 0.004953 0.037053 0.041085 3.07526 1.24289 9.37579 0.000659 -0.002013 -0.068842 1.03559 3.13555 11.90710 0.002920 0.003975 0.024765 7.15284 1.24226 9.37320 0.001650 -0.012144 -0.033244 5.11559 3.13567 11.90714 -0.004039 0.005283 0.023590 11.22393 1.24265 9.37287 -0.001191 -0.017823 -0.028942 9.18833 3.13813 11.90620 0.000818 -0.009759 0.026210 3.07542 5.03180 9.37004 0.000177 -0.045471 0.030102 1.04012 6.92611 11.90537 -0.002310 0.009811 0.027102 7.15021 5.03574 9.36893 0.006238 -0.000674 0.032721 5.11076 6.92607 11.90514 -0.000537 0.014032 0.027628 11.22704 5.03508 9.37021 -0.006321 0.003924 0.017504 9.18823 6.92736 11.90787 0.003187 0.000803 0.022517 3.07454 8.82696 9.36886 0.005977 0.027295 0.011086 1.03739 10.71802 11.90732 -0.003118 -0.002271 0.025385 7.14913 8.82388 9.37294 0.000301 -0.005281 -0.024794 5.11383 10.71849 11.90748 -0.002695 -0.009667 0.020237 11.22811 8.82374 9.37329 -0.004772 -0.004661 -0.028283 9.18801 10.71546 11.90585 0.006074 0.017618 0.042263 1.05169 3.12284 8.00059 0.005324 0.004089 0.014996 3.07490 1.24008 13.29348 0.000930 -0.001590 -0.054053 5.09837 3.12250 8.00064 -0.003497 0.006409 0.015656 7.15042 1.24179 13.29701 -0.003907 -0.001623 -0.058833 9.18878 3.11709 8.01288 -0.002003 -0.012132 0.028034 11.22615 1.24171 13.29700 0.004077 -0.000695 -0.060387 1.01368 6.92014 8.01969 -0.001393 0.015197 0.018132 3.07548 5.03695 13.29211 -0.001078 -0.006042 -0.045564 5.13684 6.92016 8.01879 0.006327 0.013541 0.020352 7.15203 5.03008 13.29195 -0.001595 -0.000750 -0.045843 9.18808 6.91677 8.00203 -0.003616 0.009934 0.010106 11.22531 5.02989 13.29162 0.002383 0.000266 -0.044783 1.04460 10.70568 7.99737 0.002719 0.008921 0.014735 3.07503 8.81910 13.29622 -0.000064 0.004722 -0.056027 5.10559 10.70580 7.99711 -0.001482 0.008572 0.016059 7.15177 8.82380 13.29408 -0.002418 0.000279 -0.052034 9.18844 10.71236 8.00313 -0.000630 0.036047 0.016787 11.22533 8.82389 13.29413 0.003215 -0.001519 -0.052412 3.07581 3.13836 10.67900 -0.004048 0.023302 -0.025492 1.03963 1.24167 10.60582 -0.008587 -0.023270 -0.019620 7.14984 3.13265 10.67875 -0.005216 0.025072 -0.029837 5.11081 1.24180 10.60563 0.011487 -0.025793 -0.017087 11.22719 3.13342 10.67812 0.004476 0.013553 -0.021482 9.18831 1.24094 10.60319 0.001533 -0.015349 -0.017412 3.07599 6.92613 10.67861 -0.006974 0.006327 -0.040459 1.03725 5.03206 10.60230 0.003962 -0.020699 -0.030110 7.15203 6.92518 10.68029 0.006696 -0.003047 -0.040218 5.11287 5.03213 10.60253 0.006847 -0.021460 -0.034725 11.22467 6.92449 10.67972 -0.002731 0.005213 -0.030281 9.18910 5.03323 10.60388 -0.008885 -0.019644 -0.037789 3.07569 10.71048 10.67764 -0.003459 0.012004 -0.008063 1.03684 8.82436 10.60246 0.004386 -0.016698 -0.015045 7.15099 10.71777 10.67797 -0.012158 0.013765 -0.010644 5.11340 8.82409 10.60207 0.002175 -0.010557 -0.012569 11.22614 10.71719 10.67754 0.009891 0.020555 -0.007982 9.18902 8.82417 10.60636 -0.006159 -0.026515 -0.034778 ----------------------------------------------------------------------------------- total drift: 0.000694 -0.010489 0.014038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2455367891 eV energy without entropy= -665.2455367891 energy(sigma->0) = -665.24553679 d Force = 0.3315699E-02[ 0.244E-02, 0.419E-02] d Energy = 0.2397388E-02 0.918E-03 d Force =-0.2173475E+03[-0.217E+03,-0.217E+03] d Ewald =-0.2173475E+03-0.449E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002397 1 .order -0.003316 -0.004194 -0.002437 (g-gl).g = 0.211E-01 g.g = 0.312E-01 gl.gl = 0.106E-01 g(Force) = 0.312E-01 g(Stress)= 0.000E+00 ortho = 0.384E-03 gamma = 1.98742 trial = 0.13103 opt step = 0.31283 (harmonic = 0.31283) maximal distance =0.00567996 next E = -665.248146 (d E = -0.00501) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 45 ------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6064 total energy-change (2. order) : 0.1492626E-01 (-0.1796383E+00) number of electron 920.0000009 magnetization augmentation part 141.2122502 magnetization free energy = -0.636073031497E+03 energy without entropy= -0.636073031497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6733 total energy-change (2. order) :-0.8188616E-02 (-0.9799230E-02) number of electron 920.0000009 magnetization augmentation part 141.2136728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 1.1130 free energy = -0.636081220113E+03 energy without entropy= -0.636081220113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7969 total energy-change (2. order) :-0.2719939E-02 (-0.2742239E-02) number of electron 920.0000009 magnetization augmentation part 141.2126257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 0.7661 0.5833 free energy = -0.636083940053E+03 energy without entropy= -0.636083940053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7223 total energy-change (2. order) :-0.8215022E-05 (-0.1877962E-03) number of electron 920.0000009 magnetization augmentation part 141.2122816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 0.9562 0.9562 0.6237 free energy = -0.636083948268E+03 energy without entropy= -0.636083948268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6768 total energy-change (2. order) : 0.1656490E-03 (-0.4570703E-04) number of electron 920.0000009 magnetization augmentation part 141.2124136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 1.5172 1.5172 0.9213 0.6008 free energy = -0.636083782619E+03 energy without entropy= -0.636083782619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6267 total energy-change (2. order) : 0.7634590E-05 (-0.6045562E-04) number of electron 920.0000009 magnetization augmentation part 141.2124136 magnetization free energy = -0.636083774984E+03 energy without entropy= -0.636083774984E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6409 2 -72.6620 3 -72.6427 4 -72.6603 5 -72.6382 6 -72.6618 7 -72.6380 8 -72.6597 9 -72.6636 10 -72.6450 11 -72.6639 12 -72.6377 13 -72.6617 14 -72.6449 15 -72.6624 16 -72.6469 17 -92.0791 18 -92.0787 19 -92.0840 20 -92.0798 21 -92.0792 22 -92.0847 23 -92.0831 24 -92.0865 25 -92.0862 26 -92.0779 27 -92.0943 28 -92.0801 29 -92.0864 30 -92.0705 31 -92.0941 32 -92.0743 33 -92.0733 34 -92.0834 35 -92.0721 36 -92.0837 37 -92.0737 38 -92.0891 39 -92.0719 40 -92.0913 41 -92.0817 42 -92.0831 43 -92.0805 44 -92.0844 45 -92.0823 46 -92.0778 47 -92.0804 48 -92.0788 49-112.3729 50-112.3653 51-112.3881 52-112.3652 53-112.3880 54-112.3658 55-112.4025 56-112.3670 57-112.4016 58-112.3650 59-112.3946 60-112.3601 61-112.3962 62-112.3666 63-112.3846 64-112.3680 65-112.3816 66-112.3608 67 -95.9172 68 -95.8465 69 -95.9179 70 -95.8387 71 -95.9327 72 -95.8368 73 -95.9474 74 -95.8461 75 -95.9479 76 -95.8490 77 -95.9247 78 -95.8485 79 -95.9063 80 -95.8406 81 -95.9052 82 -95.8439 83 -95.9106 84 -95.8426 85 -76.3910 86 -76.3901 87 -76.3926 88 -76.3907 89 -76.3924 90 -76.3910 91 -76.3920 92 -76.3953 93 -76.3927 94 -76.3950 95 -76.3897 96 -76.3886 97 -76.3943 98 -76.3930 99 -76.3957 100 -76.3887 101 -76.3911 102 -76.3869 E-fermi : -0.1765 XC(G=0): -4.7980 alpha+bet : -5.0783 Fermi energy: -0.1765028248 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6188 2.00000 2 -74.6118 2.00000 3 -74.6106 2.00000 4 -74.6099 2.00000 5 -74.6057 2.00000 6 -74.6045 2.00000 7 -74.6008 2.00000 8 -74.5995 2.00000 9 -74.5992 2.00000 10 -74.5930 2.00000 11 -74.5920 2.00000 12 -74.5895 2.00000 13 -74.5859 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2.00000 64 -38.6163 2.00000 65 -24.3900 2.00000 66 -24.3783 2.00000 67 -24.3780 2.00000 68 -24.3766 2.00000 69 -24.3760 2.00000 70 -24.3721 2.00000 71 -24.3717 2.00000 72 -24.3576 2.00000 73 -24.3569 2.00000 74 -24.3395 2.00000 75 -24.3392 2.00000 76 -24.3368 2.00000 77 -24.3361 2.00000 78 -24.2820 2.00000 79 -24.2789 2.00000 80 -24.2649 2.00000 81 -24.2648 2.00000 82 -24.2292 2.00000 83 -24.2274 2.00000 84 -24.2233 2.00000 85 -24.2211 2.00000 86 -24.2202 2.00000 87 -24.2187 2.00000 88 -24.2182 2.00000 89 -24.2156 2.00000 90 -24.2151 2.00000 91 -24.2141 2.00000 92 -24.2135 2.00000 93 -24.2124 2.00000 94 -24.2101 2.00000 95 -24.2086 2.00000 96 -24.2081 2.00000 97 -24.2071 2.00000 98 -24.2050 2.00000 99 -24.2036 2.00000 100 -24.2003 2.00000 101 -24.1979 2.00000 102 -24.1971 2.00000 103 -24.1970 2.00000 104 -24.1951 2.00000 105 -24.1943 2.00000 106 -24.1923 2.00000 107 -24.1912 2.00000 108 -24.1893 2.00000 109 -24.1884 2.00000 110 -24.1865 2.00000 111 -24.1850 2.00000 112 -24.1838 2.00000 113 -24.1830 2.00000 114 -24.1820 2.00000 115 -24.1785 2.00000 116 -24.1783 2.00000 117 -24.1763 2.00000 118 -24.1722 2.00000 119 -24.1700 2.00000 120 -24.1691 2.00000 121 -24.1686 2.00000 122 -24.1680 2.00000 123 -24.1670 2.00000 124 -24.1665 2.00000 125 -24.1658 2.00000 126 -24.1656 2.00000 127 -24.1642 2.00000 128 -24.1641 2.00000 129 -24.1634 2.00000 130 -24.1576 2.00000 131 -24.1558 2.00000 132 -24.1545 2.00000 133 -24.1542 2.00000 134 -24.1540 2.00000 135 -24.1539 2.00000 136 -24.1530 2.00000 137 -24.1526 2.00000 138 -24.1525 2.00000 139 -24.1521 2.00000 140 -24.1514 2.00000 141 -24.1505 2.00000 142 -24.1500 2.00000 143 -24.1495 2.00000 144 -24.1487 2.00000 145 -24.1480 2.00000 146 -24.1479 2.00000 147 -24.1461 2.00000 148 -24.1454 2.00000 149 -24.1433 2.00000 150 -24.1408 2.00000 151 -24.1394 2.00000 152 -24.1357 2.00000 153 -24.1340 2.00000 154 -24.1304 2.00000 155 -20.5876 2.00000 156 -19.9786 2.00000 157 -19.9780 2.00000 158 -19.8732 2.00000 159 -19.8718 2.00000 160 -19.4440 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2.00000 307 -4.9413 2.00000 308 -4.9377 2.00000 309 -4.8234 2.00000 310 -4.8231 2.00000 311 -4.8037 2.00000 312 -4.8032 2.00000 313 -4.7295 2.00000 314 -4.7293 2.00000 315 -4.7270 2.00000 316 -4.7193 2.00000 317 -4.6769 2.00000 318 -4.6744 2.00000 319 -4.6360 2.00000 320 -4.6348 2.00000 321 -4.5625 2.00000 322 -4.5562 2.00000 323 -4.5472 2.00000 324 -4.5455 2.00000 325 -4.5126 2.00000 326 -4.5084 2.00000 327 -4.3109 2.00000 328 -4.3085 2.00000 329 -4.2917 2.00000 330 -4.2909 2.00000 331 -4.2718 2.00000 332 -4.2698 2.00000 333 -4.2683 2.00000 334 -4.2665 2.00000 335 -4.2168 2.00000 336 -4.2125 2.00000 337 -4.1673 2.00000 338 -4.1620 2.00000 339 -4.1589 2.00000 340 -4.1558 2.00000 341 -4.0805 2.00000 342 -4.0796 2.00000 343 -4.0533 2.00000 344 -4.0218 2.00000 345 -3.8794 2.00000 346 -3.8714 2.00000 347 -3.8709 2.00000 348 -3.8617 2.00000 349 -3.7850 2.00000 350 -3.7816 2.00000 351 -3.7101 2.00000 352 -3.6715 2.00000 353 -3.6638 2.00000 354 -3.6572 2.00000 355 -3.6541 2.00000 356 -3.6537 2.00000 357 -3.6533 2.00000 358 -3.6514 2.00000 359 -3.6430 2.00000 360 -3.6359 2.00000 361 -3.6352 2.00000 362 -3.6150 2.00000 363 -3.6144 2.00000 364 -3.6007 2.00000 365 -3.6007 2.00000 366 -3.5269 2.00000 367 -3.5087 2.00000 368 -3.4983 2.00000 369 -3.4977 2.00000 370 -3.4899 2.00000 371 -3.4891 2.00000 372 -3.4817 2.00000 373 -3.4571 2.00000 374 -3.4128 2.00000 375 -3.3652 2.00000 376 -3.3396 2.00000 377 -3.3242 2.00000 378 -3.3227 2.00000 379 -3.3218 2.00000 380 -3.2974 2.00000 381 -3.1845 2.00000 382 -3.1834 2.00000 383 -3.1676 2.00000 384 -3.1663 2.00000 385 -3.1646 2.00000 386 -3.1643 2.00000 387 -3.1626 2.00000 388 -3.1604 2.00000 389 -3.1237 2.00000 390 -3.1171 2.00000 391 -3.1154 2.00000 392 -3.1111 2.00000 393 -3.0759 2.00000 394 -3.0754 2.00000 395 -3.0706 2.00000 396 -3.0675 2.00000 397 -3.0574 2.00000 398 -3.0532 2.00000 399 -3.0333 2.00000 400 -3.0329 2.00000 401 -3.0150 2.00000 402 -3.0106 2.00000 403 -3.0059 2.00000 404 -3.0018 2.00000 405 -2.9970 2.00000 406 -2.9953 2.00000 407 -2.9832 2.00000 408 -2.9823 2.00000 409 -2.9674 2.00000 410 -2.9187 2.00000 411 -2.9118 2.00000 412 -2.8917 2.00000 413 -2.8706 2.00000 414 -2.8537 2.00000 415 -2.8176 2.00000 416 -2.8134 2.00000 417 -2.7487 2.00000 418 -2.7096 2.00000 419 -2.6636 2.00000 420 -2.6621 2.00000 421 -2.6526 2.00000 422 -2.6315 2.00000 423 -2.6237 2.00000 424 -2.5874 2.00000 425 -2.5763 2.00000 426 -2.4811 2.00000 427 -2.4792 2.00000 428 -2.4124 2.00000 429 -2.4102 2.00000 430 -2.4075 2.00000 431 -2.3338 2.00000 432 -2.3315 2.00000 433 -2.2360 2.00000 434 -2.2295 2.00000 435 -2.2281 2.00000 436 -2.2241 2.00000 437 -2.1900 2.00000 438 -2.1889 2.00000 439 -2.1044 2.00000 440 -2.1036 2.00000 441 -1.9045 2.00000 442 -1.8165 2.00000 443 -1.8140 2.00000 444 -1.7898 2.00000 445 -1.6666 2.00000 446 -1.6648 2.00000 447 -1.4316 2.00000 448 -1.4247 2.00000 449 -1.4216 2.00000 450 -1.4120 2.00000 451 -1.3787 2.00000 452 -1.3779 2.00000 453 -1.3748 2.00000 454 -1.3741 2.00000 455 -1.3650 2.00000 456 -1.1740 2.00000 457 -1.1735 2.00000 458 -0.7768 2.00000 459 -0.7749 2.00000 460 -0.6844 2.00000 461 0.2076 0.00000 462 0.6675 0.00000 463 1.1966 0.00000 464 1.2007 0.00000 465 1.2109 0.00000 466 1.2133 0.00000 467 1.4182 0.00000 468 1.4186 0.00000 469 1.4822 0.00000 470 1.4858 0.00000 471 1.5528 0.00000 472 1.5551 0.00000 473 1.5581 0.00000 474 1.5585 0.00000 475 1.5654 0.00000 476 1.5671 0.00000 477 1.8321 0.00000 478 1.8349 0.00000 479 1.8794 0.00000 480 1.8798 0.00000 481 2.0087 0.00000 482 2.0112 0.00000 483 2.0440 0.00000 484 2.0480 0.00000 485 2.0552 0.00000 486 2.0794 0.00000 487 2.0806 0.00000 488 2.0889 0.00000 489 2.0910 0.00000 490 2.0924 0.00000 491 2.0944 0.00000 492 2.0988 0.00000 493 2.1007 0.00000 494 2.1078 0.00000 495 2.2009 0.00000 496 2.2013 0.00000 497 2.2613 0.00000 498 2.2665 0.00000 499 2.2777 0.00000 500 2.3187 0.00000 501 2.3206 0.00000 502 2.3498 0.00000 503 2.3518 0.00000 504 2.3878 0.00000 505 2.3931 0.00000 506 2.3949 0.00000 507 2.3954 0.00000 508 2.3970 0.00000 509 2.4103 0.00000 510 2.5002 0.00000 511 2.5122 0.00000 512 2.5454 0.00000 513 2.5570 0.00000 514 2.6337 0.00000 515 2.6519 0.00000 516 2.6541 0.00000 517 2.6739 0.00000 518 2.6801 0.00000 519 2.6842 0.00000 520 2.6912 0.00000 521 2.6941 0.00000 522 2.6965 0.00000 523 2.7112 0.00000 524 2.7128 0.00000 525 2.8177 0.00000 526 2.8213 0.00000 527 2.8233 0.00000 528 2.8240 0.00000 529 2.8335 0.00000 530 2.8418 0.00000 531 2.8441 0.00000 532 2.8617 0.00000 533 2.8807 0.00000 534 2.9455 0.00000 535 2.9467 0.00000 536 2.9619 0.00000 537 2.9644 0.00000 538 3.1344 0.00000 539 3.1347 0.00000 540 3.1497 0.00000 541 3.2197 0.00000 542 3.2290 0.00000 543 3.2338 0.00000 544 3.2409 0.00000 545 3.2423 0.00000 546 3.2543 0.00000 547 3.3345 0.00000 548 3.3406 0.00000 549 3.3531 0.00000 550 3.3541 0.00000 551 3.6162 0.00000 552 3.6180 0.00000 553 3.6597 0.00000 554 3.6613 0.00000 555 3.6634 0.00000 556 3.6991 0.00000 557 3.7022 0.00000 558 3.7985 0.00000 559 3.8052 0.00000 560 3.8088 0.00000 k-point 2 : 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.16474 E6 (eV) : -16.5376 E8 (eV) : -12.6271 % E8 : 43.30 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 485127.17827485121.99687************ -0.57438 1.61110 0.68295 Hartree504761.21028504720.67260************ -0.18963 0.18604 0.33460 E(xc) -4068.28351 -4068.93114 -4078.28724 -0.00067 -0.00956 0.00104 Local ************************************ 0.74202 -1.72641 -1.01512 n-local 5122.21629 5144.55861 5206.80135 -0.02003 0.64374 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0.025961 0.017188 1.03745 10.71812 11.90550 -0.003262 -0.001255 0.026416 7.14916 8.82479 9.37064 0.000590 -0.006744 -0.020412 5.11375 10.71859 11.90561 -0.002460 -0.008310 0.021526 11.22804 8.82461 9.37101 -0.004941 -0.006028 -0.023712 9.18801 10.71592 11.90398 0.006028 0.018047 0.042747 1.05044 3.12135 7.99790 0.004612 0.002046 0.011407 3.07484 1.24021 13.29198 0.000819 -0.001116 -0.060387 5.09963 3.12103 7.99792 -0.002820 0.004282 0.012132 7.15039 1.24196 13.29557 -0.003715 -0.001277 -0.065137 9.18876 3.11650 8.00923 -0.001999 -0.014388 0.025752 11.22608 1.24187 13.29557 0.003815 -0.000402 -0.066633 1.01478 6.91750 8.01656 -0.001216 0.014513 0.016002 3.07553 5.03739 13.29064 -0.000946 -0.005510 -0.051176 5.13568 6.91753 8.01561 0.006041 0.012930 0.018332 7.15224 5.03024 13.29048 -0.001482 -0.000248 -0.051565 9.18810 6.91419 7.99953 -0.003543 0.008991 0.006203 11.22521 5.03001 13.29013 0.002353 0.000677 -0.050495 1.04438 10.70364 7.99469 0.002900 0.007888 0.010802 3.07498 8.81972 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-0.017198 -0.018577 7.15093 10.71785 10.67574 -0.011940 0.013656 -0.011322 5.11330 8.82425 10.60015 0.002659 -0.011457 -0.016020 11.22620 10.71728 10.67529 0.009640 0.020271 -0.008436 9.18903 8.82428 10.60467 -0.006206 -0.026500 -0.038565 ----------------------------------------------------------------------------------- total drift: 0.000707 -0.041404 -0.010654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2485128284 eV energy without entropy= -665.2485128284 energy(sigma->0) = -665.24851283 d Force = 0.3428265E-02[ 0.347E-02, 0.338E-02] d Energy = 0.2976039E-02 0.452E-03 d Force =-0.3017359E+03[-0.302E+03,-0.302E+03] d Ewald =-0.3017359E+03-0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 46 ------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5712 total energy-change (2. order) : 0.5265751E-01 (-0.7164843E+00) number of electron 920.0000006 magnetization augmentation part 141.2062267 magnetization free energy = -0.636031125109E+03 energy without entropy= -0.636031125109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6731 total energy-change (2. order) :-0.3254775E-01 (-0.3911809E-01) number of electron 920.0000006 magnetization augmentation part 141.2173491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 1.1173 free energy = -0.636063672855E+03 energy without entropy= -0.636063672855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7936 total energy-change (2. order) :-0.1088627E-01 (-0.1097563E-01) number of electron 920.0000006 magnetization augmentation part 141.2125923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6769 0.7954 0.5584 free energy = -0.636074559130E+03 energy without entropy= -0.636074559130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7185 total energy-change (2. order) :-0.5537187E-04 (-0.7486094E-03) number of electron 920.0000006 magnetization augmentation part 141.2113552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8515 0.9616 0.9616 0.6311 free energy = -0.636074614502E+03 energy without entropy= -0.636074614502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6796 total energy-change (2. order) : 0.6675577E-03 (-0.1885395E-03) number of electron 920.0000006 magnetization augmentation part 141.2115836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.5101 1.5101 0.9209 0.5992 free energy = -0.636073946944E+03 energy without entropy= -0.636073946944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6297 total energy-change (2. order) : 0.4479743E-04 (-0.2317110E-03) number of electron 920.0000006 magnetization augmentation part 141.2115836 magnetization free energy = -0.636073902147E+03 energy without entropy= -0.636073902147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.000 -0.040 -0.049 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.17917 E6 (eV) : -16.5462 E8 (eV) : -12.6330 % E8 : 43.29 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 485722.76472485719.92093************ -0.20934 -1.95237 0.68277 Hartree505359.53441505320.76401************ -0.06754 -1.91939 0.33055 E(xc) -4068.20233 -4068.84614 -4078.16180 -0.00023 -0.01993 0.00101 Local ************************************ 0.26844 3.96407 -1.01049 n-local 5121.97630 5144.34821 5206.54337 -0.00720 0.73282 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0.461E+00 -.150E+01 -.913E+03 -.463E+00 0.165E+01 0.917E+03 -.105E-01 -.128E+00 -.348E+01 0.716E-03 -.399E-02 0.520E-02 0.701E+00 0.458E+00 -.833E+03 -.815E+00 -.465E+00 0.830E+03 0.117E+00 -.784E-02 0.336E+01 0.779E-03 0.725E-03 0.336E-02 -.277E+00 -.182E+01 -.913E+03 0.267E+00 0.199E+01 0.917E+03 0.196E-01 -.140E+00 -.349E+01 -.567E-03 -.399E-02 0.520E-02 0.123E+00 0.114E+01 -.834E+03 -.125E+00 -.122E+01 0.830E+03 -.483E-02 0.494E-01 0.347E+01 0.268E-04 0.116E-02 0.198E-03 ----------------------------------------------------------------------------------------------- -.422E-01 0.437E+01 -.245E-02 -.121E-12 0.284E-12 -.124E-10 0.470E-01 -.436E+01 -.110E+01 -.354E-02 -.103E+00 0.108E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54031 4.79816 3.11813 -0.011183 0.016771 -0.018575 0.00941 1.95812 3.12867 0.010875 0.011094 -0.021780 4.59449 4.79826 3.11798 0.011342 0.009189 -0.017566 3.06742 1.95678 3.12377 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0.99507 4.70224 0.009798 -0.012519 -0.016932 3.06671 3.83476 4.69659 0.012091 -0.008401 0.018444 7.65795 0.99103 1.55745 -0.055729 -0.032780 0.054337 6.12355 3.83164 1.54854 -0.017911 -0.057357 -0.035564 7.65207 0.98955 4.70514 -0.011725 0.003499 0.028709 6.13123 3.84160 4.68559 -0.011176 -0.011674 0.066143 10.70291 0.99148 1.55804 0.057043 -0.035905 0.044017 9.18020 3.82699 1.54363 0.007698 0.014361 0.009613 10.70866 0.98978 4.70595 0.014060 0.001346 0.015741 9.18060 3.85015 4.66790 -0.002635 -0.053950 0.201664 1.54162 6.67213 1.54351 -0.046840 0.039523 -0.025234 0.01445 9.51869 1.55480 -0.033135 0.081365 0.023981 1.54742 6.67142 4.66380 -0.031297 0.025426 0.225515 0.00856 9.51103 4.69940 -0.003596 0.016292 0.013761 4.59342 6.67255 1.54353 0.047267 0.031695 -0.025472 3.06650 9.52055 1.55995 0.014484 0.142523 -0.056764 4.58668 6.67129 4.66603 0.036527 0.023013 0.195653 3.06786 9.51178 4.70375 -0.005918 0.040510 0.008714 7.65050 6.67774 1.55161 0.025841 0.054335 -0.111769 6.12119 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8.82881 9.36038 0.006299 0.023042 0.029496 1.03756 10.71834 11.90185 -0.003601 0.000592 0.028649 7.14920 8.82663 9.36606 0.001190 -0.009995 -0.011543 5.11358 10.71880 11.90187 -0.001960 -0.005784 0.024242 11.22790 8.82636 9.36645 -0.005344 -0.009069 -0.014515 9.18801 10.71685 11.90023 0.005937 0.018570 0.043959 1.04794 3.11838 7.99253 0.005013 -0.000381 0.008593 3.07472 1.24047 13.28897 0.000715 -0.000531 -0.069473 5.10215 3.11809 7.99248 -0.003247 0.001621 0.009390 7.15032 1.24229 13.29270 -0.003315 -0.001024 -0.074483 9.18871 3.11532 8.00194 -0.001980 -0.018556 0.026847 11.22596 1.24221 13.29270 0.003449 -0.000254 -0.075878 1.01697 6.91222 8.01029 -0.002413 0.016507 0.016801 3.07564 5.03829 13.28770 -0.000800 -0.005407 -0.059139 5.13335 6.91227 8.00927 0.007104 0.014982 0.019249 7.15266 5.03057 13.28753 -0.001683 0.000347 -0.059751 9.18813 6.90901 7.99452 -0.003423 0.010194 0.002164 11.22501 5.03024 13.28715 0.002496 0.001196 -0.058608 1.04394 10.69957 7.98932 0.003607 0.008537 0.007408 3.07488 8.82097 13.29223 -0.000053 0.005996 -0.070891 5.10599 10.69960 7.98892 -0.002429 0.008395 0.008906 7.15233 8.82587 13.28987 -0.002271 0.001136 -0.066813 9.18842 10.70144 7.99556 -0.000778 0.037778 0.010711 11.22496 8.82592 13.28996 0.003178 -0.000446 -0.067099 3.07590 3.13977 10.67280 -0.004517 0.014992 -0.026648 1.03940 1.24251 10.60128 -0.006443 -0.023759 -0.034115 7.14987 3.13351 10.67184 -0.004971 0.022560 -0.030521 5.11095 1.24260 10.60109 0.010188 -0.025782 -0.031761 11.22722 3.13413 10.67130 0.003922 0.012485 -0.022645 9.18829 1.24193 10.59732 0.001219 -0.016454 -0.028454 3.07598 6.92639 10.67156 -0.006573 0.008126 -0.040280 1.03747 5.03292 10.59653 0.002526 -0.020070 -0.036898 7.15196 6.92535 10.67381 0.006073 0.000306 -0.040331 5.11279 5.03301 10.59664 0.007600 -0.020122 -0.040433 11.22482 6.92463 10.67340 -0.002623 0.007854 -0.031497 9.18908 5.03389 10.59809 -0.008385 -0.020361 -0.045224 3.07569 10.71027 10.67107 -0.004030 0.018251 -0.011146 1.03711 8.82470 10.59683 0.002852 -0.018310 -0.025590 7.15080 10.71799 10.67127 -0.011532 0.013346 -0.012750 5.11309 8.82457 10.59632 0.003608 -0.013369 -0.022867 11.22632 10.71745 10.67079 0.009147 0.019629 -0.009424 9.18905 8.82450 10.60131 -0.006309 -0.026606 -0.046086 ----------------------------------------------------------------------------------- total drift: 0.001276 -0.085221 -0.025794 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2530764131 eV energy without entropy= -665.2530764131 energy(sigma->0) = -665.25307641 d Force = 0.6721232E-02[ 0.649E-02, 0.695E-02] d Energy = 0.4563585E-02 0.216E-02 d Force =-0.6040148E+03[-0.604E+03,-0.604E+03] d Ewald =-0.6040148E+03-0.651E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 47 ------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5712 total energy-change (2. order) : 0.1976530E+00 (-0.2865879E+01) number of electron 920.0000001 magnetization augmentation part 141.1815567 magnetization free energy = -0.635876293938E+03 energy without entropy= -0.635876293938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6730 total energy-change (2. order) :-0.1305590E+00 (-0.1568993E+00) number of electron 920.0000001 magnetization augmentation part 141.2320085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1114 1.1114 free energy = -0.636006852931E+03 energy without entropy= -0.636006852931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7895 total energy-change (2. order) :-0.4403780E-01 (-0.4449558E-01) number of electron 920.0000001 magnetization augmentation part 141.2145341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6760 0.7905 0.5616 free energy = -0.636050890728E+03 energy without entropy= -0.636050890728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7202 total energy-change (2. order) :-0.2629731E-03 (-0.3039491E-02) number of electron 920.0000001 magnetization augmentation part 141.2100030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 0.9542 0.9542 0.6289 free energy = -0.636051153701E+03 energy without entropy= -0.636051153701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6808 total energy-change (2. order) : 0.2634313E-02 (-0.7638084E-03) number of electron 920.0000001 magnetization augmentation part 141.2104261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 1.5073 1.5073 0.9058 0.6018 free energy = -0.636048519389E+03 energy without entropy= -0.636048519389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6129 total energy-change (2. order) : 0.2579518E-03 (-0.9235706E-03) number of electron 920.0000001 magnetization augmentation part 141.2104261 magnetization free energy = -0.636048261437E+03 energy without entropy= -0.636048261437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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0.000 -0.047 -0.048 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.20836 E6 (eV) : -16.5634 E8 (eV) : -12.6450 % E8 : 43.29 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 486916.20993486917.46192************ 0.51996 -9.07046 0.68094 Hartree506558.46883506522.87652************ 0.17726 -6.12307 0.32230 E(xc) -4068.03742 -4068.67450 -4077.90674 0.00064 -0.04073 0.00094 Local ************************************ -0.67899 15.32912 -0.99989 n-local 5121.47846 5143.91312 5206.01244 0.01836 0.90969 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0.006795 0.017184 0.055100 1.03778 10.71878 11.89457 -0.004308 0.004235 0.034611 7.14929 8.83029 9.35688 0.002474 -0.016606 0.006985 5.11324 10.71921 11.89440 -0.000856 -0.000806 0.031200 11.22761 8.82985 9.35732 -0.006169 -0.015204 0.004812 9.18802 10.71871 11.89275 0.005761 0.019381 0.047819 1.04294 3.11244 7.98178 0.005232 -0.005870 0.001625 3.07449 1.24100 13.28297 0.000470 0.000719 -0.088957 5.10719 3.11221 7.98160 -0.003588 -0.004245 0.002774 7.15018 1.24296 13.28696 -0.002529 -0.000342 -0.094570 9.18862 3.11295 7.98735 -0.001931 -0.027203 0.028478 11.22570 1.24288 13.28697 0.002669 0.000223 -0.095692 1.02135 6.90167 7.99777 -0.004381 0.019116 0.016581 3.07587 5.04009 13.28182 -0.000475 -0.004849 -0.076411 5.12871 6.90175 7.99657 0.008796 0.017773 0.019355 7.15352 5.03123 13.28164 -0.001930 0.001696 -0.077433 9.18820 6.89867 7.98451 -0.003149 0.011910 -0.007101 11.22461 5.03070 13.28117 0.002709 0.002354 -0.076113 1.04307 10.69142 7.97859 0.004997 0.009131 -0.000684 3.07468 8.82346 13.28691 -0.000008 0.007285 -0.089672 5.10653 10.69132 7.97800 -0.003832 0.009316 0.001146 7.15309 8.82863 13.28426 -0.002210 0.001815 -0.085542 9.18840 10.68688 7.98547 -0.000955 0.042464 0.004096 11.22446 8.82863 13.28441 0.003209 0.000525 -0.085713 3.07603 3.14165 10.66454 -0.005136 0.003638 -0.028316 1.03910 1.24363 10.59521 -0.003524 -0.024387 -0.053522 7.14989 3.13465 10.66263 -0.004660 0.019261 -0.031782 5.11113 1.24365 10.59502 0.008371 -0.025731 -0.051391 11.22725 3.13509 10.66220 0.003228 0.011089 -0.024529 9.18827 1.24326 10.58949 0.000829 -0.017910 -0.043134 3.07597 6.92674 10.66215 -0.006040 0.010726 -0.040375 1.03777 5.03406 10.58884 0.000420 -0.019137 -0.045942 7.15186 6.92559 10.66516 0.005283 0.004541 -0.040869 5.11269 5.03419 10.58878 0.008759 -0.018191 -0.048069 11.22502 6.92481 10.66498 -0.002523 0.011144 -0.033593 9.18905 5.03478 10.59037 -0.007721 -0.021251 -0.055332 3.07568 10.70999 10.66231 -0.004788 0.026516 -0.015727 1.03748 8.82514 10.58933 0.000967 -0.020292 -0.039592 7.15055 10.71828 10.66233 -0.010713 0.012881 -0.015838 5.11266 8.82520 10.58865 0.005331 -0.016993 -0.036555 11.22655 10.71779 10.66181 0.008155 0.018478 -0.011695 9.18909 8.82494 10.59457 -0.006493 -0.026610 -0.061017 ----------------------------------------------------------------------------------- total drift: 0.002262 -0.182008 -0.039173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2566233428 eV energy without entropy= -665.2566233428 energy(sigma->0) = -665.25662334 d Force = 0.1216085E-01[ 0.113E-01, 0.130E-01] d Energy = 0.3546930E-02 0.861E-02 d Force =-0.1210201E+04[-0.121E+04,-0.121E+04] d Ewald =-0.1210201E+04-0.258E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 48 ------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5680 total energy-change (2. order) : 0.7773184E+00 (-0.1145996E+02) number of electron 920.0000007 magnetization augmentation part 141.1057012 magnetization free energy = -0.635271201032E+03 energy without entropy= -0.635271201032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6727 total energy-change (2. order) :-0.5290884E+00 (-0.6365271E+00) number of electron 920.0000007 magnetization augmentation part 141.2710507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0979 1.0979 free energy = -0.635800289384E+03 energy without entropy= -0.635800289384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7930 total energy-change (2. order) :-0.1833482E+00 (-0.1861891E+00) number of electron 920.0000007 magnetization augmentation part 141.2262613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6746 0.7686 0.5807 free energy = -0.635983637601E+03 energy without entropy= -0.635983637601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7176 total energy-change (2. order) :-0.1037896E-02 (-0.1245006E-01) number of electron 920.0000007 magnetization augmentation part 141.2097965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 0.9376 0.9376 0.6299 free energy = -0.635984675497E+03 energy without entropy= -0.635984675497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6920 total energy-change (2. order) : 0.1010458E-01 (-0.3191046E-02) number of electron 920.0000007 magnetization augmentation part 141.2097932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 1.4953 1.4953 0.8628 0.6214 free energy = -0.635974570913E+03 energy without entropy= -0.635974570913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6118 total energy-change (2. order) : 0.1497735E-02 (-0.3684944E-02) number of electron 920.0000007 magnetization augmentation part 141.2097932 magnetization free energy = -0.635973073178E+03 energy without entropy= -0.635973073178E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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0.001 -0.059 -0.047 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.26800 E6 (eV) : -16.5984 E8 (eV) : -12.6696 % E8 : 43.29 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 489312.18337489319.31872************ 1.97540 -23.26228 0.67165 Hartree508966.58443508935.92152************ 0.66928 -14.49341 0.30574 E(xc) -4067.71150 -4068.33865 -4077.39451 0.00241 -0.08251 0.00079 Local ************************************ -2.57439 37.97148 -0.97377 n-local 5120.49496 5143.06269 5204.94525 0.06882 1.26321 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0.341E+00 -.436E+01 -.918E+03 -.344E+00 0.489E+01 0.921E+03 -.939E-02 -.509E+00 -.360E+01 0.290E-02 -.150E-01 0.305E-01 0.992E+00 0.726E+00 -.839E+03 -.117E+01 -.682E+00 0.835E+03 0.184E+00 -.718E-01 0.337E+01 0.413E-02 0.154E-02 0.210E-01 -.181E+00 -.450E+01 -.918E+03 0.176E+00 0.503E+01 0.921E+03 0.131E-01 -.503E+00 -.361E+01 -.238E-02 -.151E-01 0.308E-01 0.222E+00 0.126E+01 -.842E+03 -.236E+00 -.126E+01 0.838E+03 0.778E-02 -.283E-01 0.338E+01 0.727E-04 0.316E-02 0.750E-02 ----------------------------------------------------------------------------------------------- 0.729E-01 0.421E+01 -.187E+01 -.259E-12 0.936E-12 -.398E-11 -.553E-01 -.418E+01 -.213E+01 -.127E-01 -.402E+00 0.391E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53936 4.80017 3.15730 0.028180 -0.055249 -0.199306 0.00767 1.96088 3.15142 0.045204 -0.027136 0.088456 4.59340 4.79960 3.15654 0.041283 -0.046222 -0.178383 3.06768 1.95889 3.14366 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0.008084 0.009324 -0.046694 3.06753 3.82636 4.73228 -0.006659 0.041206 -0.027404 7.65726 0.99092 1.58185 -0.003039 0.003119 0.104335 6.12206 3.83302 1.57423 -0.029300 -0.003200 0.078791 7.65282 0.98651 4.73076 -0.037088 0.023112 0.020913 6.13225 3.83696 4.72233 0.017080 0.037969 -0.046682 10.70415 0.99157 1.58231 -0.007342 -0.000206 0.094852 9.18040 3.83260 1.56965 0.012260 -0.014715 0.093076 10.70806 0.98669 4.73141 0.037606 0.025448 0.004312 9.18100 3.84795 4.70512 -0.019498 0.018873 0.067300 1.53924 6.67247 1.56900 -0.013063 -0.004528 0.118619 0.01492 9.51779 1.57879 -0.017259 0.023770 0.099632 1.54875 6.67480 4.70199 -0.027588 -0.012274 0.167759 0.00826 9.51805 4.72689 -0.022329 -0.051505 -0.006227 4.59688 6.67221 1.56885 -0.012064 -0.005119 0.123308 3.06694 9.52461 1.58162 0.005122 0.041436 0.078822 4.58566 6.67407 4.70369 0.011875 -0.015628 0.142090 3.06785 9.52070 4.73237 -0.004351 -0.056833 -0.001123 7.65216 6.68039 1.57951 -0.015140 0.016209 -0.019895 6.12031 9.51747 1.57906 0.007618 0.016750 0.096141 7.64491 6.67410 4.72967 0.006199 -0.021798 -0.049754 6.12671 9.51650 4.72638 0.012336 -0.039735 0.004020 10.71043 6.68000 1.57871 -0.014826 0.015775 -0.001291 9.18030 9.51183 1.57388 -0.001988 0.009661 0.121280 10.71532 6.67418 4.72987 -0.001440 -0.006572 -0.044007 9.18064 9.51169 4.71963 -0.004551 -0.034590 -0.020437 3.07497 1.25367 9.35005 0.003286 -0.003692 -0.007004 1.03724 3.14741 11.87917 -0.005808 -0.026569 0.026585 7.15098 1.25510 9.33836 -0.001184 -0.007496 0.050382 5.11475 3.14806 11.87910 0.002568 -0.028054 0.023087 11.22581 1.25506 9.33841 0.000732 -0.011534 0.050841 9.18847 3.14749 11.87633 0.001664 -0.038847 0.028007 3.07561 5.04820 9.33051 0.002127 -0.059710 0.104483 1.03647 6.93098 11.87465 0.014032 0.006644 0.022851 7.15158 5.04667 9.32732 0.004290 -0.021621 0.110535 5.11411 6.93166 11.87394 -0.016905 0.005756 0.019973 11.22671 5.04579 9.32862 -0.007601 -0.018185 0.102629 9.18796 6.93106 11.87850 0.003497 0.000340 0.020387 3.07370 8.83622 9.32645 0.007613 0.006454 0.110447 1.03823 10.71965 11.88000 -0.005573 0.011375 0.045688 7.14947 8.83761 9.33853 0.005303 -0.029814 0.045737 5.11256 10.72002 11.87946 0.001132 0.009006 0.044142 11.22704 8.83684 9.33907 -0.008051 -0.027530 0.044963 9.18803 10.72242 11.87777 0.005390 0.020822 0.055040 1.03294 3.10057 7.96029 0.006088 -0.017404 -0.009833 3.07403 1.24206 13.27095 -0.000057 0.003168 -0.127617 5.11727 3.10045 7.95984 -0.004595 -0.016684 -0.008005 7.14990 1.24429 13.27548 -0.000972 0.000998 -0.134029 9.18843 3.10821 7.95817 -0.001901 -0.045880 0.035866 11.22520 1.24421 13.27551 0.001043 0.001126 -0.134633 1.03011 6.88056 7.97271 -0.008871 0.022824 0.018562 3.07631 5.04368 13.27007 0.000174 -0.003491 -0.110469 5.11942 6.88072 7.97119 0.012763 0.021878 0.022003 7.15522 5.03254 13.26985 -0.002330 0.004523 -0.112388 9.18834 6.87797 7.96448 -0.002572 0.014180 -0.025825 11.22381 5.03162 13.26923 0.003018 0.004810 -0.110731 1.04132 10.67512 7.95712 0.008064 0.010405 -0.015885 3.07428 8.82845 13.27626 0.000038 0.010380 -0.127311 5.10759 10.67477 7.95615 -0.006970 0.011172 -0.013420 7.15459 8.83414 13.27304 -0.002041 0.003579 -0.123114 9.18837 10.65775 7.96528 -0.001229 0.052637 -0.008308 11.22348 8.83405 13.27331 0.003231 0.002873 -0.123003 3.07628 3.14541 10.64803 -0.006410 -0.019693 -0.031291 1.03849 1.24588 10.58308 0.002474 -0.025234 -0.091926 7.14995 3.13693 10.64420 -0.003956 0.013101 -0.035003 5.11149 1.24577 10.58289 0.004475 -0.025215 -0.090229 11.22732 3.13700 10.64401 0.001811 0.008681 -0.028879 9.18822 1.24591 10.57383 0.000124 -0.020361 -0.071446 3.07595 6.92744 10.64333 -0.005054 0.016523 -0.041504 1.03835 5.03635 10.57345 -0.004351 -0.016686 -0.063702 7.15166 6.92606 10.64787 0.004096 0.012205 -0.042645 5.11249 5.03653 10.57308 0.011660 -0.013769 -0.063092 11.22542 6.92517 10.64814 -0.002631 0.016940 -0.038413 9.18900 5.03655 10.57493 -0.006462 -0.022390 -0.075945 3.07568 10.70944 10.64479 -0.006406 0.042702 -0.026253 1.03820 8.82604 10.57431 -0.002223 -0.023615 -0.067092 7.15005 10.71885 10.64445 -0.008949 0.012142 -0.022570 5.11181 8.82647 10.57330 0.008157 -0.023609 -0.063369 11.22702 10.71848 10.64383 0.006107 0.016284 -0.016840 9.18917 8.82581 10.58110 -0.006792 -0.026192 -0.089854 ----------------------------------------------------------------------------------- total drift: 0.004893 -0.376319 -0.093246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.2410696561 eV energy without entropy= -665.2410696561 energy(sigma->0) = -665.24106966 d Force = 0.1876941E-01[ 0.149E-01, 0.227E-01] d Energy =-0.1555369E-01 0.343E-01 d Force =-0.2429090E+04[-0.243E+04,-0.242E+04] d Ewald =-0.2429090E+04 0.844E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 49 ------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5680 total energy-change (2. order) : 0.3211046E+01 (-0.4586322E+02) number of electron 920.0000004 magnetization augmentation part 141.0263332 magnetization free energy = -0.632763525274E+03 energy without entropy= -0.632763525274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6715 total energy-change (2. order) :-0.2208781E+01 (-0.2649459E+01) number of electron 920.0000004 magnetization augmentation part 141.3707055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 1.0710 free energy = -0.634972306709E+03 energy without entropy= -0.634972306709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7998 total energy-change (2. order) :-0.7917454E+00 (-0.8049869E+00) number of electron 920.0000004 magnetization augmentation part 141.2723515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 0.7753 0.5675 free energy = -0.635764052070E+03 energy without entropy= -0.635764052070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7209 total energy-change (2. order) :-0.4799618E-02 (-0.5328426E-01) number of electron 920.0000004 magnetization augmentation part 141.2144070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8083 0.9066 0.9066 0.6119 free energy = -0.635768851688E+03 energy without entropy= -0.635768851688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7095 total energy-change (2. order) : 0.3763886E-01 (-0.1410121E-01) number of electron 920.0000004 magnetization augmentation part 141.2108022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0942 1.4691 1.4691 0.8124 0.6262 free energy = -0.635731212831E+03 energy without entropy= -0.635731212831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6075 total energy-change (2. order) : 0.1004863E-01 (-0.1361944E-01) number of electron 920.0000004 magnetization augmentation part 141.2108022 magnetization free energy = -0.635721164204E+03 energy without entropy= -0.635721164204E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-3.910 0.003 -0.084 -0.045 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.39229 E6 (eV) : -16.6709 E8 (eV) : -12.7214 % E8 : 43.28 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 494140.41411494150.17430************ 4.87422 -51.39822 0.63069 Hartree513827.58848513801.11044************ 1.66324 -31.05702 0.27082 E(xc) -4067.10073 -4067.72282 -4076.38728 0.00595 -0.16646 0.00054 Local ************************************ -6.36924 82.79593 -0.89853 n-local 5118.85391 5141.73877 5203.06226 0.16737 1.97284 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9.28122 0.009214 -0.010836 0.222348 1.03913 10.72140 11.85087 -0.008362 0.025699 0.078188 7.14984 8.85225 9.30184 0.009873 -0.058052 0.127505 5.11121 10.72166 11.84958 0.005673 0.028806 0.080809 11.22589 8.85081 9.30257 -0.010923 -0.053953 0.130214 9.18806 10.72985 11.84782 0.004623 0.022519 0.080791 1.01294 3.07682 7.91731 0.005329 -0.045250 -0.037406 3.07311 1.24418 13.24692 -0.001120 0.008361 -0.202473 5.13742 3.07693 7.91631 -0.004224 -0.046594 -0.035017 7.14934 1.24695 13.25251 0.002342 0.004418 -0.209162 9.18805 3.09874 7.89981 -0.001895 -0.088636 0.053083 11.22419 1.24689 13.25258 -0.002356 0.003709 -0.209378 1.04763 6.83833 7.92261 -0.018269 0.020908 0.021118 3.07720 5.05087 13.24657 0.001565 -0.000018 -0.176575 5.10083 6.83866 7.92041 0.020422 0.020238 0.025291 7.15862 5.03516 13.24627 -0.002880 0.010874 -0.179508 9.18862 6.83658 7.92443 -0.001431 0.011251 -0.073592 11.22220 5.03346 13.24534 0.003569 0.010380 -0.177149 1.03782 10.64254 7.91418 0.014503 0.007670 -0.054266 3.07349 8.83841 13.25496 0.000215 0.017711 -0.198522 5.10973 10.64168 7.91245 -0.013998 0.009020 -0.051051 7.15761 8.84516 13.25059 -0.001764 0.007753 -0.194234 9.18829 10.59951 7.92490 -0.001848 0.061276 -0.045394 11.22150 8.84490 13.25110 0.003552 0.008041 -0.193528 3.07679 3.15293 10.61499 -0.008844 -0.067571 -0.034801 1.03728 1.25036 10.55882 0.015962 -0.025095 -0.165976 7.15006 3.14149 10.60735 -0.002773 0.003711 -0.042243 5.11222 1.25000 10.55862 -0.004724 -0.022375 -0.165176 11.22746 3.14083 10.60762 -0.000840 0.006431 -0.038062 9.18813 1.25122 10.54252 -0.001273 -0.023375 -0.122863 3.07590 6.92885 10.60570 -0.002930 0.031775 -0.045826 1.03952 5.04094 10.54267 -0.015890 -0.009239 -0.096186 7.15127 6.92700 10.61330 0.002584 0.025485 -0.047549 5.11209 5.04123 10.54166 0.019669 -0.002397 -0.090307 11.22622 6.92590 10.61445 -0.003758 0.026477 -0.049191 9.18890 5.04009 10.54405 -0.004177 -0.021680 -0.117349 3.07567 10.70832 10.60975 -0.009489 0.074723 -0.050264 1.03965 8.82783 10.54428 -0.006104 -0.027375 -0.118669 7.14905 10.72000 10.60869 -0.005609 0.012331 -0.035941 5.11011 8.82901 10.54262 0.011543 -0.033787 -0.113340 11.22796 10.71985 10.60788 0.002154 0.013786 -0.027410 9.18933 8.82756 10.55417 -0.007275 -0.023202 -0.142648 ----------------------------------------------------------------------------------- total drift: 0.007940 -0.836717 -0.286195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1134576325 eV energy without entropy= -665.1134576325 energy(sigma->0) = -665.11345763 d Force = 0.1113536E-01[-0.747E-02, 0.297E-01] d Energy =-0.1276120E+00 0.139E+00 d Force =-0.4892929E+04[-0.492E+04,-0.487E+04] d Ewald =-0.4892930E+04 0.518E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 50 ------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5968 total energy-change (2. order) : 0.3080948E-01 (-0.1815298E+00) number of electron 920.0000003 magnetization augmentation part 141.1995939 magnetization free energy = -0.635700403348E+03 energy without entropy= -0.635700403348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6966 total energy-change (2. order) :-0.4950130E-03 (-0.1395051E-01) number of electron 920.0000003 magnetization augmentation part 141.1864328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 1.2501 free energy = -0.635700898361E+03 energy without entropy= -0.635700898361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7800 total energy-change (2. order) :-0.3767604E-02 (-0.4993939E-02) number of electron 920.0000003 magnetization augmentation part 141.1890601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 1.1440 0.7370 free energy = -0.635704665965E+03 energy without entropy= -0.635704665965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6798 total energy-change (2. order) : 0.9257461E-04 (-0.3305430E-03) number of electron 920.0000003 magnetization augmentation part 141.1907725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0461 1.2804 1.2804 0.5776 free energy = -0.635704573390E+03 energy without entropy= -0.635704573390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7309 total energy-change (2. order) : 0.4926666E-04 (-0.9538520E-04) number of electron 920.0000003 magnetization augmentation part 141.1912515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 1.5412 1.5412 0.9585 0.5853 free energy = -0.635704524123E+03 energy without entropy= -0.635704524123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7297 total energy-change (2. order) :-0.4675006E-04 (-0.3175457E-04) number of electron 920.0000003 magnetization augmentation part 141.1912515 magnetization free energy = -0.635704570873E+03 energy without entropy= -0.635704570873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 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-0.081 -0.045 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.40150 E6 (eV) : -16.6763 E8 (eV) : -12.7252 % E8 : 43.28 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 494477.14140494486.84502************ 4.84050 -53.41052 0.60480 Hartree514173.64919514147.04200************ 1.65020 -32.18438 0.25513 E(xc) -4067.22515 -4067.84540 -4076.50972 0.00601 -0.17576 0.00040 Local ************************************ -6.31708 85.81089 -0.85788 n-local 5119.54800 5142.40872 5203.67512 0.16402 2.05407 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0.161E+00 -.839E+01 -.924E+03 -.161E+00 0.945E+01 0.928E+03 -.584E-02 -.105E+01 -.376E+01 0.131E-03 -.166E-02 -.275E-02 0.143E+01 0.102E+01 -.847E+03 -.169E+01 -.896E+00 0.843E+03 0.270E+00 -.162E+00 0.340E+01 -.991E-04 -.464E-04 -.277E-02 -.367E-01 -.829E+01 -.924E+03 0.375E-01 0.932E+01 0.928E+03 0.145E-02 -.102E+01 -.376E+01 -.124E-03 -.165E-02 -.279E-02 0.358E+00 0.132E+01 -.853E+03 -.391E+00 -.121E+01 0.850E+03 0.261E-01 -.140E+00 0.327E+01 0.156E-04 0.220E-03 -.359E-02 ----------------------------------------------------------------------------------------------- 0.194E+00 0.379E+01 0.248E+01 0.134E-12 0.201E-12 -.210E-10 -.194E+00 -.378E+01 -.298E+01 -.793E-03 -.284E-01 0.542E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53813 4.80282 3.21240 0.075851 -0.155568 -0.452602 0.00534 1.96468 3.18414 0.090878 -0.085494 0.213672 4.59196 4.80134 3.21082 0.080025 -0.125707 -0.407991 3.06803 1.96177 3.17244 -0.018818 -0.097514 0.305366 7.65166 4.80849 3.17840 -0.046963 -0.045621 0.279967 6.13001 1.96440 3.18594 -0.089877 -0.094348 0.166666 10.70839 4.80978 3.18538 0.076978 -0.068278 0.083666 9.17982 1.96824 3.20951 0.026746 -0.130370 -0.403566 1.53769 10.48654 3.19830 0.016532 0.131536 -0.174644 0.01604 7.63382 3.19896 -0.085375 0.268057 -0.181274 4.59731 10.48669 3.19671 -0.019361 0.114089 -0.115574 3.06599 7.63543 3.18771 0.055584 0.316257 -0.298054 7.65312 10.47953 3.18073 0.012166 0.083861 0.120489 6.11636 7.63240 3.20084 0.146407 0.277315 -0.224573 10.70616 10.48016 3.18022 0.039696 0.085906 0.132774 9.17947 7.62861 3.20265 0.040997 0.293648 0.021527 1.53072 0.99221 1.60839 0.036467 -0.054151 0.128657 0.01559 3.83638 1.61088 -0.004673 0.079512 0.224341 1.54110 0.99462 4.75992 -0.006466 0.053329 -0.144655 0.00208 3.83065 4.77419 -0.072136 0.074472 -0.223369 4.60412 0.99047 1.61001 -0.019875 -0.030819 0.105293 3.06843 3.83262 1.61277 -0.039289 0.165975 0.281564 4.59447 0.99602 4.75986 0.001751 0.028586 -0.132350 3.06865 3.81457 4.78293 -0.033095 0.098938 -0.148587 7.65638 0.99084 1.61680 0.071173 0.045998 0.132803 6.11986 3.83508 1.61110 -0.042228 0.067226 0.193008 7.65379 0.98226 4.76722 -0.075311 0.037210 -0.034778 6.13377 3.83051 4.77431 0.058710 0.099032 -0.272096 10.70577 0.99176 1.61709 -0.097514 0.042045 0.124628 9.18071 3.84049 1.60697 0.018794 -0.065621 0.164034 10.70730 0.98240 4.76761 0.074107 0.046119 -0.055969 9.18151 3.84499 4.75788 -0.042359 0.117010 -0.205420 1.53591 6.67285 1.60571 0.037428 -0.068485 0.267436 0.01559 9.51644 1.61321 0.004618 -0.061068 0.161678 1.55061 6.67951 4.75644 -0.018369 -0.071013 -0.011327 0.00776 9.52782 4.76595 -0.054770 -0.162206 -0.091137 4.60166 6.67166 1.60534 -0.096485 -0.058359 0.279013 3.06756 9.53028 1.61281 -0.008086 -0.105310 0.222923 4.58417 6.67794 4.75734 -0.025221 -0.075490 -0.029496 3.06783 9.53311 4.77306 -0.001234 -0.208319 -0.065932 7.65443 6.68410 1.61935 -0.074074 -0.042495 0.063387 6.11905 9.51571 1.61362 -0.007181 -0.073106 0.154047 7.64115 6.68082 4.78538 0.030239 -0.144846 -0.232022 6.12744 9.52542 4.76556 0.031224 -0.140520 -0.083821 10.70871 6.68413 1.61821 0.024466 -0.055536 0.097912 9.18087 9.50590 1.60765 -0.015756 -0.048652 0.148150 10.71968 6.68076 4.78599 -0.041723 -0.109749 -0.225946 9.18108 9.51877 4.75711 -0.015065 -0.129812 -0.154615 3.07466 1.26594 9.32086 0.006095 0.000614 0.055453 1.03911 3.16081 11.84744 -0.011979 -0.056408 0.011352 7.14887 1.26971 9.29891 -0.000423 0.002901 0.131917 5.11381 3.16205 11.84723 0.007312 -0.060462 0.005707 11.22796 1.26919 9.29940 -0.001447 -0.000061 0.129144 9.18863 3.15803 11.84239 0.002641 -0.073373 0.009563 3.07584 5.06675 9.28580 0.004439 -0.089330 0.180770 1.03236 6.93653 11.83973 0.027993 0.000615 -0.000720 7.15313 5.05903 9.28028 0.000032 -0.049280 0.194775 5.11788 6.93801 11.83846 -0.030830 -0.005064 -0.007726 11.22633 5.05792 9.28160 -0.006158 -0.047004 0.194470 9.18766 6.93528 11.84512 0.003870 -0.000434 -0.000799 3.07275 8.84674 9.27851 0.008827 -0.012867 0.215108 1.03917 10.72156 11.84903 -0.008021 0.021118 0.049854 7.14988 8.85315 9.29957 0.006137 -0.059722 0.118552 5.11113 10.72181 11.84770 0.004877 0.024302 0.052320 11.22580 8.85166 9.30032 -0.007969 -0.055944 0.120378 9.18806 10.73038 11.84594 0.004622 0.026057 0.049396 1.01161 3.07516 7.91437 0.070988 0.008297 0.130184 3.07304 1.24433 13.24501 0.001869 -0.002960 -0.110507 5.13877 3.07529 7.91334 -0.070120 0.005875 0.135140 7.14930 1.24713 13.25066 0.003418 -0.009738 -0.123365 9.18802 3.09797 7.89598 -0.000662 -0.083031 0.275792 11.22412 1.24707 13.25073 0.001420 -0.010556 -0.123298 1.04878 6.83554 7.91928 -0.075528 0.143458 0.217862 3.07726 5.05135 13.24474 -0.000878 -0.029313 -0.083440 5.09962 6.83587 7.91705 0.081707 0.142431 0.223882 7.15885 5.03535 13.24443 -0.014339 -0.002797 -0.084406 9.18863 6.83383 7.92164 -0.001976 0.129858 0.086939 11.22210 5.03360 13.24348 0.009520 -0.000797 -0.081141 1.03761 10.64036 7.91123 0.025969 0.096488 0.109108 3.07343 8.83911 13.25324 0.002834 -0.021785 -0.116122 5.10985 10.63947 7.90945 -0.020786 0.099165 0.114361 7.15781 8.84591 13.24880 -0.011436 -0.036199 -0.106184 9.18828 10.59570 7.92213 -0.000945 0.230228 0.108123 11.22137 8.84564 13.24932 0.009799 -0.035116 -0.106712 3.07682 3.15333 10.61273 -0.008698 -0.078358 -0.042875 1.03722 1.25062 10.55695 0.016886 -0.033252 -0.178712 7.15006 3.14180 10.60482 -0.002405 -0.004573 -0.050260 5.11226 1.25025 10.55675 -0.005427 -0.030435 -0.178091 11.22746 3.14109 10.60513 -0.001068 -0.001258 -0.046542 9.18812 1.25154 10.54024 -0.001265 -0.032235 -0.135134 3.07589 6.92899 10.60311 -0.002653 0.024636 -0.053391 1.03957 5.04123 10.54046 -0.016480 -0.017314 -0.105447 7.15125 6.92710 10.61091 0.002376 0.018610 -0.054663 5.11209 5.04154 10.53943 0.019996 -0.010386 -0.099184 11.22627 6.92599 10.61212 -0.003395 0.019286 -0.056957 9.18888 5.04030 10.54181 -0.003830 -0.029351 -0.127308 3.07566 10.70836 10.60733 -0.009575 0.068566 -0.060187 1.03974 8.82791 10.54210 -0.005996 -0.035450 -0.130031 7.14898 10.72009 10.60625 -0.005486 0.003697 -0.045121 5.11002 8.82913 10.54039 0.011460 -0.042269 -0.124727 11.22803 10.71996 10.60543 0.002187 0.004806 -0.036507 9.18933 8.82764 10.55215 -0.007032 -0.031545 -0.153795 ----------------------------------------------------------------------------------- total drift: -0.000313 -0.015518 0.042800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1060712874 eV energy without entropy= -665.1060712874 energy(sigma->0) = -665.10607129 d Force =-0.1707420E-02[-0.828E-02, 0.487E-02] d Energy =-0.7386345E-02 0.568E-02 d Force =-0.3397733E+03[-0.340E+03,-0.340E+03] d Ewald =-0.3397733E+03-0.888E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.007386 1 .order 0.001707 -0.004867 0.008282 (g-gl).g = 0.200E+00 g.g = 0.176E+00 gl.gl = 0.312E-01 g(Force) = 0.176E+00 g(Stress)= 0.000E+00 ortho =-0.257E-02 gamma = 6.39898 trial = 0.03045 opt step = 0.01127 (harmonic = 0.01127) maximal distance =0.00130179 next E = -665.114358 (d E = -0.00090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 51 ------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) :-0.6304962E-02 (-0.7985116E-01) number of electron 920.0000004 magnetization augmentation part 141.1892890 magnetization free energy = -0.635710829086E+03 energy without entropy= -0.635710829086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6705 total energy-change (2. order) :-0.3619791E-02 (-0.4238018E-02) number of electron 920.0000004 magnetization augmentation part 141.1924257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 1.1150 free energy = -0.635714448877E+03 energy without entropy= -0.635714448877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8072 total energy-change (2. order) :-0.1203664E-02 (-0.1208307E-02) number of electron 920.0000004 magnetization augmentation part 141.1918162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 0.8515 0.4572 free energy = -0.635715652541E+03 energy without entropy= -0.635715652541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7169 total energy-change (2. order) :-0.4503134E-05 (-0.8082789E-04) number of electron 920.0000004 magnetization augmentation part 141.1917257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 0.8886 0.8886 0.6540 free energy = -0.635715657044E+03 energy without entropy= -0.635715657044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6665 total energy-change (2. order) : 0.7794968E-04 (-0.1874357E-04) number of electron 920.0000004 magnetization augmentation part 141.1915600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 1.4827 1.4827 0.9012 0.5722 free energy = -0.635715579094E+03 energy without entropy= -0.635715579094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5794 total energy-change (2. order) : 0.7857510E-05 (-0.3223912E-04) number of electron 920.0000004 magnetization augmentation part 141.1915600 magnetization free energy = -0.635715571237E+03 energy without entropy= -0.635715571237E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6709 2 -72.6753 3 -72.6708 4 -72.6705 5 -72.6616 6 -72.6744 7 -72.6614 8 -72.6784 9 -72.6760 10 -72.6602 11 -72.6751 12 -72.6590 13 -72.6709 14 -72.6593 15 -72.6712 16 -72.6628 17 -92.0843 18 -92.0806 19 -92.0866 20 -92.0766 21 -92.0851 22 -92.0810 23 -92.0868 24 -92.0934 25 -92.0849 26 -92.0816 27 -92.1074 28 -92.0725 29 -92.0858 30 -92.0756 31 -92.1064 32 -92.0702 33 -92.0738 34 -92.0815 35 -92.0891 36 -92.0957 37 -92.0726 38 -92.0777 39 -92.0881 40 -92.1071 41 -92.0936 42 -92.0811 43 -92.0808 44 -92.0954 45 -92.0916 46 -92.0806 47 -92.0823 48 -92.0837 49-112.4354 50-112.3678 51-112.4399 52-112.3681 53-112.4364 54-112.3577 55-112.4162 56-112.3661 57-112.4251 58-112.3683 59-112.4228 60-112.3612 61-112.4476 62-112.3699 63-112.4261 64-112.3688 65-112.4228 66-112.3654 67 -95.9577 68 -95.8118 69 -95.9551 70 -95.7923 71 -95.9613 72 -95.7921 73 -96.0101 74 -95.8360 75 -96.0050 76 -95.8492 77 -95.9865 78 -95.8481 79 -95.9702 80 -95.8125 81 -95.9657 82 -95.8286 83 -95.9825 84 -95.8267 85 -76.3871 86 -76.4007 87 -76.3927 88 -76.3991 89 -76.3902 90 -76.3774 91 -76.3884 92 -76.3831 93 -76.3834 94 -76.3817 95 -76.3799 96 -76.3806 97 -76.4147 98 -76.3926 99 -76.4106 100 -76.3910 101 -76.4060 102 -76.3908 E-fermi : -0.2240 XC(G=0): -4.7959 alpha+bet : -5.0783 Fermi energy: -0.2239851216 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6311 2.00000 2 -74.6254 2.00000 3 -74.6223 2.00000 4 -74.6221 2.00000 5 -74.6194 2.00000 6 -74.6178 2.00000 7 -74.6168 2.00000 8 -74.6128 2.00000 9 -74.6123 2.00000 10 -74.6112 2.00000 11 -74.6106 2.00000 12 -74.6082 2.00000 13 -74.6044 2.00000 14 -74.6043 2.00000 15 -74.6010 2.00000 16 -74.5979 2.00000 17 -39.0705 2.00000 18 -39.0458 2.00000 19 -39.0446 2.00000 20 -39.0111 2.00000 21 -39.0107 2.00000 22 -38.9953 2.00000 23 -38.9943 2.00000 24 -38.9434 2.00000 25 -38.9430 2.00000 26 -38.9408 2.00000 27 -38.9403 2.00000 28 -38.9248 2.00000 29 -38.9216 2.00000 30 -38.8860 2.00000 31 -38.8839 2.00000 32 -38.8794 2.00000 33 -38.8533 2.00000 34 -38.8514 2.00000 35 -38.8498 2.00000 36 -38.8492 2.00000 37 -38.8460 2.00000 38 -38.8457 2.00000 39 -38.8335 2.00000 40 -38.8309 2.00000 41 -38.8308 2.00000 42 -38.8305 2.00000 43 -38.8282 2.00000 44 -38.8278 2.00000 45 -38.8233 2.00000 46 -38.8129 2.00000 47 -38.8121 2.00000 48 -38.8094 2.00000 49 -38.8088 2.00000 50 -38.8086 2.00000 51 -38.8084 2.00000 52 -38.8010 2.00000 53 -38.8003 2.00000 54 -38.7996 2.00000 55 -38.7995 2.00000 56 -38.7881 2.00000 57 -38.7880 2.00000 58 -38.7861 2.00000 59 -38.7855 2.00000 60 -38.7712 2.00000 61 -38.6857 2.00000 62 -38.6570 2.00000 63 -38.6559 2.00000 64 -38.6260 2.00000 65 -24.4096 2.00000 66 -24.3989 2.00000 67 -24.3964 2.00000 68 -24.3937 2.00000 69 -24.3935 2.00000 70 -24.3905 2.00000 71 -24.3877 2.00000 72 -24.3762 2.00000 73 -24.3755 2.00000 74 -24.3576 2.00000 75 -24.3555 2.00000 76 -24.3551 2.00000 77 -24.3543 2.00000 78 -24.3028 2.00000 79 -24.3008 2.00000 80 -24.2937 2.00000 81 -24.2931 2.00000 82 -24.2619 2.00000 83 -24.2558 2.00000 84 -24.2541 2.00000 85 -24.2499 2.00000 86 -24.2484 2.00000 87 -24.2475 2.00000 88 -24.2468 2.00000 89 -24.2453 2.00000 90 -24.2439 2.00000 91 -24.2424 2.00000 92 -24.2413 2.00000 93 -24.2396 2.00000 94 -24.2392 2.00000 95 -24.2377 2.00000 96 -24.2366 2.00000 97 -24.2344 2.00000 98 -24.2322 2.00000 99 -24.2305 2.00000 100 -24.2295 2.00000 101 -24.2279 2.00000 102 -24.2273 2.00000 103 -24.2237 2.00000 104 -24.2216 2.00000 105 -24.2205 2.00000 106 -24.2176 2.00000 107 -24.2175 2.00000 108 -24.2165 2.00000 109 -24.2154 2.00000 110 -24.2122 2.00000 111 -24.2105 2.00000 112 -24.2036 2.00000 113 -24.2023 2.00000 114 -24.2021 2.00000 115 -24.1979 2.00000 116 -24.1972 2.00000 117 -24.1958 2.00000 118 -24.1939 2.00000 119 -24.1899 2.00000 120 -24.1887 2.00000 121 -24.1877 2.00000 122 -24.1870 2.00000 123 -24.1859 2.00000 124 -24.1755 2.00000 125 -24.1731 2.00000 126 -24.1730 2.00000 127 -24.1722 2.00000 128 -24.1694 2.00000 129 -24.1688 2.00000 130 -24.1684 2.00000 131 -24.1679 2.00000 132 -24.1664 2.00000 133 -24.1663 2.00000 134 -24.1647 2.00000 135 -24.1638 2.00000 136 -24.1629 2.00000 137 -24.1608 2.00000 138 -24.1597 2.00000 139 -24.1592 2.00000 140 -24.1587 2.00000 141 -24.1579 2.00000 142 -24.1573 2.00000 143 -24.1564 2.00000 144 -24.1554 2.00000 145 -24.1550 2.00000 146 -24.1526 2.00000 147 -24.1507 2.00000 148 -24.1481 2.00000 149 -24.1463 2.00000 150 -24.1445 2.00000 151 -24.1437 2.00000 152 -24.1408 2.00000 153 -24.1387 2.00000 154 -24.1322 2.00000 155 -20.5636 2.00000 156 -19.9612 2.00000 157 -19.9593 2.00000 158 -19.8583 2.00000 159 -19.8490 2.00000 160 -19.4341 2.00000 161 -19.4317 2.00000 162 -19.4263 2.00000 163 -19.4201 2.00000 164 -18.7868 2.00000 165 -18.7844 2.00000 166 -18.7772 2.00000 167 -18.7729 2.00000 168 -18.7670 2.00000 169 -18.7651 2.00000 170 -18.6275 2.00000 171 -18.6232 2.00000 172 -18.2320 2.00000 173 -15.7919 2.00000 174 -15.5693 2.00000 175 -15.5660 2.00000 176 -15.5317 2.00000 177 -15.5203 2.00000 178 -15.5002 2.00000 179 -15.4016 2.00000 180 -15.3952 2.00000 181 -15.3933 2.00000 182 -15.3730 2.00000 183 -15.3696 2.00000 184 -15.3599 2.00000 185 -15.3579 2.00000 186 -15.3250 2.00000 187 -15.2894 2.00000 188 -15.2181 2.00000 189 -15.2096 2.00000 190 -15.1837 2.00000 191 -15.1761 2.00000 192 -14.6129 2.00000 193 -14.6124 2.00000 194 -14.5460 2.00000 195 -14.5336 2.00000 196 -13.9215 2.00000 197 -13.9207 2.00000 198 -13.9096 2.00000 199 -13.9079 2.00000 200 -13.8042 2.00000 201 -13.5304 2.00000 202 -13.5246 2.00000 203 -13.4731 2.00000 204 -13.4720 2.00000 205 -13.4205 2.00000 206 -13.2426 2.00000 207 -13.2386 2.00000 208 -13.2304 2.00000 209 -13.2292 2.00000 210 -13.2034 2.00000 211 -13.1571 2.00000 212 -13.1490 2.00000 213 -13.1435 2.00000 214 -13.1319 2.00000 215 -13.0519 2.00000 216 -13.0516 2.00000 217 -12.9384 2.00000 218 -12.9379 2.00000 219 -12.9142 2.00000 220 -12.9006 2.00000 221 -12.8826 2.00000 222 -12.8752 2.00000 223 -12.0509 2.00000 224 -12.0507 2.00000 225 -12.0449 2.00000 226 -12.0443 2.00000 227 -11.8231 2.00000 228 -11.8177 2.00000 229 -11.7724 2.00000 230 -11.7718 2.00000 231 -11.6138 2.00000 232 -11.3708 2.00000 233 -11.3675 2.00000 234 -11.3629 2.00000 235 -11.3578 2.00000 236 -10.7023 2.00000 237 -10.7011 2.00000 238 -10.6444 2.00000 239 -10.6380 2.00000 240 -9.4912 2.00000 241 -7.2483 2.00000 242 -7.0932 2.00000 243 -7.0868 2.00000 244 -7.0427 2.00000 245 -6.9587 2.00000 246 -6.9547 2.00000 247 -6.9489 2.00000 248 -6.9478 2.00000 249 -6.8472 2.00000 250 -6.5062 2.00000 251 -6.4952 2.00000 252 -6.4591 2.00000 253 -6.4543 2.00000 254 -6.4277 2.00000 255 -6.3579 2.00000 256 -6.3572 2.00000 257 -6.2959 2.00000 258 -6.2950 2.00000 259 -6.2187 2.00000 260 -6.2181 2.00000 261 -6.1956 2.00000 262 -6.1854 2.00000 263 -6.1687 2.00000 264 -6.1676 2.00000 265 -6.1673 2.00000 266 -6.1648 2.00000 267 -6.1507 2.00000 268 -6.1492 2.00000 269 -6.1027 2.00000 270 -6.1024 2.00000 271 -6.0944 2.00000 272 -6.0938 2.00000 273 -6.0887 2.00000 274 -6.0855 2.00000 275 -6.0074 2.00000 276 -6.0042 2.00000 277 -5.8689 2.00000 278 -5.8621 2.00000 279 -5.8325 2.00000 280 -5.8313 2.00000 281 -5.7495 2.00000 282 -5.6889 2.00000 283 -5.6870 2.00000 284 -5.6705 2.00000 285 -5.6648 2.00000 286 -5.4205 2.00000 287 -5.4117 2.00000 288 -5.3242 2.00000 289 -5.3164 2.00000 290 -5.2255 2.00000 291 -5.2241 2.00000 292 -5.1577 2.00000 293 -5.0933 2.00000 294 -5.0899 2.00000 295 -5.0820 2.00000 296 -5.0787 2.00000 297 -5.0632 2.00000 298 -5.0561 2.00000 299 -5.0069 2.00000 300 -5.0057 2.00000 301 -4.9867 2.00000 302 -4.9849 2.00000 303 -4.9760 2.00000 304 -4.9755 2.00000 305 -4.9617 2.00000 306 -4.9515 2.00000 307 -4.9143 2.00000 308 -4.9083 2.00000 309 -4.8469 2.00000 310 -4.8444 2.00000 311 -4.7843 2.00000 312 -4.7812 2.00000 313 -4.7668 2.00000 314 -4.7450 2.00000 315 -4.7318 2.00000 316 -4.7218 2.00000 317 -4.6876 2.00000 318 -4.6828 2.00000 319 -4.6254 2.00000 320 -4.6237 2.00000 321 -4.5593 2.00000 322 -4.5486 2.00000 323 -4.5369 2.00000 324 -4.5340 2.00000 325 -4.4812 2.00000 326 -4.4669 2.00000 327 -4.3224 2.00000 328 -4.3218 2.00000 329 -4.3133 2.00000 330 -4.3109 2.00000 331 -4.2856 2.00000 332 -4.2780 2.00000 333 -4.2624 2.00000 334 -4.2522 2.00000 335 -4.2335 2.00000 336 -4.2258 2.00000 337 -4.1626 2.00000 338 -4.1606 2.00000 339 -4.1597 2.00000 340 -4.1552 2.00000 341 -4.0958 2.00000 342 -4.0943 2.00000 343 -4.0446 2.00000 344 -4.0304 2.00000 345 -3.8992 2.00000 346 -3.8947 2.00000 347 -3.8689 2.00000 348 -3.8239 2.00000 349 -3.7909 2.00000 350 -3.7832 2.00000 351 -3.7583 2.00000 352 -3.7095 2.00000 353 -3.7049 2.00000 354 -3.6787 2.00000 355 -3.6754 2.00000 356 -3.6626 2.00000 357 -3.6492 2.00000 358 -3.6433 2.00000 359 -3.6404 2.00000 360 -3.6160 2.00000 361 -3.6099 2.00000 362 -3.6062 2.00000 363 -3.6058 2.00000 364 -3.5787 2.00000 365 -3.5761 2.00000 366 -3.5603 2.00000 367 -3.5358 2.00000 368 -3.5095 2.00000 369 -3.5059 2.00000 370 -3.4951 2.00000 371 -3.4931 2.00000 372 -3.4863 2.00000 373 -3.4344 2.00000 374 -3.4274 2.00000 375 -3.3856 2.00000 376 -3.3710 2.00000 377 -3.3563 2.00000 378 -3.3212 2.00000 379 -3.3096 2.00000 380 -3.2886 2.00000 381 -3.2186 2.00000 382 -3.2156 2.00000 383 -3.1901 2.00000 384 -3.1871 2.00000 385 -3.1565 2.00000 386 -3.1554 2.00000 387 -3.1459 2.00000 388 -3.1450 2.00000 389 -3.1126 2.00000 390 -3.1101 2.00000 391 -3.1080 2.00000 392 -3.1047 2.00000 393 -3.0980 2.00000 394 -3.0932 2.00000 395 -3.0845 2.00000 396 -3.0763 2.00000 397 -3.0703 2.00000 398 -3.0638 2.00000 399 -3.0442 2.00000 400 -3.0400 2.00000 401 -3.0251 2.00000 402 -3.0212 2.00000 403 -3.0104 2.00000 404 -2.9855 2.00000 405 -2.9796 2.00000 406 -2.9780 2.00000 407 -2.9673 2.00000 408 -2.9664 2.00000 409 -2.9480 2.00000 410 -2.9461 2.00000 411 -2.9222 2.00000 412 -2.9103 2.00000 413 -2.8806 2.00000 414 -2.8583 2.00000 415 -2.8050 2.00000 416 -2.7873 2.00000 417 -2.7803 2.00000 418 -2.7090 2.00000 419 -2.6861 2.00000 420 -2.6845 2.00000 421 -2.6322 2.00000 422 -2.6217 2.00000 423 -2.6126 2.00000 424 -2.5869 2.00000 425 -2.5750 2.00000 426 -2.4913 2.00000 427 -2.4883 2.00000 428 -2.4190 2.00000 429 -2.4121 2.00000 430 -2.3594 2.00000 431 -2.3423 2.00000 432 -2.3356 2.00000 433 -2.2441 2.00000 434 -2.2371 2.00000 435 -2.2288 2.00000 436 -2.2141 2.00000 437 -2.1558 2.00000 438 -2.1384 2.00000 439 -2.0845 2.00000 440 -2.0810 2.00000 441 -1.8930 2.00000 442 -1.8129 2.00000 443 -1.8123 2.00000 444 -1.7835 2.00000 445 -1.6673 2.00000 446 -1.6560 2.00000 447 -1.4565 2.00000 448 -1.4311 2.00000 449 -1.4022 2.00000 450 -1.3985 2.00000 451 -1.3715 2.00000 452 -1.3684 2.00000 453 -1.3663 2.00000 454 -1.3624 2.00000 455 -1.3491 2.00000 456 -1.1950 2.00000 457 -1.1923 2.00000 458 -0.7739 2.00000 459 -0.7712 2.00000 460 -0.7044 2.00000 461 0.1980 0.00000 462 0.6736 0.00000 463 1.1560 0.00000 464 1.1618 0.00000 465 1.1707 0.00000 466 1.1745 0.00000 467 1.4346 0.00000 468 1.4352 0.00000 469 1.4573 0.00000 470 1.4584 0.00000 471 1.5062 0.00000 472 1.5159 0.00000 473 1.5266 0.00000 474 1.5284 0.00000 475 1.5339 0.00000 476 1.5357 0.00000 477 1.7900 0.00000 478 1.8070 0.00000 479 1.8568 0.00000 480 1.8650 0.00000 481 1.9641 0.00000 482 1.9655 0.00000 483 2.0060 0.00000 484 2.0176 0.00000 485 2.0394 0.00000 486 2.0575 0.00000 487 2.0757 0.00000 488 2.0762 0.00000 489 2.0819 0.00000 490 2.0874 0.00000 491 2.0893 0.00000 492 2.0926 0.00000 493 2.0978 0.00000 494 2.1132 0.00000 495 2.1777 0.00000 496 2.1785 0.00000 497 2.2366 0.00000 498 2.2433 0.00000 499 2.2733 0.00000 500 2.2876 0.00000 501 2.3008 0.00000 502 2.3086 0.00000 503 2.3178 0.00000 504 2.3255 0.00000 505 2.3316 0.00000 506 2.3328 0.00000 507 2.3427 0.00000 508 2.3437 0.00000 509 2.3597 0.00000 510 2.4750 0.00000 511 2.4835 0.00000 512 2.4877 0.00000 513 2.5558 0.00000 514 2.6152 0.00000 515 2.6178 0.00000 516 2.6305 0.00000 517 2.6453 0.00000 518 2.6484 0.00000 519 2.6620 0.00000 520 2.6635 0.00000 521 2.6671 0.00000 522 2.6709 0.00000 523 2.6760 0.00000 524 2.6781 0.00000 525 2.7870 0.00000 526 2.7942 0.00000 527 2.7955 0.00000 528 2.8149 0.00000 529 2.8190 0.00000 530 2.8291 0.00000 531 2.8347 0.00000 532 2.8410 0.00000 533 2.8456 0.00000 534 2.9244 0.00000 535 2.9256 0.00000 536 2.9627 0.00000 537 2.9638 0.00000 538 3.1009 0.00000 539 3.1095 0.00000 540 3.1126 0.00000 541 3.1923 0.00000 542 3.1975 0.00000 543 3.2004 0.00000 544 3.2077 0.00000 545 3.2097 0.00000 546 3.2144 0.00000 547 3.3095 0.00000 548 3.3271 0.00000 549 3.3436 0.00000 550 3.3482 0.00000 551 3.5761 0.00000 552 3.5791 0.00000 553 3.6123 0.00000 554 3.6359 0.00000 555 3.6491 0.00000 556 3.6965 0.00000 557 3.6982 0.00000 558 3.7275 0.00000 559 3.7317 0.00000 560 3.7483 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -74.6301 2.00000 2 -74.6271 2.00000 3 -74.6233 2.00000 4 -74.6211 2.00000 5 -74.6191 2.00000 6 -74.6175 2.00000 7 -74.6155 2.00000 8 -74.6143 2.00000 9 -74.6126 2.00000 10 -74.6107 2.00000 11 -74.6104 2.00000 12 -74.6079 2.00000 13 -74.6062 2.00000 14 -74.6024 2.00000 15 -74.6010 2.00000 16 -74.5983 2.00000 17 -39.0632 2.00000 18 -39.0424 2.00000 19 -39.0278 2.00000 20 -39.0265 2.00000 21 -38.9842 2.00000 22 -38.9827 2.00000 23 -38.9824 2.00000 24 -38.9741 2.00000 25 -38.9650 2.00000 26 -38.9282 2.00000 27 -38.9252 2.00000 28 -38.9240 2.00000 29 -38.9225 2.00000 30 -38.9211 2.00000 31 -38.9192 2.00000 32 -38.8975 2.00000 33 -38.8755 2.00000 34 -38.8648 2.00000 35 -38.8512 2.00000 36 -38.8504 2.00000 37 -38.8481 2.00000 38 -38.8417 2.00000 39 -38.8394 2.00000 40 -38.8336 2.00000 41 -38.8317 2.00000 42 -38.8282 2.00000 43 -38.8270 2.00000 44 -38.8219 2.00000 45 -38.8216 2.00000 46 -38.8203 2.00000 47 -38.8197 2.00000 48 -38.8166 2.00000 49 -38.8154 2.00000 50 -38.8133 2.00000 51 -38.8126 2.00000 52 -38.8063 2.00000 53 -38.8030 2.00000 54 -38.7986 2.00000 55 -38.7826 2.00000 56 -38.7742 2.00000 57 -38.7670 2.00000 58 -38.7321 2.00000 59 -38.7299 2.00000 60 -38.7157 2.00000 61 -38.7072 2.00000 62 -38.6777 2.00000 63 -38.6764 2.00000 64 -38.6501 2.00000 65 -24.4063 2.00000 66 -24.3986 2.00000 67 -24.3950 2.00000 68 -24.3929 2.00000 69 -24.3919 2.00000 70 -24.3910 2.00000 71 -24.3887 2.00000 72 -24.3868 2.00000 73 -24.3763 2.00000 74 -24.3745 2.00000 75 -24.3536 2.00000 76 -24.3318 2.00000 77 -24.3305 2.00000 78 -24.3244 2.00000 79 -24.3107 2.00000 80 -24.3089 2.00000 81 -24.2717 2.00000 82 -24.2635 2.00000 83 -24.2560 2.00000 84 -24.2554 2.00000 85 -24.2514 2.00000 86 -24.2485 2.00000 87 -24.2470 2.00000 88 -24.2464 2.00000 89 -24.2455 2.00000 90 -24.2437 2.00000 91 -24.2413 2.00000 92 -24.2405 2.00000 93 -24.2398 2.00000 94 -24.2391 2.00000 95 -24.2369 2.00000 96 -24.2360 2.00000 97 -24.2354 2.00000 98 -24.2344 2.00000 99 -24.2316 2.00000 100 -24.2284 2.00000 101 -24.2274 2.00000 102 -24.2265 2.00000 103 -24.2249 2.00000 104 -24.2237 2.00000 105 -24.2222 2.00000 106 -24.2199 2.00000 107 -24.2191 2.00000 108 -24.2160 2.00000 109 -24.2119 2.00000 110 -24.2101 2.00000 111 -24.2058 2.00000 112 -24.2048 2.00000 113 -24.2004 2.00000 114 -24.1984 2.00000 115 -24.1953 2.00000 116 -24.1944 2.00000 117 -24.1937 2.00000 118 -24.1931 2.00000 119 -24.1919 2.00000 120 -24.1878 2.00000 121 -24.1870 2.00000 122 -24.1842 2.00000 123 -24.1828 2.00000 124 -24.1815 2.00000 125 -24.1805 2.00000 126 -24.1793 2.00000 127 -24.1724 2.00000 128 -24.1720 2.00000 129 -24.1708 2.00000 130 -24.1685 2.00000 131 -24.1667 2.00000 132 -24.1652 2.00000 133 -24.1648 2.00000 134 -24.1642 2.00000 135 -24.1638 2.00000 136 -24.1631 2.00000 137 -24.1624 2.00000 138 -24.1612 2.00000 139 -24.1599 2.00000 140 -24.1588 2.00000 141 -24.1577 2.00000 142 -24.1573 2.00000 143 -24.1553 2.00000 144 -24.1545 2.00000 145 -24.1539 2.00000 146 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.39570 E6 (eV) : -16.6729 E8 (eV) : -12.7228 % E8 : 43.28 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 494265.02880494274.77368************ 4.86173 -52.14346 0.62111 Hartree513963.91906513937.32520************ 1.65700 -31.43628 0.26477 E(xc) -4067.22640 -4067.84637 -4076.52771 0.00603 -0.17238 0.00044 Local ************************************ -6.34415 83.78489 -0.88398 n-local 5119.56203 5142.40083 5203.69654 0.16469 2.02570 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1.61208 -0.007609 -0.072894 0.152425 7.64128 6.68066 4.78332 0.029704 -0.144040 -0.230461 6.12739 9.52517 4.76404 0.031496 -0.139679 -0.084409 10.70876 6.68400 1.61653 0.023995 -0.054170 0.092857 9.18086 9.50617 1.60616 -0.015725 -0.049234 0.146025 10.71954 6.68058 4.78391 -0.041194 -0.108791 -0.224014 9.18107 9.51859 4.75572 -0.015038 -0.129197 -0.156211 3.07467 1.26546 9.32196 0.006035 0.001700 0.054090 1.03905 3.16034 11.84866 -0.011592 -0.054742 0.012077 7.14896 1.26913 9.30035 -0.000326 0.003566 0.129813 5.11384 3.16156 11.84846 0.007040 -0.058690 0.006432 11.22787 1.26863 9.30082 -0.001608 0.000472 0.127163 9.18862 3.15768 11.84369 0.002633 -0.072290 0.009994 3.07583 5.06609 9.28740 0.004449 -0.088255 0.178739 1.03250 6.93631 11.84109 0.027197 0.001057 -0.000154 7.15307 5.05858 9.28196 0.000238 -0.047948 0.192295 5.11776 6.93776 11.83984 -0.030118 -0.004390 -0.007172 11.22635 5.05748 9.28328 -0.006222 -0.045645 0.191733 9.18767 6.93511 11.84641 0.003893 -0.000430 -0.000208 3.07278 8.84634 9.28022 0.008743 -0.011839 0.212009 1.03914 10.72146 11.85019 -0.007833 0.020803 0.050588 7.14985 8.85259 9.30100 0.005809 -0.058412 0.116503 5.11118 10.72172 11.84888 0.004497 0.023818 0.052866 11.22586 8.85112 9.30174 -0.007850 -0.054743 0.118285 9.18806 10.73005 11.84713 0.004710 0.027056 0.050405 1.01245 3.07620 7.91622 0.072724 0.010780 0.137031 3.07308 1.24423 13.24621 0.001960 -0.003463 -0.103963 5.13792 3.07632 7.91521 -0.071840 0.008362 0.141965 7.14932 1.24702 13.25182 0.003290 -0.010286 -0.116792 9.18804 3.09845 7.89839 -0.000627 -0.081170 0.281448 11.22416 1.24695 13.25189 0.001656 -0.011074 -0.116784 1.04805 6.83730 7.92137 -0.076489 0.146500 0.223426 3.07723 5.05105 13.24589 -0.000983 -0.030146 -0.076928 5.10038 6.83763 7.91917 0.082788 0.145418 0.229449 7.15870 5.03523 13.24559 -0.014600 -0.003367 -0.077870 9.18862 6.83556 7.92340 -0.002065 0.132648 0.094421 11.22216 5.03352 13.24466 0.009656 -0.001291 -0.074636 1.03775 10.64173 7.91309 0.025928 0.098478 0.116480 3.07347 8.83867 13.25432 0.002897 -0.023283 -0.109670 5.10978 10.64086 7.91134 -0.020627 0.101144 0.121725 7.15768 8.84544 13.24993 -0.011692 -0.037650 -0.099710 9.18828 10.59810 7.92387 -0.000952 0.233626 0.115027 11.22145 8.84517 13.25044 0.009943 -0.036604 -0.100273 3.07680 3.15308 10.61415 -0.008685 -0.076808 -0.045280 1.03725 1.25046 10.55813 0.016482 -0.033713 -0.178713 7.15006 3.14160 10.60641 -0.002424 -0.004279 -0.052791 5.11224 1.25009 10.55793 -0.005108 -0.030971 -0.178075 11.22746 3.14093 10.60670 -0.001013 -0.001227 -0.048963 9.18812 1.25134 10.54167 -0.001242 -0.032513 -0.136296 3.07590 6.92890 10.60474 -0.002768 0.024122 -0.055974 1.03954 5.04105 10.54185 -0.016129 -0.017630 -0.107076 7.15126 6.92703 10.61241 0.002314 0.018107 -0.057003 5.11209 5.04135 10.54084 0.019822 -0.010778 -0.100959 11.22624 6.92593 10.61359 -0.003251 0.018922 -0.059061 9.18889 5.04017 10.54322 -0.003948 -0.029599 -0.128632 3.07566 10.70834 10.60886 -0.009563 0.067189 -0.061869 1.03969 8.82786 10.54347 -0.005915 -0.036161 -0.131131 7.14903 10.72003 10.60779 -0.005693 0.003366 -0.047213 5.11008 8.82905 10.54179 0.011474 -0.042771 -0.125871 11.22799 10.71989 10.60697 0.002392 0.004608 -0.038639 9.18933 8.82759 10.55342 -0.007059 -0.032403 -0.154744 ----------------------------------------------------------------------------------- total drift: 0.000526 0.035039 0.016626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1112693126 eV energy without entropy= -665.1112693126 energy(sigma->0) = -665.11126931 d Force = 0.5339561E-02[ 0.546E-02, 0.522E-02] d Energy = 0.5198025E-02 0.142E-03 d Force = 0.2140301E+03[ 0.214E+03, 0.214E+03] d Ewald = 0.2140301E+03 0.708E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 52 ------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6304 total energy-change (2. order) :-0.3445447E-02 (-0.1108234E-01) number of electron 920.0000004 magnetization augmentation part 141.1912154 magnetization free energy = -0.635719024542E+03 energy without entropy= -0.635719024542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6764 total energy-change (2. order) :-0.4565705E-03 (-0.6279684E-03) number of electron 920.0000004 magnetization augmentation part 141.1918054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 1.1417 free energy = -0.635719481112E+03 energy without entropy= -0.635719481112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8009 total energy-change (2. order) :-0.1924964E-03 (-0.1935325E-03) number of electron 920.0000004 magnetization augmentation part 141.1917418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7017 0.8157 0.5878 free energy = -0.635719673608E+03 energy without entropy= -0.635719673608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6790 total energy-change (2. order) : 0.1626366E-05 (-0.1121846E-04) number of electron 920.0000004 magnetization augmentation part 141.1917093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9349 1.0868 1.0868 0.6312 free energy = -0.635719671982E+03 energy without entropy= -0.635719671982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6135 total energy-change (2. order) : 0.8854433E-05 (-0.4119808E-05) number of electron 920.0000004 magnetization augmentation part 141.1916531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 1.5075 1.5075 0.8873 0.6057 free energy = -0.635719663128E+03 energy without entropy= -0.635719663128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5640 total energy-change (2. order) :-0.4347137E-05 (-0.3294028E-05) number of electron 920.0000004 magnetization augmentation part 141.1916531 magnetization free energy = -0.635719667475E+03 energy without entropy= -0.635719667475E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6709 2 -72.6754 3 -72.6708 4 -72.6707 5 -72.6617 6 -72.6746 7 -72.6614 8 -72.6785 9 -72.6761 10 -72.6603 11 -72.6753 12 -72.6591 13 -72.6711 14 -72.6594 15 -72.6714 16 -72.6629 17 -92.0846 18 -92.0809 19 -92.0865 20 -92.0766 21 -92.0854 22 -92.0813 23 -92.0867 24 -92.0935 25 -92.0852 26 -92.0819 27 -92.1074 28 -92.0725 29 -92.0861 30 -92.0760 31 -92.1064 32 -92.0702 33 -92.0742 34 -92.0819 35 -92.0892 36 -92.0957 37 -92.0729 38 -92.0780 39 -92.0882 40 -92.1071 41 -92.0940 42 -92.0815 43 -92.0808 44 -92.0954 45 -92.0921 46 -92.0809 47 -92.0823 48 -92.0836 49-112.4350 50-112.3677 51-112.4394 52-112.3681 53-112.4360 54-112.3577 55-112.4159 56-112.3662 57-112.4247 58-112.3684 59-112.4224 60-112.3612 61-112.4470 62-112.3698 63-112.4258 64-112.3687 65-112.4225 66-112.3653 67 -95.9575 68 -95.8117 69 -95.9549 70 -95.7922 71 -95.9613 72 -95.7920 73 -96.0097 74 -95.8358 75 -96.0046 76 -95.8489 77 -95.9861 78 -95.8478 79 -95.9699 80 -95.8124 81 -95.9654 82 -95.8284 83 -95.9821 84 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2.00000 33 -38.8535 2.00000 34 -38.8515 2.00000 35 -38.8499 2.00000 36 -38.8493 2.00000 37 -38.8462 2.00000 38 -38.8459 2.00000 39 -38.8337 2.00000 40 -38.8311 2.00000 41 -38.8309 2.00000 42 -38.8307 2.00000 43 -38.8283 2.00000 44 -38.8279 2.00000 45 -38.8234 2.00000 46 -38.8131 2.00000 47 -38.8122 2.00000 48 -38.8095 2.00000 49 -38.8089 2.00000 50 -38.8087 2.00000 51 -38.8085 2.00000 52 -38.8011 2.00000 53 -38.8004 2.00000 54 -38.7998 2.00000 55 -38.7996 2.00000 56 -38.7883 2.00000 57 -38.7882 2.00000 58 -38.7862 2.00000 59 -38.7857 2.00000 60 -38.7713 2.00000 61 -38.6858 2.00000 62 -38.6571 2.00000 63 -38.6560 2.00000 64 -38.6261 2.00000 65 -24.4094 2.00000 66 -24.3987 2.00000 67 -24.3962 2.00000 68 -24.3935 2.00000 69 -24.3933 2.00000 70 -24.3903 2.00000 71 -24.3875 2.00000 72 -24.3760 2.00000 73 -24.3753 2.00000 74 -24.3574 2.00000 75 -24.3553 2.00000 76 -24.3549 2.00000 77 -24.3541 2.00000 78 -24.3026 2.00000 79 -24.3006 2.00000 80 -24.2934 2.00000 81 -24.2929 2.00000 82 -24.2615 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131 -24.1677 2.00000 132 -24.1664 2.00000 133 -24.1662 2.00000 134 -24.1646 2.00000 135 -24.1637 2.00000 136 -24.1628 2.00000 137 -24.1607 2.00000 138 -24.1596 2.00000 139 -24.1591 2.00000 140 -24.1586 2.00000 141 -24.1578 2.00000 142 -24.1572 2.00000 143 -24.1563 2.00000 144 -24.1554 2.00000 145 -24.1549 2.00000 146 -24.1525 2.00000 147 -24.1506 2.00000 148 -24.1480 2.00000 149 -24.1462 2.00000 150 -24.1445 2.00000 151 -24.1437 2.00000 152 -24.1407 2.00000 153 -24.1387 2.00000 154 -24.1322 2.00000 155 -20.5638 2.00000 156 -19.9613 2.00000 157 -19.9594 2.00000 158 -19.8584 2.00000 159 -19.8491 2.00000 160 -19.4342 2.00000 161 -19.4318 2.00000 162 -19.4264 2.00000 163 -19.4202 2.00000 164 -18.7868 2.00000 165 -18.7844 2.00000 166 -18.7772 2.00000 167 -18.7729 2.00000 168 -18.7671 2.00000 169 -18.7651 2.00000 170 -18.6275 2.00000 171 -18.6232 2.00000 172 -18.2320 2.00000 173 -15.7916 2.00000 174 -15.5688 2.00000 175 -15.5656 2.00000 176 -15.5314 2.00000 177 -15.5199 2.00000 178 -15.4999 2.00000 179 -15.4012 2.00000 180 -15.3947 2.00000 181 -15.3936 2.00000 182 -15.3728 2.00000 183 -15.3693 2.00000 184 -15.3597 2.00000 185 -15.3578 2.00000 186 -15.3248 2.00000 187 -15.2894 2.00000 188 -15.2180 2.00000 189 -15.2094 2.00000 190 -15.1837 2.00000 191 -15.1761 2.00000 192 -14.6131 2.00000 193 -14.6126 2.00000 194 -14.5462 2.00000 195 -14.5338 2.00000 196 -13.9218 2.00000 197 -13.9209 2.00000 198 -13.9098 2.00000 199 -13.9081 2.00000 200 -13.8043 2.00000 201 -13.5306 2.00000 202 -13.5247 2.00000 203 -13.4732 2.00000 204 -13.4721 2.00000 205 -13.4207 2.00000 206 -13.2428 2.00000 207 -13.2388 2.00000 208 -13.2305 2.00000 209 -13.2294 2.00000 210 -13.2036 2.00000 211 -13.1572 2.00000 212 -13.1492 2.00000 213 -13.1439 2.00000 214 -13.1322 2.00000 215 -13.0520 2.00000 216 -13.0518 2.00000 217 -12.9386 2.00000 218 -12.9381 2.00000 219 -12.9144 2.00000 220 -12.9007 2.00000 221 -12.8827 2.00000 222 -12.8753 2.00000 223 -12.0509 2.00000 224 -12.0506 2.00000 225 -12.0449 2.00000 226 -12.0443 2.00000 227 -11.8230 2.00000 228 -11.8176 2.00000 229 -11.7724 2.00000 230 -11.7717 2.00000 231 -11.6136 2.00000 232 -11.3707 2.00000 233 -11.3674 2.00000 234 -11.3629 2.00000 235 -11.3578 2.00000 236 -10.7022 2.00000 237 -10.7010 2.00000 238 -10.6443 2.00000 239 -10.6379 2.00000 240 -9.4909 2.00000 241 -7.2485 2.00000 242 -7.0934 2.00000 243 -7.0870 2.00000 244 -7.0428 2.00000 245 -6.9587 2.00000 246 -6.9547 2.00000 247 -6.9490 2.00000 248 -6.9479 2.00000 249 -6.8474 2.00000 250 -6.5064 2.00000 251 -6.4954 2.00000 252 -6.4591 2.00000 253 -6.4543 2.00000 254 -6.4278 2.00000 255 -6.3578 2.00000 256 -6.3571 2.00000 257 -6.2960 2.00000 258 -6.2952 2.00000 259 -6.2190 2.00000 260 -6.2183 2.00000 261 -6.1957 2.00000 262 -6.1855 2.00000 263 -6.1686 2.00000 264 -6.1677 2.00000 265 -6.1674 2.00000 266 -6.1647 2.00000 267 -6.1508 2.00000 268 -6.1493 2.00000 269 -6.1029 2.00000 270 -6.1026 2.00000 271 -6.0946 2.00000 272 -6.0941 2.00000 273 -6.0889 2.00000 274 -6.0857 2.00000 275 -6.0077 2.00000 276 -6.0044 2.00000 277 -5.8690 2.00000 278 -5.8622 2.00000 279 -5.8326 2.00000 280 -5.8314 2.00000 281 -5.7495 2.00000 282 -5.6888 2.00000 283 -5.6869 2.00000 284 -5.6705 2.00000 285 -5.6649 2.00000 286 -5.4205 2.00000 287 -5.4118 2.00000 288 -5.3244 2.00000 289 -5.3166 2.00000 290 -5.2253 2.00000 291 -5.2240 2.00000 292 -5.1577 2.00000 293 -5.0932 2.00000 294 -5.0898 2.00000 295 -5.0820 2.00000 296 -5.0786 2.00000 297 -5.0633 2.00000 298 -5.0561 2.00000 299 -5.0070 2.00000 300 -5.0057 2.00000 301 -4.9869 2.00000 302 -4.9850 2.00000 303 -4.9761 2.00000 304 -4.9757 2.00000 305 -4.9617 2.00000 306 -4.9516 2.00000 307 -4.9145 2.00000 308 -4.9086 2.00000 309 -4.8466 2.00000 310 -4.8441 2.00000 311 -4.7845 2.00000 312 -4.7815 2.00000 313 -4.7665 2.00000 314 -4.7449 2.00000 315 -4.7318 2.00000 316 -4.7218 2.00000 317 -4.6875 2.00000 318 -4.6826 2.00000 319 -4.6254 2.00000 320 -4.6237 2.00000 321 -4.5594 2.00000 322 -4.5487 2.00000 323 -4.5370 2.00000 324 -4.5340 2.00000 325 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-0.082 -0.045 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -29.39352 E6 (eV) : -16.6716 E8 (eV) : -12.7219 % E8 : 43.28 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1335.85435 1335.85435 1335.85435 Ewald 494185.20523494194.96068************ 4.86973 -51.66616 0.62725 Hartree513883.44013513856.85283************ 1.65955 -31.15432 0.26839 E(xc) -4067.22878 -4067.84876 -4076.53578 0.00604 -0.17080 0.00045 Local ************************************ -6.35433 83.02984 -0.89368 n-local 5119.56887 5142.40086 5203.70113 0.16495 2.01386 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0.173E+00 -.820E+01 -.924E+03 -.173E+00 0.923E+01 0.928E+03 -.580E-02 -.102E+01 -.376E+01 -.775E-04 0.420E-03 -.309E-03 0.141E+01 0.103E+01 -.847E+03 -.167E+01 -.913E+00 0.843E+03 0.267E+00 -.156E+00 0.339E+01 -.202E-04 -.142E-03 -.693E-04 -.449E-01 -.812E+01 -.924E+03 0.452E-01 0.911E+01 0.927E+03 0.210E-02 -.994E+00 -.376E+01 0.567E-04 0.421E-03 -.307E-03 0.351E+00 0.134E+01 -.852E+03 -.383E+00 -.124E+01 0.849E+03 0.250E-01 -.133E+00 0.327E+01 -.138E-04 -.181E-03 0.299E-03 ----------------------------------------------------------------------------------------------- 0.198E+00 0.374E+01 0.312E+01 0.225E-12 -.742E-12 -.523E-11 -.198E+00 -.375E+01 -.288E+01 -.728E-04 0.174E-01 -.238E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53811 4.80285 3.20992 0.076287 -0.156939 -0.458437 0.00536 1.96457 3.18208 0.091780 -0.085402 0.212583 4.59194 4.80139 3.20833 0.081099 -0.127048 -0.412954 3.06803 1.96172 3.17049 -0.019190 -0.097421 0.304364 7.65169 4.80850 3.17582 -0.047825 -0.048698 0.282525 6.12998 1.96431 3.18388 -0.090731 -0.094839 0.165787 10.70836 4.80979 3.18284 0.077693 -0.071596 0.084120 9.17981 1.96808 3.20751 0.027153 -0.130390 -0.408990 1.53769 10.48647 3.19641 0.016847 0.130818 -0.178202 0.01600 7.63387 3.19657 -0.086026 0.266710 -0.184745 4.59731 10.48664 3.19480 -0.019964 0.113280 -0.118999 3.06598 7.63550 3.18557 0.056166 0.313848 -0.306623 7.65310 10.47960 3.17891 0.012389 0.082533 0.117579 6.11639 7.63247 3.19846 0.147304 0.275926 -0.227937 10.70616 10.48022 3.17839 0.040003 0.084498 0.130340 9.17946 7.62868 3.20004 0.041446 0.293486 0.024071 1.53081 0.99211 1.60636 0.035979 -0.054508 0.129289 0.01547 3.83620 1.60862 -0.003044 0.078855 0.221861 1.54111 0.99454 4.75817 -0.006851 0.053585 -0.147211 0.00225 3.83088 4.77156 -0.073551 0.072042 -0.218001 4.60402 0.99039 1.60800 -0.019291 -0.031268 0.105658 3.06842 3.83252 1.61047 -0.039271 0.164648 0.280015 4.59445 0.99595 4.75813 0.002331 0.028959 -0.135151 3.06862 3.81508 4.78028 -0.032929 0.094632 -0.143838 7.65635 0.99079 1.61469 0.071148 0.045398 0.133735 6.12003 3.83489 1.60882 -0.044825 0.066858 0.190567 7.65382 0.98243 4.76522 -0.076183 0.035311 -0.034195 6.13362 3.83073 4.77172 0.059617 0.097061 -0.267616 10.70579 0.99169 1.61501 -0.097635 0.041417 0.125330 9.18067 3.84013 1.60470 0.019402 -0.064946 0.161487 10.70726 0.98256 4.76565 0.074795 0.044147 -0.055916 9.18153 3.84501 4.75516 -0.042697 0.115847 -0.196494 1.53605 6.67290 1.60335 0.035857 -0.067746 0.266117 0.01555 9.51657 1.61110 0.004740 -0.060154 0.162100 1.55053 6.67933 4.75339 -0.019846 -0.070497 0.004284 0.00784 9.52746 4.76386 -0.055478 -0.160250 -0.089437 4.60151 6.67175 1.60298 -0.094931 -0.057893 0.277773 3.06754 9.53007 1.61081 -0.007815 -0.101734 0.222247 4.58428 6.67781 4.75436 -0.024381 -0.075369 -0.015106 3.06784 9.53265 4.77086 -0.001246 -0.205445 -0.063003 7.65439 6.68394 1.61706 -0.074026 -0.040097 0.058344 6.11912 9.51588 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3.07348 8.83851 13.25473 0.002797 -0.021834 -0.112903 5.10975 10.64138 7.91205 -0.020285 0.097724 0.115852 7.15763 8.84526 13.25036 -0.011313 -0.036015 -0.103159 9.18829 10.59900 7.92453 -0.000980 0.227198 0.109648 11.22148 8.84500 13.25086 0.009701 -0.035007 -0.103679 3.07680 3.15298 10.61469 -0.008682 -0.075935 -0.045449 1.03727 1.25039 10.55857 0.016339 -0.033518 -0.178065 7.15006 3.14153 10.60701 -0.002439 -0.003858 -0.052933 5.11223 1.25003 10.55837 -0.004983 -0.030809 -0.177407 11.22746 3.14086 10.60729 -0.000974 -0.000907 -0.049061 9.18812 1.25126 10.54221 -0.001223 -0.032235 -0.135936 3.07590 6.92887 10.60535 -0.002804 0.024317 -0.056121 1.03953 5.04098 10.54237 -0.015996 -0.017390 -0.106953 7.15127 6.92701 10.61298 0.002327 0.018311 -0.057130 5.11209 5.04127 10.54137 0.019767 -0.010561 -0.100897 11.22623 6.92591 10.61414 -0.003227 0.019180 -0.059096 9.18889 5.04012 10.54375 -0.003994 -0.029332 -0.128380 3.07567 10.70833 10.60943 -0.009546 0.067103 -0.061731 1.03967 8.82784 10.54399 -0.005914 -0.036000 -0.130793 7.14904 10.72001 10.60837 -0.005744 0.003653 -0.047203 5.11010 8.82902 10.54232 0.011515 -0.042534 -0.125539 11.22797 10.71987 10.60755 0.002460 0.004950 -0.038651 9.18933 8.82757 10.55390 -0.007072 -0.032295 -0.154401 ----------------------------------------------------------------------------------- total drift: 0.000247 0.011823 0.002493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1131842844 eV energy without entropy= -665.1131842844 energy(sigma->0) = -665.11318428 d Force = 0.1989340E-02[ 0.192E-02, 0.206E-02] d Energy = 0.1914972E-02 0.744E-04 d Force = 0.8054628E+02[ 0.805E+02, 0.806E+02] d Ewald = 0.8054628E+02 0.207E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 53 ------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6512 total energy-change (2. order) :-0.1349465E-02 (-0.1384936E-02) number of electron 920.0000004 magnetization augmentation part 141.1915399 magnetization free energy = -0.635721012593E+03 energy without entropy= -0.635721012593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6736 total energy-change (2. order) :-0.5949053E-04 (-0.7742912E-04) number of electron 920.0000004 magnetization augmentation part 141.1917411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 free energy = -0.635721072083E+03 energy without entropy= -0.635721072083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7944 total energy-change (2. order) :-0.2444969E-04 (-0.2363517E-04) number of electron 920.0000004 magnetization augmentation part 141.1917267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7018 0.7598 0.6438 free energy = -0.635721096533E+03 energy without entropy= -0.635721096533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) : 0.7794006E-07 (-0.1461210E-05) number of electron 920.0000004 magnetization augmentation part 141.1917182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8990 1.0491 1.0491 0.5988 free energy = -0.635721096455E+03 energy without entropy= -0.635721096455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4471 total energy-change (2. order) : 0.9177602E-06 (-0.4444491E-06) number of electron 920.0000004 magnetization augmentation part 141.1917182 magnetization free energy = -0.635721095537E+03 energy without entropy= -0.635721095537E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6708 2 -72.6754 3 -72.6708 4 -72.6707 5 -72.6617 6 -72.6745 7 -72.6614 8 -72.6784 9 -72.6761 10 -72.6602 11 -72.6752 12 -72.6591 13 -72.6711 14 -72.6594 15 -72.6714 16 -72.6628 17 -92.0847 18 -92.0810 19 -92.0863 20 -92.0765 21 -92.0855 22 -92.0813 23 -92.0865 24 -92.0934 25 -92.0853 26 -92.0820 27 -92.1072 28 -92.0723 29 -92.0862 30 -92.0761 31 -92.1062 32 -92.0700 33 -92.0743 34 -92.0819 35 -92.0891 36 -92.0955 37 -92.0730 38 -92.0780 39 -92.0881 40 -92.1070 41 -92.0942 42 -92.0815 43 -92.0807 44 -92.0952 45 -92.0922 46 -92.0809 47 -92.0822 48 -92.0835 49-112.4347 50-112.3676 51-112.4392 52-112.3679 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6.93619 11.84178 0.027055 0.001336 0.000875 7.15304 5.05835 9.28281 0.000363 -0.047402 0.191487 5.11770 6.93764 11.84055 -0.029990 -0.004058 -0.006128 11.22636 5.05726 9.28414 -0.006306 -0.045065 0.190763 9.18768 6.93503 11.84707 0.003916 -0.000305 0.000821 3.07280 8.84613 9.28108 0.008745 -0.011487 0.210868 1.03913 10.72141 11.85077 -0.007761 0.020957 0.051621 7.14984 8.85230 9.30172 0.005912 -0.057726 0.115955 5.11121 10.72167 11.84948 0.004394 0.023887 0.053826 11.22589 8.85085 9.30246 -0.007969 -0.054065 0.117686 9.18806 10.72988 11.84773 0.004758 0.027324 0.051607 1.01288 3.07673 7.91716 0.069690 0.008520 0.129629 3.07310 1.24418 13.24682 0.001836 -0.002990 -0.108127 5.13749 3.07685 7.91616 -0.068785 0.006193 0.134483 7.14933 1.24696 13.25241 0.003188 -0.009674 -0.120717 9.18805 3.09870 7.89962 -0.000691 -0.080996 0.270770 11.22418 1.24690 13.25248 0.001550 -0.010445 -0.120716 1.04769 6.83819 7.92244 -0.073639 0.140914 0.214126 3.07721 5.05089 13.24648 -0.000874 -0.028782 -0.081099 5.10077 6.83852 7.92025 0.079796 0.139841 0.220081 7.15863 5.03517 13.24618 -0.014059 -0.002739 -0.082099 9.18862 6.83645 7.92429 -0.002062 0.127163 0.087593 11.22220 5.03347 13.24525 0.009392 -0.000779 -0.078904 1.03781 10.64243 7.91404 0.025310 0.094251 0.109211 3.07348 8.83845 13.25487 0.002777 -0.021532 -0.113403 5.10974 10.64157 7.91230 -0.020194 0.096863 0.114361 7.15762 8.84520 13.25050 -0.011235 -0.035667 -0.103689 9.18829 10.59932 7.92476 -0.000986 0.225533 0.108272 11.22149 8.84494 13.25101 0.009652 -0.034667 -0.104214 3.07679 3.15295 10.61488 -0.008681 -0.075698 -0.045506 1.03727 1.25037 10.55873 0.016300 -0.033489 -0.177852 7.15006 3.14151 10.60722 -0.002443 -0.003768 -0.052970 5.11222 1.25001 10.55853 -0.004950 -0.030789 -0.177189 11.22746 3.14084 10.60750 -0.000966 -0.000851 -0.049085 9.18813 1.25123 10.54240 -0.001218 -0.032180 -0.135838 3.07590 6.92886 10.60557 -0.002817 0.024358 -0.056150 1.03952 5.04095 10.54256 -0.015948 -0.017347 -0.106887 7.15127 6.92700 10.61318 0.002321 0.018361 -0.057155 5.11209 5.04125 10.54155 0.019746 -0.010528 -0.100848 11.22623 6.92590 10.61433 -0.003210 0.019249 -0.059089 9.18890 5.04010 10.54394 -0.004010 -0.029282 -0.128264 3.07567 10.70832 10.60963 -0.009539 0.067060 -0.061684 1.03966 8.82784 10.54417 -0.005913 -0.035982 -0.130674 7.14905 10.72000 10.60857 -0.005766 0.003724 -0.047205 5.11011 8.82901 10.54250 0.011531 -0.042490 -0.125420 11.22797 10.71986 10.60776 0.002484 0.005040 -0.038656 9.18933 8.82756 10.55407 -0.007077 -0.032297 -0.154277 ----------------------------------------------------------------------------------- total drift: 0.000225 0.006389 0.000477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1138478228 eV energy without entropy= -665.1138478228 energy(sigma->0) = -665.11384782 d Force = 0.6680857E-03[ 0.662E-03, 0.674E-03] d Energy = 0.6635384E-03 0.455E-05 d Force = 0.2824317E+02[ 0.282E+02, 0.282E+02] d Ewald = 0.2824317E+02 0.249E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 54 ------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6272 total energy-change (2. order) :-0.5187309E-03 (-0.1861643E-03) number of electron 920.0000004 magnetization augmentation part 141.1916595 magnetization free energy = -0.635721615186E+03 energy without entropy= -0.635721615186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6760 total energy-change (2. order) :-0.8177274E-05 (-0.1023779E-04) number of electron 920.0000004 magnetization augmentation part 141.1917402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0928 1.0928 free energy = -0.635721623363E+03 energy without entropy= -0.635721623363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7755 total energy-change (2. order) :-0.3533743E-05 (-0.3210798E-05) number of electron 920.0000004 magnetization augmentation part 141.1917046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6618 0.7673 0.5563 free energy = -0.635721626897E+03 energy without entropy= -0.635721626897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3694 total energy-change (2. order) :-0.3859168E-07 (-0.2056117E-06) number of electron 920.0000004 magnetization augmentation part 141.1917046 magnetization free energy = -0.635721626935E+03 energy without entropy= -0.635721626935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6709 2 -72.6754 3 -72.6708 4 -72.6708 5 -72.6617 6 -72.6746 7 -72.6615 8 -72.6785 9 -72.6762 10 -72.6603 11 -72.6753 12 -72.6591 13 -72.6712 14 -72.6594 15 -72.6715 16 -72.6629 17 -92.0848 18 -92.0811 19 -92.0863 20 -92.0764 21 -92.0856 22 -92.0815 23 -92.0865 24 -92.0933 25 -92.0854 26 -92.0822 27 -92.1072 28 -92.0723 29 -92.0863 30 -92.0763 31 -92.1062 32 -92.0700 33 -92.0744 34 -92.0821 35 -92.0890 36 -92.0955 37 -92.0732 38 -92.0782 39 -92.0880 40 -92.1070 41 -92.0943 42 -92.0817 43 -92.0806 44 -92.0952 45 -92.0923 46 -92.0811 47 -92.0821 48 -92.0834 49-112.4346 50-112.3675 51-112.4391 52-112.3679 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3696 63-112.4254 64-112.3685 65-112.4221 66-112.3651 67 -95.9571 68 -95.8115 69 -95.9545 70 -95.7921 71 -95.9609 72 -95.7918 73 -96.0092 74 -95.8355 75 -96.0041 76 -95.8486 77 -95.9856 78 -95.8475 79 -95.9695 80 -95.8122 81 -95.9650 82 -95.8281 83 -95.9816 84 -95.8263 85 -76.3869 86 -76.4004 87 -76.3924 88 -76.3988 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3804 97 -76.4142 98 -76.3924 99 -76.4103 100 -76.3908 101 -76.4057 102 -76.3906 E-fermi : -0.2283 XC(G=0): -4.7911 alpha+bet : -5.0783 Fermi energy: -0.2283008904 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6313 2.00000 2 -74.6256 2.00000 3 -74.6225 2.00000 4 -74.6222 2.00000 5 -74.6195 2.00000 6 -74.6179 2.00000 7 -74.6170 2.00000 8 -74.6129 2.00000 9 -74.6124 2.00000 10 -74.6114 2.00000 11 -74.6108 2.00000 12 -74.6083 2.00000 13 -74.6045 2.00000 14 -74.6044 2.00000 15 -74.6011 2.00000 16 -74.5980 2.00000 17 -39.0707 2.00000 18 -39.0460 2.00000 19 -39.0448 2.00000 20 -39.0113 2.00000 21 -39.0109 2.00000 22 -38.9954 2.00000 23 -38.9945 2.00000 24 -38.9436 2.00000 25 -38.9432 2.00000 26 -38.9410 2.00000 27 -38.9404 2.00000 28 -38.9250 2.00000 29 -38.9218 2.00000 30 -38.8862 2.00000 31 -38.8840 2.00000 32 -38.8795 2.00000 33 -38.8535 2.00000 34 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2.00000 180 -15.3942 2.00000 181 -15.3936 2.00000 182 -15.3724 2.00000 183 -15.3688 2.00000 184 -15.3595 2.00000 185 -15.3575 2.00000 186 -15.3245 2.00000 187 -15.2892 2.00000 188 -15.2177 2.00000 189 -15.2092 2.00000 190 -15.1835 2.00000 191 -15.1759 2.00000 192 -14.6132 2.00000 193 -14.6127 2.00000 194 -14.5463 2.00000 195 -14.5339 2.00000 196 -13.9218 2.00000 197 -13.9210 2.00000 198 -13.9099 2.00000 199 -13.9081 2.00000 200 -13.8043 2.00000 201 -13.5306 2.00000 202 -13.5248 2.00000 203 -13.4732 2.00000 204 -13.4721 2.00000 205 -13.4208 2.00000 206 -13.2428 2.00000 207 -13.2388 2.00000 208 -13.2306 2.00000 209 -13.2294 2.00000 210 -13.2036 2.00000 211 -13.1572 2.00000 212 -13.1492 2.00000 213 -13.1439 2.00000 214 -13.1322 2.00000 215 -13.0521 2.00000 216 -13.0518 2.00000 217 -12.9386 2.00000 218 -12.9382 2.00000 219 -12.9145 2.00000 220 -12.9007 2.00000 221 -12.8828 2.00000 222 -12.8754 2.00000 223 -12.0507 2.00000 224 -12.0504 2.00000 225 -12.0447 2.00000 226 -12.0441 2.00000 227 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2.00000 277 -5.8690 2.00000 278 -5.8622 2.00000 279 -5.8325 2.00000 280 -5.8312 2.00000 281 -5.7495 2.00000 282 -5.6885 2.00000 283 -5.6866 2.00000 284 -5.6703 2.00000 285 -5.6647 2.00000 286 -5.4203 2.00000 287 -5.4117 2.00000 288 -5.3244 2.00000 289 -5.3166 2.00000 290 -5.2250 2.00000 291 -5.2237 2.00000 292 -5.1577 2.00000 293 -5.0930 2.00000 294 -5.0896 2.00000 295 -5.0819 2.00000 296 -5.0785 2.00000 297 -5.0632 2.00000 298 -5.0560 2.00000 299 -5.0069 2.00000 300 -5.0056 2.00000 301 -4.9869 2.00000 302 -4.9850 2.00000 303 -4.9762 2.00000 304 -4.9757 2.00000 305 -4.9615 2.00000 306 -4.9514 2.00000 307 -4.9145 2.00000 308 -4.9085 2.00000 309 -4.8463 2.00000 310 -4.8438 2.00000 311 -4.7846 2.00000 312 -4.7816 2.00000 313 -4.7662 2.00000 314 -4.7446 2.00000 315 -4.7316 2.00000 316 -4.7217 2.00000 317 -4.6874 2.00000 318 -4.6825 2.00000 319 -4.6252 2.00000 320 -4.6235 2.00000 321 -4.5592 2.00000 322 -4.5486 2.00000 323 -4.5368 2.00000 324 -4.5339 2.00000 325 -4.4812 2.00000 326 -4.4670 2.00000 327 -4.3223 2.00000 328 -4.3216 2.00000 329 -4.3127 2.00000 330 -4.3103 2.00000 331 -4.2851 2.00000 332 -4.2777 2.00000 333 -4.2627 2.00000 334 -4.2525 2.00000 335 -4.2332 2.00000 336 -4.2256 2.00000 337 -4.1626 2.00000 338 -4.1605 2.00000 339 -4.1597 2.00000 340 -4.1553 2.00000 341 -4.0957 2.00000 342 -4.0943 2.00000 343 -4.0444 2.00000 344 -4.0300 2.00000 345 -3.8990 2.00000 346 -3.8946 2.00000 347 -3.8687 2.00000 348 -3.8243 2.00000 349 -3.7907 2.00000 350 -3.7831 2.00000 351 -3.7575 2.00000 352 -3.7086 2.00000 353 -3.7043 2.00000 354 -3.6782 2.00000 355 -3.6750 2.00000 356 -3.6622 2.00000 357 -3.6490 2.00000 358 -3.6432 2.00000 359 -3.6402 2.00000 360 -3.6159 2.00000 361 -3.6099 2.00000 362 -3.6062 2.00000 363 -3.6058 2.00000 364 -3.5785 2.00000 365 -3.5761 2.00000 366 -3.5599 2.00000 367 -3.5354 2.00000 368 -3.5090 2.00000 369 -3.5055 2.00000 370 -3.4947 2.00000 371 -3.4928 2.00000 372 -3.4860 2.00000 373 -3.4347 2.00000 374 -3.4263 2.00000 375 -3.3855 2.00000 376 -3.3702 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-.847E+03 -.167E+01 -.915E+00 0.843E+03 0.267E+00 -.155E+00 0.339E+01 -.915E-04 0.154E-03 -.200E-02 -.459E-01 -.809E+01 -.924E+03 0.462E-01 0.909E+01 0.927E+03 0.219E-02 -.990E+00 -.376E+01 0.387E-04 0.911E-05 -.212E-02 0.350E+00 0.135E+01 -.852E+03 -.382E+00 -.125E+01 0.849E+03 0.248E-01 -.132E+00 0.327E+01 -.493E-06 0.134E-03 -.192E-02 ----------------------------------------------------------------------------------------------- 0.199E+00 0.378E+01 0.286E+01 -.238E-13 0.116E-11 -.292E-10 -.199E+00 -.377E+01 -.292E+01 0.419E-04 -.292E-02 0.574E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20959 0.076337 -0.157025 -0.458899 0.00536 1.96455 3.18181 0.091911 -0.085257 0.212809 4.59194 4.80139 3.20800 0.081256 -0.127125 -0.413298 3.06803 1.96172 3.17023 -0.019235 -0.097298 0.304593 7.65170 4.80850 3.17548 -0.047947 -0.048989 0.283179 6.12997 1.96430 3.18361 -0.090856 -0.094769 0.166048 10.70835 4.80979 3.18251 0.077793 -0.071926 0.084487 9.17980 1.96806 3.20725 0.027209 -0.130249 -0.409364 1.53769 10.48647 3.19616 0.016887 0.130883 -0.178322 0.01599 7.63388 3.19625 -0.086155 0.266682 -0.184915 4.59731 10.48663 3.19455 -0.020047 0.113335 -0.119105 3.06598 7.63551 3.18529 0.056251 0.313667 -0.307431 7.65310 10.47961 3.17867 0.012423 0.082477 0.117553 6.11639 7.63248 3.19814 0.147461 0.275882 -0.228108 10.70616 10.48023 3.17815 0.040049 0.084429 0.130376 9.17945 7.62869 3.19970 0.041504 0.293631 0.024704 1.53082 0.99210 1.60610 0.035914 -0.054477 0.130212 0.01545 3.83617 1.60832 -0.002784 0.078792 0.222361 1.54111 0.99453 4.75794 -0.006937 0.053876 -0.146828 0.00227 3.83091 4.77121 -0.073802 0.071855 -0.216230 4.60401 0.99038 1.60773 -0.019209 -0.031254 0.106537 3.06842 3.83250 1.61017 -0.039272 0.164484 0.280628 4.59444 0.99593 4.75790 0.002454 0.029258 -0.134803 3.06862 3.81515 4.77993 -0.032895 0.094150 -0.142252 7.65635 0.99078 1.61442 0.071137 0.045392 0.134668 6.12006 3.83486 1.60852 -0.045246 0.066848 0.191075 7.65382 0.98245 4.76496 -0.076353 0.035264 -0.033285 6.13360 3.83076 4.77138 0.059800 0.096955 -0.266005 10.70580 0.99168 1.61473 -0.097643 0.041411 0.126231 9.18067 3.84008 1.60440 0.019508 -0.064798 0.161939 10.70726 0.98258 4.76539 0.074945 0.044091 -0.055101 9.18154 3.84501 4.75480 -0.042763 0.115936 -0.194095 1.53607 6.67291 1.60304 0.035619 -0.067550 0.266743 0.01555 9.51659 1.61083 0.004761 -0.059915 0.162982 1.55052 6.67931 4.75299 -0.020080 -0.070264 0.007780 0.00785 9.52742 4.76359 -0.055575 -0.159750 -0.088290 4.60149 6.67176 1.60267 -0.094695 -0.057746 0.278417 3.06754 9.53004 1.61055 -0.007769 -0.101035 0.222933 4.58429 6.67779 4.75397 -0.024243 -0.075208 -0.011797 3.06784 9.53259 4.77057 -0.001241 -0.204784 -0.061658 7.65438 6.68392 1.61676 -0.074040 -0.039623 0.058465 6.11913 9.51590 1.61123 -0.007928 -0.072259 0.155150 7.64135 6.68057 4.78217 0.029451 -0.142878 -0.225042 6.12736 9.52504 4.76319 0.031641 -0.138156 -0.080618 10.70879 6.68393 1.61560 0.023761 -0.052716 0.093528 9.18086 9.50632 1.60533 -0.015672 -0.049230 0.148389 10.71946 6.68048 4.78274 -0.040925 -0.107415 -0.218295 9.18107 9.51849 4.75494 -0.015012 -0.128077 -0.153200 3.07467 1.26519 9.32257 0.006011 0.001982 0.054122 1.03901 3.16007 11.84934 -0.011548 -0.054104 0.013284 7.14901 1.26880 9.30115 -0.000455 0.003884 0.129513 5.11385 3.16128 11.84915 0.007019 -0.058014 0.007644 11.22782 1.26832 9.30162 -0.001457 0.000757 0.126933 9.18862 3.15748 11.84442 0.002636 -0.071629 0.011233 3.07582 5.06572 9.28829 0.004444 -0.087323 0.178297 1.03257 6.93618 11.84185 0.027034 0.001390 0.001063 7.15303 5.05833 9.28290 0.000367 -0.047376 0.191670 5.11769 6.93763 11.84061 -0.029972 -0.003997 -0.005921 11.22636 5.05723 9.28422 -0.006310 -0.045033 0.190931 9.18768 6.93502 11.84713 0.003915 -0.000255 0.000968 3.07280 8.84611 9.28116 0.008750 -0.011488 0.211063 1.03913 10.72141 11.85083 -0.007754 0.020990 0.051775 7.14984 8.85227 9.30179 0.005928 -0.057697 0.116109 5.11121 10.72166 11.84954 0.004380 0.023914 0.053969 11.22589 8.85082 9.30253 -0.007983 -0.054037 0.117836 9.18806 10.72986 11.84779 0.004763 0.027405 0.051736 1.01292 3.07678 7.91725 0.069242 0.008171 0.128470 3.07310 1.24418 13.24688 0.001818 -0.002923 -0.108798 5.13745 3.07690 7.91625 -0.068331 0.005851 0.133310 7.14934 1.24695 13.25247 0.003179 -0.009589 -0.121365 9.18805 3.09872 7.89974 -0.000700 -0.081001 0.269195 11.22419 1.24689 13.25254 0.001531 -0.010358 -0.121364 1.04765 6.83828 7.92254 -0.073232 0.140107 0.212741 3.07720 5.05088 13.24654 -0.000858 -0.028594 -0.081771 5.10081 6.83861 7.92035 0.079370 0.139038 0.218688 7.15863 5.03516 13.24624 -0.013985 -0.002651 -0.082787 9.18862 6.83653 7.92438 -0.002059 0.126371 0.086507 11.22220 5.03347 13.24531 0.009356 -0.000707 -0.079595 1.03782 10.64250 7.91413 0.025227 0.093647 0.108077 3.07349 8.83843 13.25493 0.002760 -0.021280 -0.114015 5.10973 10.64164 7.91239 -0.020137 0.096247 0.113212 7.15761 8.84517 13.25056 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-0.042430 -0.125441 11.22796 10.71985 10.60783 0.002496 0.005108 -0.038726 9.18933 8.82756 10.55413 -0.007079 -0.032254 -0.154291 ----------------------------------------------------------------------------------- total drift: 0.000178 0.001969 -0.001947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1140944365 eV energy without entropy= -665.1140944365 energy(sigma->0) = -665.11409444 d Force = 0.2450759E-03[ 0.243E-03, 0.247E-03] d Energy = 0.2466137E-03-0.154E-05 d Force = 0.1052205E+02[ 0.105E+02, 0.105E+02] d Ewald = 0.1052205E+02 0.251E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 55 ------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6304 total energy-change (2. order) :-0.1985219E-03 (-0.2668918E-04) number of electron 920.0000004 magnetization augmentation part 141.1917089 magnetization free energy = -0.635721825419E+03 energy without entropy= -0.635721825419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6511 total energy-change (2. order) :-0.1360095E-05 (-0.1359786E-05) number of electron 920.0000004 magnetization augmentation part 141.1917260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 0.9595 free energy = -0.635721826779E+03 energy without entropy= -0.635721826779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5059 total energy-change (2. order) :-0.5305337E-06 (-0.3846801E-06) number of electron 920.0000004 magnetization augmentation part 141.1917260 magnetization free energy = -0.635721827309E+03 energy without entropy= -0.635721827309E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6709 2 -72.6755 3 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87 -76.3924 88 -76.3988 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3804 97 -76.4142 98 -76.3924 99 -76.4103 100 -76.3908 101 -76.4057 102 -76.3907 E-fermi : -0.2309 XC(G=0): -4.7909 alpha+bet : -5.0783 Fermi energy: -0.2309080870 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6313 2.00000 2 -74.6256 2.00000 3 -74.6225 2.00000 4 -74.6222 2.00000 5 -74.6196 2.00000 6 -74.6180 2.00000 7 -74.6170 2.00000 8 -74.6130 2.00000 9 -74.6125 2.00000 10 -74.6114 2.00000 11 -74.6108 2.00000 12 -74.6083 2.00000 13 -74.6045 2.00000 14 -74.6044 2.00000 15 -74.6012 2.00000 16 -74.5980 2.00000 17 -39.0707 2.00000 18 -39.0460 2.00000 19 -39.0448 2.00000 20 -39.0114 2.00000 21 -39.0110 2.00000 22 -38.9955 2.00000 23 -38.9945 2.00000 24 -38.9436 2.00000 25 -38.9433 2.00000 26 -38.9410 2.00000 27 -38.9405 2.00000 28 -38.9250 2.00000 29 -38.9218 2.00000 30 -38.8863 2.00000 31 -38.8841 2.00000 32 -38.8796 2.00000 33 -38.8535 2.00000 34 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-0.042441 -0.125375 11.22796 10.71985 10.60786 0.002499 0.005101 -0.038692 9.18933 8.82756 10.55415 -0.007079 -0.032272 -0.154221 ----------------------------------------------------------------------------------- total drift: 0.000164 0.003258 -0.013290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1141873043 eV energy without entropy= -665.1141873043 energy(sigma->0) = -665.11418730 d Force = 0.9170535E-04[ 0.915E-04, 0.919E-04] d Energy = 0.9286782E-04-0.116E-05 d Force = 0.3972181E+01[ 0.397E+01, 0.397E+01] d Ewald = 0.3972181E+01-0.140E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 56 ------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) :-0.7658232E-04 (-0.4352563E-05) number of electron 920.0000004 magnetization augmentation part 141.1917319 magnetization free energy = -0.635721903361E+03 energy without entropy= -0.635721903361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4233 total energy-change (2. order) :-0.3895693E-06 (-0.2766370E-06) number of electron 920.0000004 magnetization augmentation part 141.1917319 magnetization free energy = -0.635721903751E+03 energy without entropy= -0.635721903751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6709 2 -72.6755 3 -72.6709 4 -72.6708 5 -72.6618 6 -72.6746 7 -72.6615 8 -72.6786 9 -72.6762 10 -72.6603 11 -72.6753 12 -72.6592 13 -72.6712 14 -72.6595 15 -72.6715 16 -72.6630 17 -92.0848 18 -92.0811 19 -92.0864 20 -92.0766 21 -92.0856 22 -92.0815 23 -92.0866 24 -92.0935 25 -92.0854 26 -92.0822 27 -92.1073 28 -92.0724 29 -92.0863 30 -92.0763 31 -92.1063 32 -92.0702 33 -92.0744 34 -92.0821 35 -92.0892 36 -92.0956 37 -92.0732 38 -92.0782 39 -92.0882 40 -92.1071 41 -92.0943 42 -92.0817 43 -92.0808 44 -92.0953 45 -92.0923 46 -92.0811 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 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----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076347 -0.157053 -0.458967 0.00536 1.96455 3.18177 0.091928 -0.085250 0.212831 4.59194 4.80139 3.20796 0.081273 -0.127151 -0.413351 3.06803 1.96172 3.17019 -0.019242 -0.097285 0.304616 7.65170 4.80850 3.17543 -0.047964 -0.049033 0.283264 6.12997 1.96430 3.18357 -0.090872 -0.094772 0.166075 10.70835 4.80979 3.18246 0.077806 -0.071975 0.084530 9.17980 1.96806 3.20721 0.027216 -0.130245 -0.409419 1.53769 10.48647 3.19613 0.016894 0.130883 -0.178346 0.01599 7.63388 3.19621 -0.086176 0.266676 -0.184945 4.59731 10.48663 3.19452 -0.020060 0.113334 -0.119126 3.06597 7.63551 3.18525 0.056263 0.313645 -0.307556 7.65310 10.47962 3.17864 0.012425 0.082467 0.117539 6.11639 7.63249 3.19810 0.147486 0.275873 -0.228136 10.70616 10.48023 3.17811 0.040057 0.084416 0.130371 9.17945 7.62869 3.19965 0.041512 0.293638 0.024787 1.53082 0.99210 1.60606 0.035913 -0.054484 0.130210 0.01545 3.83617 1.60827 -0.002755 0.078767 0.222284 1.54111 0.99453 4.75791 -0.006944 0.053909 -0.146889 0.00227 3.83091 4.77116 -0.073835 0.071833 -0.216148 4.60401 0.99038 1.60769 -0.019204 -0.031263 0.106531 3.06842 3.83250 1.61013 -0.039272 0.164440 0.280572 4.59444 0.99593 4.75787 0.002464 0.029292 -0.134867 3.06862 3.81516 4.77988 -0.032892 0.094094 -0.142187 7.65635 0.99078 1.61438 0.071135 0.045371 0.134668 6.12006 3.83486 1.60848 -0.045294 0.066829 0.190998 7.65382 0.98245 4.76492 -0.076376 0.035252 -0.033278 6.13360 3.83077 4.77133 0.059823 0.096945 -0.265943 10.70580 0.99168 1.61469 -0.097643 0.041391 0.126226 9.18067 3.84007 1.60436 0.019520 -0.064798 0.161859 10.70726 0.98258 4.76536 0.074964 0.044077 -0.055105 9.18154 3.84501 4.75475 -0.042772 0.115949 -0.193940 1.53607 6.67291 1.60300 0.035595 -0.067529 0.266679 0.01555 9.51659 1.61079 0.004758 -0.059885 0.162969 1.55052 6.67930 4.75293 -0.020112 -0.070237 0.008069 0.00786 9.52741 4.76355 -0.055591 -0.159703 -0.088264 4.60148 6.67177 1.60262 -0.094672 -0.057731 0.278356 3.06753 9.53004 1.61051 -0.007764 -0.100965 0.222904 4.58429 6.67779 4.75391 -0.024225 -0.075189 -0.011530 3.06784 9.53258 4.77053 -0.001240 -0.204718 -0.061603 7.65438 6.68392 1.61672 -0.074044 -0.039583 0.058332 6.11914 9.51590 1.61119 -0.007935 -0.072234 0.155134 7.64135 6.68057 4.78212 0.029443 -0.142836 -0.224972 6.12736 9.52503 4.76315 0.031650 -0.138108 -0.080587 10.70879 6.68393 1.61555 0.023754 -0.052676 0.093405 9.18086 9.50633 1.60529 -0.015671 -0.049219 0.148362 10.71946 6.68047 4.78269 -0.040917 -0.107364 -0.218213 9.18107 9.51849 4.75490 -0.015012 -0.128041 -0.153196 3.07467 1.26518 9.32260 0.006011 0.002016 0.054105 1.03901 3.16006 11.84938 -0.011547 -0.054114 0.013367 7.14901 1.26879 9.30119 -0.000454 0.003925 0.129471 5.11386 3.16127 11.84918 0.007019 -0.058020 0.007724 11.22782 1.26830 9.30165 -0.001460 0.000798 0.126896 9.18862 3.15747 11.84445 0.002633 -0.071663 0.011380 3.07582 5.06570 9.28833 0.004444 -0.087272 0.178297 1.03258 6.93618 11.84188 0.027032 0.001388 0.001155 7.15303 5.05832 9.28294 0.000373 -0.047326 0.191631 5.11769 6.93762 11.84065 -0.029968 -0.003993 -0.005847 11.22636 5.05722 9.28426 -0.006312 -0.044983 0.190882 9.18768 6.93501 11.84717 0.003919 -0.000276 0.001101 3.07280 8.84610 9.28121 0.008747 -0.011431 0.211028 1.03913 10.72140 11.85086 -0.007750 0.020988 0.051879 7.14984 8.85226 9.30183 0.005918 -0.057637 0.116085 5.11121 10.72166 11.84957 0.004377 0.023906 0.054075 11.22589 8.85081 9.30256 -0.007979 -0.053976 0.117805 9.18806 10.72985 11.84782 0.004764 0.027387 0.051891 1.01294 3.07681 7.91730 0.069147 0.008119 0.128327 3.07311 1.24418 13.24691 0.001813 -0.002910 -0.108862 5.13743 3.07693 7.91630 -0.068235 0.005803 0.133166 7.14934 1.24695 13.25250 0.003174 -0.009571 -0.121426 9.18805 3.09874 7.89980 -0.000702 -0.080972 0.268950 11.22419 1.24689 13.25257 0.001527 -0.010339 -0.121425 1.04763 6.83833 7.92260 -0.073141 0.139953 0.212546 3.07720 5.05087 13.24656 -0.000854 -0.028548 -0.081840 5.10083 6.83865 7.92040 0.079276 0.138885 0.218490 7.15862 5.03516 13.24627 -0.013963 -0.002635 -0.082853 9.18862 6.83658 7.92442 -0.002059 0.126213 0.086394 11.22220 5.03346 13.24534 0.009346 -0.000694 -0.079663 1.03782 10.64253 7.91418 0.025205 0.093531 0.107948 3.07349 8.83842 13.25495 0.002755 -0.021221 -0.114067 5.10973 10.64167 7.91244 -0.020119 0.096128 0.113079 7.15761 8.84516 13.25059 -0.011153 -0.035320 -0.104395 9.18829 10.59950 7.92489 -0.000990 0.224145 0.107103 11.22150 8.84490 13.25109 0.009599 -0.034326 -0.104908 3.07679 3.15293 10.61499 -0.008679 -0.075497 -0.045552 1.03728 1.25036 10.55882 0.016270 -0.033435 -0.177720 7.15006 3.14149 10.60734 -0.002447 -0.003659 -0.053018 5.11222 1.25000 10.55862 -0.004924 -0.030741 -0.177052 11.22746 3.14083 10.60761 -0.000954 -0.000763 -0.049124 9.18813 1.25122 10.54251 -0.001215 -0.032107 -0.135771 3.07590 6.92885 10.60569 -0.002824 0.024406 -0.056203 1.03952 5.04094 10.54266 -0.015926 -0.017283 -0.106886 7.15127 6.92700 10.61329 0.002328 0.018403 -0.057196 5.11209 5.04123 10.54166 0.019739 -0.010467 -0.100859 11.22622 6.92590 10.61444 -0.003210 0.019302 -0.059111 9.18890 5.04009 10.54404 -0.004020 -0.029211 -0.128239 3.07567 10.70832 10.60975 -0.009538 0.067045 -0.061672 1.03965 8.82783 10.54428 -0.005909 -0.035933 -0.130618 7.14905 10.72000 10.60869 -0.005779 0.003793 -0.047216 5.11011 8.82901 10.54261 0.011532 -0.042425 -0.125366 11.22796 10.71985 10.60787 0.002500 0.005121 -0.038672 9.18933 8.82756 10.55416 -0.007080 -0.032257 -0.154220 ----------------------------------------------------------------------------------- total drift: 0.000170 0.001465 -0.006649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142227071 eV energy without entropy= -665.1142227071 energy(sigma->0) = -665.11422271 d Force = 0.3498846E-04[ 0.351E-04, 0.349E-04] d Energy = 0.3540278E-04-0.414E-06 d Force = 0.1516194E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1516194E+01-0.407E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 57 ------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.2971374E-04 (-0.7022545E-06) number of electron 920.0000004 magnetization augmentation part 141.1917187 magnetization free energy = -0.635721933075E+03 energy without entropy= -0.635721933075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3076 total energy-change (2. order) :-0.1387089E-06 (-0.7631367E-07) number of electron 920.0000004 magnetization augmentation part 141.1917187 magnetization free energy = -0.635721933214E+03 energy without entropy= -0.635721933214E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6755 3 -72.6709 4 -72.6709 5 -72.6618 6 -72.6747 7 -72.6615 8 -72.6786 9 -72.6762 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6712 14 -72.6595 15 -72.6715 16 -72.6630 17 -92.0848 18 -92.0812 19 -92.0865 20 -92.0766 21 -92.0856 22 -92.0815 23 -92.0866 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1073 28 -92.0725 29 -92.0863 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0892 36 -92.0956 37 -92.0732 38 -92.0782 39 -92.0882 40 -92.1071 41 -92.0943 42 -92.0817 43 -92.0808 44 -92.0953 45 -92.0924 46 -92.0811 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4255 64-112.3685 65-112.4221 66-112.3651 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8486 77 -95.9857 78 -95.8475 79 -95.9695 80 -95.8121 81 -95.9651 82 -95.8281 83 -95.9816 84 -95.8262 85 -76.3869 86 -76.4004 87 -76.3924 88 -76.3989 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3805 97 -76.4142 98 -76.3924 99 -76.4103 100 -76.3908 101 -76.4057 102 -76.3907 E-fermi : -0.2333 XC(G=0): -4.7908 alpha+bet : -5.0783 Fermi energy: -0.2333221058 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6256 2.00000 3 -74.6225 2.00000 4 -74.6223 2.00000 5 -74.6196 2.00000 6 -74.6180 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 -74.6125 2.00000 10 -74.6115 2.00000 11 -74.6109 2.00000 12 -74.6084 2.00000 13 -74.6046 2.00000 14 -74.6045 2.00000 15 -74.6012 2.00000 16 -74.5981 2.00000 17 -39.0708 2.00000 18 -39.0461 2.00000 19 -39.0449 2.00000 20 -39.0114 2.00000 21 -39.0110 2.00000 22 -38.9955 2.00000 23 -38.9946 2.00000 24 -38.9437 2.00000 25 -38.9433 2.00000 26 -38.9411 2.00000 27 -38.9405 2.00000 28 -38.9251 2.00000 29 -38.9219 2.00000 30 -38.8863 2.00000 31 -38.8841 2.00000 32 -38.8796 2.00000 33 -38.8536 2.00000 34 -38.8516 2.00000 35 -38.8500 2.00000 36 -38.8495 2.00000 37 -38.8463 2.00000 38 -38.8460 2.00000 39 -38.8338 2.00000 40 -38.8312 2.00000 41 -38.8311 2.00000 42 -38.8308 2.00000 43 -38.8284 2.00000 44 -38.8280 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.132E+00 0.327E+01 -.900E-06 0.256E-04 -.240E-03 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 -.498E-12 -.136E-12 -.489E-11 -.198E+00 -.377E+01 -.291E+01 0.962E-05 -.107E-02 -.189E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076345 -0.157040 -0.459268 0.00536 1.96455 3.18177 0.091932 -0.085254 0.212585 4.59194 4.80139 3.20795 0.081274 -0.127137 -0.413650 3.06803 1.96172 3.17019 -0.019242 -0.097286 0.304380 7.65170 4.80850 3.17543 -0.047961 -0.049036 0.282973 6.12997 1.96430 3.18356 -0.090877 -0.094775 0.165828 10.70835 4.80979 3.18246 0.077803 -0.071978 0.084239 9.17980 1.96806 3.20720 0.027215 -0.130253 -0.409673 1.53769 10.48647 3.19612 0.016895 0.130882 -0.178581 0.01599 7.63388 3.19620 -0.086178 0.266682 -0.185224 4.59731 10.48663 3.19451 -0.020061 0.113333 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142364097 eV energy without entropy= -665.1142364097 energy(sigma->0) = -665.11423641 d Force = 0.1349578E-04[ 0.135E-04, 0.135E-04] d Energy = 0.1370259E-04-0.207E-06 d Force = 0.5823748E+00[ 0.582E+00, 0.582E+00] d Ewald = 0.5823748E+00-0.192E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 58 ------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) :-0.1134345E-04 (-0.8704974E-07) number of electron 920.0000004 magnetization augmentation part 141.1917170 magnetization free energy = -0.635721944418E+03 energy without entropy= -0.635721944418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2881 total energy-change (2. order) :-0.8533243E-07 (-0.3811818E-07) number of electron 920.0000004 magnetization augmentation part 141.1917170 magnetization free energy = -0.635721944504E+03 energy without entropy= -0.635721944504E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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-0.035933 -0.130678 7.14905 10.72000 10.60869 -0.005780 0.003796 -0.047283 5.11011 8.82901 10.54261 0.011531 -0.042425 -0.125427 11.22796 10.71985 10.60788 0.002501 0.005125 -0.038740 9.18933 8.82756 10.55417 -0.007080 -0.032259 -0.154272 ----------------------------------------------------------------------------------- total drift: 0.000169 0.001996 -0.006210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142416587 eV energy without entropy= -665.1142416587 energy(sigma->0) = -665.11424166 d Force = 0.5174722E-05[ 0.517E-05, 0.518E-05] d Energy = 0.5249045E-05-0.743E-07 d Force = 0.2232132E+00[ 0.223E+00, 0.223E+00] d Ewald = 0.2232132E+00 0.419E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 59 ------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3312 total energy-change (2. order) :-0.4412694E-05 (-0.2434033E-07) number of electron 920.0000004 magnetization augmentation part 141.1917213 magnetization free energy = -0.635721948831E+03 energy without entropy= -0.635721948831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2471 total energy-change (2. order) :-0.3255263E-07 (-0.1178911E-07) number of electron 920.0000004 magnetization augmentation part 141.1917213 magnetization free energy = -0.635721948864E+03 energy without entropy= -0.635721948864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6755 3 -72.6709 4 -72.6709 5 -72.6618 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0766 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0892 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0882 40 -92.1071 41 -92.0944 42 -92.0817 43 -92.0808 44 -92.0953 45 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-.147E-03 -.234E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157056 -0.459086 0.00536 1.96455 3.18176 0.091933 -0.085261 0.212744 4.59194 4.80139 3.20795 0.081277 -0.127153 -0.413467 3.06803 1.96172 3.17019 -0.019242 -0.097297 0.304531 7.65170 4.80850 3.17543 -0.047963 -0.049055 0.283176 6.12997 1.96430 3.18356 -0.090878 -0.094785 0.165988 10.70835 4.80979 3.18245 0.077804 -0.071997 0.084437 9.17980 1.96806 3.20720 0.027216 -0.130258 -0.409527 1.53769 10.48647 3.19612 0.016896 0.130874 -0.178436 0.01599 7.63388 3.19620 -0.086177 0.266666 -0.185041 4.59731 10.48663 3.19451 -0.020063 0.113324 -0.119216 3.06597 7.63552 3.18524 0.056264 0.313628 -0.307668 7.65310 10.47962 3.17863 0.012425 0.082459 0.117455 6.11639 7.63249 3.19809 0.147488 0.275865 -0.228233 10.70616 10.48023 3.17811 0.040059 0.084408 0.130288 9.17945 7.62869 3.19964 0.041513 0.293641 0.024703 1.53083 0.99210 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10.54267 -0.015923 -0.017286 -0.106919 7.15127 6.92700 10.61330 0.002329 0.018401 -0.057242 5.11209 5.04123 10.54166 0.019738 -0.010471 -0.100894 11.22622 6.92590 10.61445 -0.003211 0.019300 -0.059155 9.18890 5.04009 10.54405 -0.004020 -0.029217 -0.128271 3.07567 10.70832 10.60975 -0.009537 0.067038 -0.061704 1.03965 8.82783 10.54428 -0.005908 -0.035936 -0.130648 7.14905 10.72000 10.60869 -0.005779 0.003795 -0.047247 5.11011 8.82901 10.54262 0.011532 -0.042427 -0.125396 11.22796 10.71985 10.60788 0.002500 0.005123 -0.038704 9.18933 8.82756 10.55417 -0.007081 -0.032261 -0.154244 ----------------------------------------------------------------------------------- total drift: 0.000174 0.002174 -0.004719 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142437170 eV energy without entropy= -665.1142437170 energy(sigma->0) = -665.11424372 d Force = 0.1969369E-05[ 0.197E-05, 0.197E-05] d Energy = 0.2058248E-05-0.889E-07 d Force = 0.8504560E-01[ 0.850E-01, 0.850E-01] d Ewald = 0.8504560E-01-0.140E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 60 ------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3280 total energy-change (2. order) :-0.1699067E-05 (-0.5489083E-08) number of electron 920.0000004 magnetization augmentation part 141.1917248 magnetization free energy = -0.635721950530E+03 energy without entropy= -0.635721950530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1114 total energy-change (2. order) :-0.1910666E-07 (-0.2079700E-08) number of electron 920.0000004 magnetization augmentation part 141.1917248 magnetization free energy = -0.635721950549E+03 energy without entropy= -0.635721950549E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6755 3 -72.6709 4 -72.6709 5 -72.6618 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 -.948E-07 0.146E-05 -.469E-04 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.292E+01 -.116E-12 -.319E-12 -.255E-10 -.198E+00 -.376E+01 -.291E+01 0.119E-06 0.230E-04 -.419E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076347 -0.157051 -0.459071 0.00536 1.96455 3.18176 0.091933 -0.085254 0.212757 4.59194 4.80139 3.20795 0.081277 -0.127148 -0.413451 3.06803 1.96172 3.17019 -0.019242 -0.097290 0.304542 7.65170 4.80850 3.17543 -0.047964 -0.049050 0.283193 6.12997 1.96430 3.18356 -0.090877 -0.094778 0.166000 10.70835 4.80979 3.18245 0.077805 -0.071992 0.084452 9.17980 1.96806 3.20720 0.027216 -0.130250 -0.409516 1.53769 10.48647 3.19612 0.016896 0.130880 -0.178426 0.01599 7.63388 3.19620 -0.086177 0.266671 -0.185028 4.59731 10.48663 3.19451 -0.020063 0.113330 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142445219 eV energy without entropy= -665.1142445219 energy(sigma->0) = -665.11424452 d Force = 0.7543085E-06[ 0.754E-06, 0.754E-06] d Energy = 0.8048951E-06-0.506E-07 d Force = 0.3254249E-01[ 0.325E-01, 0.325E-01] d Ewald = 0.3254249E-01-0.175E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 61 ------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3184 total energy-change (2. order) :-0.6562623E-06 (-0.2516128E-08) number of electron 920.0000004 magnetization augmentation part 141.1917268 magnetization free energy = -0.635721951186E+03 energy without entropy= -0.635721951186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 911 total energy-change (2. order) :-0.1053559E-07 (-0.6636843E-09) number of electron 920.0000004 magnetization augmentation part 141.1917268 magnetization free energy = -0.635721951197E+03 energy without entropy= -0.635721951197E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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0.304458 7.65170 4.80850 3.17543 -0.047963 -0.049045 0.283098 6.12997 1.96430 3.18356 -0.090877 -0.094775 0.165914 10.70835 4.80979 3.18245 0.077804 -0.071987 0.084359 9.17980 1.96806 3.20720 0.027216 -0.130249 -0.409600 1.53769 10.48647 3.19612 0.016896 0.130882 -0.178508 0.01599 7.63388 3.19620 -0.086177 0.266676 -0.185118 4.59731 10.48663 3.19451 -0.020063 0.113332 -0.119288 3.06597 7.63552 3.18524 0.056264 0.313639 -0.307743 7.65310 10.47962 3.17863 0.012425 0.082470 0.117382 6.11639 7.63249 3.19809 0.147488 0.275875 -0.228310 10.70616 10.48023 3.17811 0.040058 0.084418 0.130216 9.17945 7.62869 3.19964 0.041513 0.293650 0.024626 1.53083 0.99210 1.60605 0.035915 -0.054482 0.130086 0.01545 3.83617 1.60827 -0.002758 0.078768 0.222148 1.54111 0.99453 4.75790 -0.006945 0.053909 -0.147006 0.00227 3.83091 4.77115 -0.073831 0.071831 -0.216274 4.60401 0.99038 1.60769 -0.019207 -0.031261 0.106406 3.06842 3.83250 1.61012 -0.039273 0.164441 0.280435 4.59444 0.99593 4.75786 0.002465 0.029292 -0.134985 3.06862 3.81516 4.77987 -0.032892 0.094100 -0.142324 7.65635 0.99078 1.61437 0.071132 0.045374 0.134538 6.12006 3.83486 1.60847 -0.045293 0.066831 0.190861 7.65382 0.98245 4.76491 -0.076378 0.035256 -0.033408 6.13360 3.83077 4.77132 0.059819 0.096944 -0.266068 10.70580 0.99168 1.61469 -0.097641 0.041393 0.126097 9.18067 3.84007 1.60435 0.019520 -0.064798 0.161722 10.70726 0.98258 4.76535 0.074966 0.044080 -0.055233 9.18154 3.84501 4.75474 -0.042771 0.115944 -0.194058 1.53608 6.67291 1.60299 0.035594 -0.067522 0.266542 0.01555 9.51659 1.61078 0.004756 -0.059876 0.162841 1.55052 6.67930 4.75293 -0.020118 -0.070239 0.007949 0.00786 9.52741 4.76354 -0.055588 -0.159705 -0.088387 4.60148 6.67177 1.60262 -0.094673 -0.057724 0.278219 3.06753 9.53004 1.61051 -0.007764 -0.100961 0.222776 4.58430 6.67779 4.75390 -0.024218 -0.075190 -0.011649 3.06784 9.53258 4.77052 -0.001240 -0.204726 -0.061735 7.65438 6.68392 1.61671 -0.074045 -0.039579 0.058188 6.11914 9.51590 1.61119 -0.007933 -0.072225 0.155005 7.64135 6.68057 4.78211 0.029449 -0.142838 -0.225108 6.12735 9.52503 4.76314 0.031647 -0.138109 -0.080709 10.70879 6.68393 1.61555 0.023752 -0.052672 0.093261 9.18086 9.50633 1.60528 -0.015672 -0.049208 0.148235 10.71946 6.68047 4.78268 -0.040923 -0.107367 -0.218349 9.18107 9.51848 4.75490 -0.015011 -0.128037 -0.153308 3.07467 1.26517 9.32260 0.006012 0.001897 0.054300 1.03901 3.16006 11.84938 -0.011559 -0.054234 0.013617 7.14901 1.26879 9.30119 -0.000430 0.003786 0.129723 5.11386 3.16127 11.84919 0.007023 -0.058144 0.007977 11.22782 1.26830 9.30166 -0.001485 0.000664 0.127143 9.18862 3.15747 11.84446 0.002631 -0.071747 0.011648 3.07582 5.06570 9.28834 0.004440 -0.087423 0.178575 1.03258 6.93618 11.84189 0.027064 0.001334 0.001438 7.15303 5.05832 9.28295 0.000357 -0.047426 0.191925 5.11769 6.93762 11.84066 -0.029996 -0.004054 -0.005557 11.22636 5.05722 9.28427 -0.006306 -0.045081 0.191179 9.18768 6.93501 11.84717 0.003921 -0.000317 0.001368 3.07280 8.84610 9.28122 0.008753 -0.011519 0.211298 1.03913 10.72140 11.85087 -0.007759 0.020966 0.052117 7.14984 8.85225 9.30184 0.005910 -0.057766 0.116330 5.11121 10.72166 11.84958 0.004391 0.023883 0.054321 11.22589 8.85081 9.30257 -0.007963 -0.054101 0.118051 9.18806 10.72985 11.84782 0.004763 0.027303 0.052136 1.01294 3.07682 7.91731 0.069247 0.008284 0.128509 3.07311 1.24418 13.24692 0.001819 -0.002923 -0.108723 5.13742 3.07693 7.91631 -0.068335 0.005966 0.133350 7.14934 1.24695 13.25251 0.003175 -0.009584 -0.121290 9.18805 3.09874 7.89981 -0.000700 -0.080876 0.269192 11.22419 1.24689 13.25258 0.001535 -0.010352 -0.121290 1.04763 6.83833 7.92261 -0.073225 0.140194 0.212746 3.07720 5.05087 13.24657 -0.000861 -0.028587 -0.081702 5.10083 6.83866 7.92041 0.079366 0.139124 0.218694 7.15862 5.03516 13.24627 -0.013983 -0.002649 -0.082715 9.18862 6.83658 7.92443 -0.002061 0.126459 0.086569 11.22220 5.03346 13.24534 0.009353 -0.000703 -0.079524 1.03782 10.64254 7.91418 0.025220 0.093722 0.108137 3.07349 8.83841 13.25496 0.002759 -0.021287 -0.113945 5.10973 10.64168 7.91245 -0.020127 0.096322 0.113271 7.15761 8.84516 13.25059 -0.011171 -0.035387 -0.104264 9.18829 10.59951 7.92490 -0.000989 0.224458 0.107268 11.22150 8.84490 13.25110 0.009609 -0.034392 -0.104779 3.07679 3.15293 10.61499 -0.008681 -0.075481 -0.045600 1.03728 1.25036 10.55882 0.016267 -0.033435 -0.177754 7.15006 3.14149 10.60735 -0.002449 -0.003651 -0.053063 5.11222 1.25000 10.55862 -0.004921 -0.030742 -0.177087 11.22746 3.14083 10.60762 -0.000954 -0.000756 -0.049167 9.18813 1.25122 10.54252 -0.001215 -0.032106 -0.135805 3.07590 6.92885 10.60570 -0.002825 0.024411 -0.056249 1.03952 5.04094 10.54267 -0.015924 -0.017282 -0.106932 7.15127 6.92700 10.61330 0.002330 0.018409 -0.057251 5.11209 5.04123 10.54166 0.019738 -0.010467 -0.100906 11.22622 6.92590 10.61445 -0.003213 0.019308 -0.059165 9.18890 5.04009 10.54405 -0.004020 -0.029211 -0.128283 3.07567 10.70832 10.60975 -0.009537 0.067048 -0.061709 1.03965 8.82783 10.54428 -0.005910 -0.035927 -0.130658 7.14905 10.72000 10.60869 -0.005777 0.003804 -0.047252 5.11011 8.82901 10.54262 0.011534 -0.042419 -0.125406 11.22796 10.71985 10.60788 0.002499 0.005132 -0.038709 9.18933 8.82756 10.55417 -0.007081 -0.032252 -0.154257 ----------------------------------------------------------------------------------- total drift: 0.000174 0.001123 0.000259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142448330 eV energy without entropy= -665.1142448330 energy(sigma->0) = -665.11424483 d Force = 0.2886793E-06[ 0.289E-06, 0.288E-06] d Energy = 0.3111181E-06-0.224E-07 d Force = 0.1243623E-01[ 0.124E-01, 0.124E-01] d Ewald = 0.1243623E-01-0.466E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 62 ------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.2543675E-06 (-0.6133191E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951441E+03 energy without entropy= -0.635721951441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.3725290E-08 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951444E+03 energy without entropy= -0.635721951444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0766 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0811 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3650 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7917 73 -96.0092 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 -95.9695 80 -95.8121 81 -95.9651 82 -95.8281 83 -95.9816 84 -95.8262 85 -76.3868 86 -76.4004 87 -76.3924 88 -76.3988 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3804 97 -76.4142 98 -76.3924 99 -76.4102 100 -76.3908 101 -76.4057 102 -76.3906 E-fermi : -0.2364 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2363995387 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 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2.00000 204 -13.4723 2.00000 205 -13.4209 2.00000 206 -13.2430 2.00000 207 -13.2390 2.00000 208 -13.2307 2.00000 209 -13.2295 2.00000 210 -13.2038 2.00000 211 -13.1574 2.00000 212 -13.1494 2.00000 213 -13.1441 2.00000 214 -13.1324 2.00000 215 -13.0522 2.00000 216 -13.0520 2.00000 217 -12.9387 2.00000 218 -12.9383 2.00000 219 -12.9147 2.00000 220 -12.9009 2.00000 221 -12.8829 2.00000 222 -12.8755 2.00000 223 -12.0507 2.00000 224 -12.0504 2.00000 225 -12.0447 2.00000 226 -12.0441 2.00000 227 -11.8227 2.00000 228 -11.8174 2.00000 229 -11.7721 2.00000 230 -11.7715 2.00000 231 -11.6133 2.00000 232 -11.3705 2.00000 233 -11.3672 2.00000 234 -11.3626 2.00000 235 -11.3575 2.00000 236 -10.7019 2.00000 237 -10.7007 2.00000 238 -10.6440 2.00000 239 -10.6376 2.00000 240 -9.4905 2.00000 241 -7.2487 2.00000 242 -7.0935 2.00000 243 -7.0871 2.00000 244 -7.0429 2.00000 245 -6.9585 2.00000 246 -6.9545 2.00000 247 -6.9488 2.00000 248 -6.9477 2.00000 249 -6.8473 2.00000 250 -6.5065 2.00000 251 -6.4956 2.00000 252 -6.4589 2.00000 253 -6.4541 2.00000 254 -6.4277 2.00000 255 -6.3575 2.00000 256 -6.3568 2.00000 257 -6.2962 2.00000 258 -6.2953 2.00000 259 -6.2192 2.00000 260 -6.2185 2.00000 261 -6.1958 2.00000 262 -6.1856 2.00000 263 -6.1684 2.00000 264 -6.1678 2.00000 265 -6.1675 2.00000 266 -6.1645 2.00000 267 -6.1507 2.00000 268 -6.1491 2.00000 269 -6.1031 2.00000 270 -6.1027 2.00000 271 -6.0948 2.00000 272 -6.0942 2.00000 273 -6.0888 2.00000 274 -6.0857 2.00000 275 -6.0079 2.00000 276 -6.0046 2.00000 277 -5.8691 2.00000 278 -5.8623 2.00000 279 -5.8325 2.00000 280 -5.8312 2.00000 281 -5.7497 2.00000 282 -5.6885 2.00000 283 -5.6866 2.00000 284 -5.6703 2.00000 285 -5.6647 2.00000 286 -5.4203 2.00000 287 -5.4117 2.00000 288 -5.3246 2.00000 289 -5.3168 2.00000 290 -5.2250 2.00000 291 -5.2237 2.00000 292 -5.1578 2.00000 293 -5.0932 2.00000 294 -5.0898 2.00000 295 -5.0820 2.00000 296 -5.0786 2.00000 297 -5.0633 2.00000 298 -5.0561 2.00000 299 -5.0070 2.00000 300 -5.0057 2.00000 301 -4.9871 2.00000 302 -4.9851 2.00000 303 -4.9763 2.00000 304 -4.9759 2.00000 305 -4.9615 2.00000 306 -4.9515 2.00000 307 -4.9145 2.00000 308 -4.9086 2.00000 309 -4.8463 2.00000 310 -4.8438 2.00000 311 -4.7847 2.00000 312 -4.7817 2.00000 313 -4.7662 2.00000 314 -4.7446 2.00000 315 -4.7317 2.00000 316 -4.7217 2.00000 317 -4.6874 2.00000 318 -4.6825 2.00000 319 -4.6252 2.00000 320 -4.6235 2.00000 321 -4.5593 2.00000 322 -4.5487 2.00000 323 -4.5368 2.00000 324 -4.5339 2.00000 325 -4.4812 2.00000 326 -4.4670 2.00000 327 -4.3224 2.00000 328 -4.3217 2.00000 329 -4.3127 2.00000 330 -4.3103 2.00000 331 -4.2851 2.00000 332 -4.2777 2.00000 333 -4.2629 2.00000 334 -4.2526 2.00000 335 -4.2333 2.00000 336 -4.2257 2.00000 337 -4.1626 2.00000 338 -4.1606 2.00000 339 -4.1598 2.00000 340 -4.1554 2.00000 341 -4.0958 2.00000 342 -4.0944 2.00000 343 -4.0445 2.00000 344 -4.0300 2.00000 345 -3.8992 2.00000 346 -3.8947 2.00000 347 -3.8687 2.00000 348 -3.8244 2.00000 349 -3.7908 2.00000 350 -3.7832 2.00000 351 -3.7575 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-.243E-04 -.131E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157045 -0.459170 0.00536 1.96455 3.18176 0.091933 -0.085252 0.212664 4.59194 4.80139 3.20795 0.081277 -0.127142 -0.413551 3.06803 1.96172 3.17019 -0.019242 -0.097286 0.304451 7.65170 4.80850 3.17543 -0.047963 -0.049045 0.283089 6.12997 1.96430 3.18356 -0.090878 -0.094775 0.165907 10.70835 4.80979 3.18245 0.077804 -0.071987 0.084350 9.17980 1.96806 3.20720 0.027216 -0.130249 -0.409607 1.53769 10.48647 3.19612 0.016896 0.130882 -0.178515 0.01599 7.63388 3.19620 -0.086177 0.266676 -0.185126 4.59731 10.48663 3.19451 -0.020063 0.113332 -0.119295 3.06597 7.63552 3.18524 0.056264 0.313639 -0.307751 7.65310 10.47962 3.17863 0.012425 0.082470 0.117375 6.11639 7.63249 3.19809 0.147488 0.275875 -0.228318 10.70616 10.48023 3.17811 0.040058 0.084418 0.130208 9.17945 7.62869 3.19964 0.041513 0.293650 0.024617 1.53083 0.99210 1.60605 0.035915 -0.054483 0.130077 0.01545 3.83617 1.60827 -0.002758 0.078767 0.222138 1.54111 0.99453 4.75790 -0.006945 0.053909 -0.147014 0.00227 3.83091 4.77115 -0.073831 0.071831 -0.216285 4.60401 0.99038 1.60769 -0.019207 -0.031261 0.106397 3.06842 3.83250 1.61012 -0.039273 0.164441 0.280425 4.59444 0.99593 4.75786 0.002465 0.029292 -0.134993 3.06862 3.81516 4.77987 -0.032892 0.094101 -0.142335 7.65635 0.99078 1.61437 0.071132 0.045374 0.134529 6.12006 3.83486 1.60847 -0.045293 0.066830 0.190851 7.65382 0.98245 4.76491 -0.076378 0.035256 -0.033416 6.13360 3.83077 4.77132 0.059819 0.096945 -0.266079 10.70580 0.99168 1.61469 -0.097641 0.041393 0.126088 9.18067 3.84007 1.60435 0.019519 -0.064799 0.161712 10.70726 0.98258 4.76535 0.074965 0.044081 -0.055242 9.18154 3.84501 4.75474 -0.042771 0.115944 -0.194069 1.53608 6.67291 1.60299 0.035594 -0.067522 0.266531 0.01555 9.51659 1.61078 0.004756 -0.059876 0.162832 1.55052 6.67930 4.75293 -0.020119 -0.070239 0.007938 0.00786 9.52741 4.76354 -0.055587 -0.159706 -0.088396 4.60148 6.67177 1.60262 -0.094673 -0.057724 0.278209 3.06753 9.53004 1.61051 -0.007764 -0.100961 0.222767 4.58430 6.67779 4.75390 -0.024218 -0.075190 -0.011661 3.06784 9.53258 4.77052 -0.001240 -0.204727 -0.061744 7.65438 6.68392 1.61671 -0.074045 -0.039580 0.058178 6.11914 9.51590 1.61119 -0.007933 -0.072224 0.154996 7.64135 6.68057 4.78211 0.029449 -0.142839 -0.225119 6.12735 9.52503 4.76314 0.031646 -0.138109 -0.080718 10.70879 6.68393 1.61555 0.023752 -0.052673 0.093251 9.18086 9.50633 1.60528 -0.015672 -0.049208 0.148226 10.71946 6.68047 4.78268 -0.040924 -0.107367 -0.218360 9.18107 9.51848 4.75490 -0.015011 -0.128037 -0.153317 3.07467 1.26517 9.32260 0.006012 0.001895 0.054305 1.03901 3.16006 11.84938 -0.011561 -0.054251 0.013638 7.14901 1.26879 9.30119 -0.000429 0.003783 0.129731 5.11386 3.16127 11.84919 0.007024 -0.058163 0.007999 11.22782 1.26830 9.30166 -0.001486 0.000661 0.127149 9.18862 3.15747 11.84446 0.002631 -0.071762 0.011673 3.07582 5.06570 9.28834 0.004440 -0.087427 0.178588 1.03258 6.93618 11.84189 0.027070 0.001327 0.001462 7.15303 5.05832 9.28295 0.000356 -0.047427 0.191938 5.11769 6.93762 11.84066 -0.030001 -0.004061 -0.005533 11.22636 5.05722 9.28427 -0.006306 -0.045083 0.191193 9.18768 6.93501 11.84717 0.003921 -0.000323 0.001393 3.07280 8.84610 9.28122 0.008754 -0.011520 0.211300 1.03913 10.72140 11.85087 -0.007759 0.020963 0.052136 7.14984 8.85225 9.30184 0.005909 -0.057768 0.116339 5.11121 10.72166 11.84958 0.004392 0.023881 0.054341 11.22589 8.85081 9.30257 -0.007962 -0.054103 0.118062 9.18806 10.72985 11.84782 0.004762 0.027290 0.052159 1.01294 3.07682 7.91731 0.069254 0.008295 0.128527 3.07311 1.24418 13.24692 0.001819 -0.002924 -0.108712 5.13742 3.07693 7.91631 -0.068343 0.005977 0.133368 7.14934 1.24695 13.25251 0.003175 -0.009585 -0.121281 9.18805 3.09874 7.89981 -0.000699 -0.080870 0.269214 11.22419 1.24689 13.25258 0.001536 -0.010353 -0.121280 1.04763 6.83833 7.92261 -0.073231 0.140212 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10.54267 -0.015924 -0.017282 -0.106937 7.15127 6.92700 10.61330 0.002330 0.018409 -0.057256 5.11209 5.04123 10.54166 0.019738 -0.010467 -0.100912 11.22622 6.92590 10.61445 -0.003213 0.019308 -0.059170 9.18890 5.04009 10.54405 -0.004020 -0.029210 -0.128287 3.07567 10.70832 10.60975 -0.009536 0.067047 -0.061716 1.03965 8.82783 10.54428 -0.005910 -0.035927 -0.130664 7.14905 10.72000 10.60869 -0.005777 0.003804 -0.047259 5.11011 8.82901 10.54262 0.011534 -0.042419 -0.125411 11.22796 10.71985 10.60788 0.002499 0.005132 -0.038716 9.18933 8.82756 10.55417 -0.007081 -0.032252 -0.154262 ----------------------------------------------------------------------------------- total drift: 0.000176 0.001131 0.000505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449519 eV energy without entropy= -665.1142449519 energy(sigma->0) = -665.11424495 d Force = 0.1105214E-06[ 0.111E-06, 0.111E-06] d Energy = 0.1188769E-06-0.836E-08 d Force = 0.4754684E-02[ 0.475E-02, 0.475E-02] d Ewald = 0.4754681E-02 0.227E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 63 ------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1021690E-06 (-0.2142182E-09) number of electron 920.0000004 magnetization augmentation part 141.1917275 magnetization free energy = -0.635721951543E+03 energy without entropy= -0.635721951543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) : 0.2284651E-08 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917275 magnetization free energy = -0.635721951541E+03 energy without entropy= -0.635721951541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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E-fermi : -0.2371 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2370604523 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 -74.6126 2.00000 10 -74.6115 2.00000 11 -74.6109 2.00000 12 -74.6084 2.00000 13 -74.6046 2.00000 14 -74.6045 2.00000 15 -74.6012 2.00000 16 -74.5981 2.00000 17 -39.0708 2.00000 18 -39.0461 2.00000 19 -39.0449 2.00000 20 -39.0114 2.00000 21 -39.0111 2.00000 22 -38.9956 2.00000 23 -38.9946 2.00000 24 -38.9437 2.00000 25 -38.9434 2.00000 26 -38.9411 2.00000 27 -38.9406 2.00000 28 -38.9251 2.00000 29 -38.9219 2.00000 30 -38.8863 2.00000 31 -38.8842 2.00000 32 -38.8796 2.00000 33 -38.8536 2.00000 34 -38.8517 2.00000 35 -38.8500 2.00000 36 -38.8495 2.00000 37 -38.8464 2.00000 38 -38.8461 2.00000 39 -38.8339 2.00000 40 -38.8313 2.00000 41 -38.8311 2.00000 42 -38.8308 2.00000 43 -38.8284 2.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449989 eV energy without entropy= -665.1142449989 energy(sigma->0) = -665.11424500 d Force = 0.4217432E-07[ 0.422E-07, 0.422E-07] d Energy = 0.4707431E-07-0.490E-08 d Force = 0.1813674E-02[ 0.181E-02, 0.181E-02] d Ewald = 0.1813673E-02 0.349E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 64 ------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.2971501E-07 (-0.9140237E-10) number of electron 920.0000004 magnetization augmentation part 141.1917271 magnetization free energy = -0.635721951573E+03 energy without entropy= -0.635721951573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1673470E-08 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917271 magnetization free energy = -0.635721951571E+03 energy without entropy= -0.635721951571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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2652.01109 2635.45255 2612.02438 0.00138 -1.27233 -0.00557 Kinetic 12417.12456 12329.60787 12482.27321 -0.18658 -3.33776 -0.02701 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -29.90716 -30.10340 -20.81375 -0.00100 -0.01554 -0.00012 ------------------------------------------------------------------------------------- Total -1.65484 -47.21402 -14.79686 0.16008 -2.57832 0.01497 in kB -0.58695 -16.74617 -5.24824 0.05678 -0.91450 0.00531 external pressure = -7.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4517.17 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 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0.304431 7.65170 4.80850 3.17543 -0.047963 -0.049043 0.283066 6.12997 1.96430 3.18356 -0.090878 -0.094773 0.165886 10.70835 4.80979 3.18245 0.077804 -0.071985 0.084327 9.17980 1.96806 3.20720 0.027216 -0.130248 -0.409627 1.53769 10.48647 3.19612 0.016896 0.130883 -0.178535 0.01599 7.63388 3.19620 -0.086178 0.266678 -0.185149 4.59731 10.48663 3.19451 -0.020063 0.113333 -0.119315 3.06597 7.63552 3.18524 0.056264 0.313641 -0.307773 7.65310 10.47962 3.17863 0.012425 0.082473 0.117356 6.11639 7.63249 3.19809 0.147488 0.275877 -0.228341 10.70616 10.48023 3.17811 0.040058 0.084421 0.130189 9.17945 7.62869 3.19964 0.041513 0.293652 0.024594 1.53083 0.99210 1.60605 0.035915 -0.054481 0.130063 0.01545 3.83617 1.60827 -0.002759 0.078768 0.222123 1.54111 0.99453 4.75790 -0.006945 0.053911 -0.147028 0.00227 3.83091 4.77115 -0.073830 0.071834 -0.216303 4.60401 0.99038 1.60769 -0.019207 -0.031260 0.106383 3.06842 3.83250 1.61012 -0.039273 0.164442 0.280409 4.59444 0.99593 4.75786 0.002465 0.029294 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-0.035925 -0.130669 7.14905 10.72000 10.60869 -0.005777 0.003805 -0.047263 5.11011 8.82901 10.54262 0.011533 -0.042417 -0.125416 11.22796 10.71985 10.60788 0.002499 0.005134 -0.038720 9.18933 8.82756 10.55417 -0.007081 -0.032250 -0.154268 ----------------------------------------------------------------------------------- total drift: 0.000175 0.000935 0.001066 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142450105 eV energy without entropy= -665.1142450105 energy(sigma->0) = -665.11424501 d Force = 0.1608938E-07[ 0.161E-07, 0.161E-07] d Energy = 0.1160572E-07 0.448E-08 d Force = 0.6917046E-03[ 0.692E-03, 0.692E-03] d Ewald = 0.6917080E-03-0.338E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 65 ------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1222361E-08 ( 0.2358286E-11) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951571E+03 energy without entropy= -0.635721951571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4365575E-10 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951571E+03 energy without entropy= -0.635721951571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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-.232E-05 -.528E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157042 -0.459200 0.00536 1.96455 3.18176 0.091934 -0.085250 0.212638 4.59194 4.80139 3.20795 0.081277 -0.127139 -0.413580 3.06803 1.96172 3.17019 -0.019242 -0.097284 0.304427 7.65170 4.80850 3.17543 -0.047962 -0.049042 0.283061 6.12997 1.96430 3.18356 -0.090878 -0.094773 0.165881 10.70835 4.80979 3.18245 0.077804 -0.071985 0.084322 9.17980 1.96806 3.20720 0.027216 -0.130248 -0.409632 1.53769 10.48647 3.19612 0.016896 0.130884 -0.178540 0.01599 7.63388 3.19620 -0.086178 0.266679 -0.185154 4.59731 10.48663 3.19451 -0.020063 0.113334 -0.119320 3.06597 7.63552 3.18524 0.056264 0.313642 -0.307778 7.65310 10.47962 3.17863 0.012424 0.082473 0.117351 6.11639 7.63249 3.19809 0.147488 0.275878 -0.228346 10.70616 10.48023 3.17811 0.040058 0.084421 0.130185 9.17945 7.62869 3.19964 0.041513 0.293653 0.024588 1.53083 0.99210 1.60605 0.035915 -0.054481 0.130059 0.01545 3.83617 1.60827 -0.002759 0.078769 0.222118 1.54111 0.99453 4.75790 -0.006945 0.053911 -0.147033 0.00227 3.83091 4.77115 -0.073829 0.071835 -0.216309 4.60401 0.99038 1.60769 -0.019207 -0.031259 0.106379 3.06842 3.83250 1.61012 -0.039273 0.164443 0.280405 4.59444 0.99593 4.75786 0.002465 0.029295 -0.135012 3.06862 3.81516 4.77987 -0.032892 0.094107 -0.142359 7.65635 0.99078 1.61437 0.071132 0.045376 0.134510 6.12006 3.83486 1.60847 -0.045292 0.066831 0.190831 7.65382 0.98245 4.76491 -0.076378 0.035260 -0.033437 6.13360 3.83077 4.77132 0.059818 0.096949 -0.266102 10.70580 0.99168 1.61469 -0.097641 0.041395 0.126069 9.18067 3.84007 1.60435 0.019519 -0.064799 0.161692 10.70726 0.98258 4.76535 0.074965 0.044085 -0.055263 9.18154 3.84501 4.75474 -0.042771 0.115946 -0.194092 1.53608 6.67291 1.60299 0.035595 -0.067519 0.266511 0.01555 9.51659 1.61078 0.004755 -0.059872 0.162813 1.55052 6.67930 4.75293 -0.020119 -0.070238 0.007912 0.00786 9.52741 4.76354 -0.055587 -0.159705 -0.088417 4.60148 6.67177 1.60262 -0.094674 -0.057720 0.278188 3.06753 9.53004 1.61051 -0.007764 -0.100960 0.222748 4.58430 6.67779 4.75390 -0.024217 -0.075188 -0.011686 3.06784 9.53258 4.77052 -0.001240 -0.204727 -0.061766 7.65438 6.68392 1.61671 -0.074045 -0.039578 0.058158 6.11914 9.51590 1.61119 -0.007933 -0.072221 0.154976 7.64135 6.68057 4.78211 0.029451 -0.142838 -0.225144 6.12735 9.52503 4.76314 0.031646 -0.138108 -0.080739 10.70879 6.68393 1.61555 0.023753 -0.052671 0.093231 9.18086 9.50633 1.60528 -0.015672 -0.049203 0.148207 10.71946 6.68047 4.78268 -0.040925 -0.107367 -0.218386 9.18107 9.51848 4.75490 -0.015011 -0.128036 -0.153337 3.07467 1.26517 9.32260 0.006013 0.001875 0.054351 1.03901 3.16006 11.84938 -0.011563 -0.054271 0.013694 7.14901 1.26879 9.30119 -0.000424 0.003757 0.129792 5.11386 3.16127 11.84919 0.007025 -0.058184 0.008056 11.22782 1.26830 9.30166 -0.001490 0.000636 0.127210 9.18862 3.15747 11.84446 0.002630 -0.071777 0.011735 3.07582 5.06570 9.28834 0.004439 -0.087459 0.178661 1.03258 6.93618 11.84189 0.027076 0.001319 0.001525 7.15303 5.05832 9.28295 0.000353 -0.047448 0.192014 5.11769 6.93762 11.84066 -0.030006 -0.004070 -0.005470 11.22636 5.05722 9.28427 -0.006305 -0.045103 0.191270 9.18768 6.93501 11.84717 0.003922 -0.000329 0.001454 3.07280 8.84610 9.28122 0.008755 -0.011535 0.211365 1.03913 10.72140 11.85087 -0.007761 0.020961 0.052189 7.14984 8.85225 9.30184 0.005908 -0.057795 0.116402 5.11121 10.72166 11.84958 0.004395 0.023879 0.054395 11.22589 8.85081 9.30257 -0.007960 -0.054129 0.118124 9.18806 10.72985 11.84782 0.004762 0.027276 0.052215 1.01294 3.07682 7.91731 0.069262 0.008309 0.128529 3.07311 1.24418 13.24692 0.001820 -0.002923 -0.108709 5.13742 3.07693 7.91631 -0.068350 0.005991 0.133370 7.14934 1.24695 13.25251 0.003176 -0.009584 -0.121278 9.18805 3.09874 7.89981 -0.000699 -0.080861 0.269223 11.22419 1.24689 13.25258 0.001536 -0.010352 -0.121277 1.04763 6.83833 7.92261 -0.073237 0.140232 0.212770 3.07720 5.05087 13.24657 -0.000861 -0.028591 -0.081690 5.10083 6.83866 7.92041 0.079379 0.139162 0.218718 7.15862 5.03516 13.24627 -0.013986 -0.002649 -0.082702 9.18862 6.83658 7.92443 -0.002061 0.126497 0.086587 11.22220 5.03346 13.24534 0.009354 -0.000703 -0.079512 1.03782 10.64254 7.91418 0.025223 0.093754 0.108158 3.07349 8.83841 13.25496 0.002760 -0.021293 -0.113934 5.10973 10.64168 7.91245 -0.020129 0.096354 0.113292 7.15761 8.84516 13.25059 -0.011173 -0.035394 -0.104252 9.18829 10.59951 7.92490 -0.000988 0.224509 0.107286 11.22150 8.84490 13.25110 0.009611 -0.034399 -0.104767 3.07679 3.15293 10.61499 -0.008681 -0.075480 -0.045610 1.03728 1.25036 10.55882 0.016267 -0.033433 -0.177765 7.15006 3.14149 10.60735 -0.002449 -0.003649 -0.053072 5.11222 1.25000 10.55862 -0.004921 -0.030739 -0.177097 11.22746 3.14083 10.60762 -0.000954 -0.000754 -0.049176 9.18813 1.25122 10.54252 -0.001215 -0.032104 -0.135813 3.07590 6.92885 10.60570 -0.002825 0.024414 -0.056259 1.03952 5.04094 10.54267 -0.015924 -0.017279 -0.106941 7.15127 6.92700 10.61330 0.002330 0.018411 -0.057259 5.11209 5.04123 10.54166 0.019738 -0.010465 -0.100916 11.22622 6.92590 10.61445 -0.003213 0.019310 -0.059173 9.18890 5.04009 10.54405 -0.004020 -0.029208 -0.128291 3.07567 10.70832 10.60975 -0.009537 0.067049 -0.061719 1.03965 8.82783 10.54428 -0.005909 -0.035924 -0.130668 7.14905 10.72000 10.60869 -0.005777 0.003806 -0.047262 5.11011 8.82901 10.54262 0.011533 -0.042417 -0.125416 11.22796 10.71985 10.60788 0.002499 0.005135 -0.038719 9.18933 8.82756 10.55417 -0.007081 -0.032249 -0.154267 ----------------------------------------------------------------------------------- total drift: 0.000175 0.000871 0.001270 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142450039 eV energy without entropy= -665.1142450039 energy(sigma->0) = -665.11424500 d Force = 0.6135114E-08[ 0.614E-08, 0.613E-08] d Energy =-0.6642495E-08 0.128E-07 d Force = 0.2637115E-03[ 0.264E-03, 0.264E-03] d Ewald = 0.2637095E-03 0.204E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 66 ------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.8440111E-09 ( 0.5117267E-10) number of electron 920.0000004 magnetization augmentation part 141.1917274 magnetization free energy = -0.635721951572E+03 energy without entropy= -0.635721951572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) : 0.1076842E-08 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917274 magnetization free energy = -0.635721951571E+03 energy without entropy= -0.635721951571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142450009 eV energy without entropy= -665.1142450009 energy(sigma->0) = -665.11424500 d Force = 0.2339075E-08[ 0.234E-08, 0.234E-08] d Energy =-0.2997012E-08 0.534E-08 d Force = 0.1005282E-03[ 0.101E-03, 0.101E-03] d Ewald = 0.1005276E-03 0.640E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 67 ------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1498847E-08 ( 0.7621067E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951571E+03 energy without entropy= -0.635721951571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 226 total energy-change (2. order) : 0.7712515E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951570E+03 energy without entropy= -0.635721951570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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0.304420 7.65170 4.80850 3.17543 -0.047962 -0.049041 0.283054 6.12997 1.96430 3.18356 -0.090878 -0.094772 0.165875 10.70835 4.80979 3.18245 0.077804 -0.071983 0.084315 9.17980 1.96806 3.20720 0.027216 -0.130247 -0.409639 1.53769 10.48647 3.19612 0.016896 0.130885 -0.178546 0.01599 7.63388 3.19620 -0.086178 0.266680 -0.185161 4.59731 10.48663 3.19451 -0.020063 0.113335 -0.119326 3.06597 7.63552 3.18524 0.056264 0.313643 -0.307784 7.65310 10.47962 3.17863 0.012425 0.082475 0.117345 6.11639 7.63249 3.19809 0.147488 0.275879 -0.228353 10.70616 10.48023 3.17811 0.040058 0.084423 0.130178 9.17945 7.62869 3.19964 0.041513 0.293654 0.024581 1.53083 0.99210 1.60605 0.035916 -0.054480 0.130052 0.01545 3.83617 1.60827 -0.002759 0.078770 0.222111 1.54111 0.99453 4.75790 -0.006945 0.053912 -0.147040 0.00227 3.83091 4.77115 -0.073829 0.071837 -0.216316 4.60401 0.99038 1.60769 -0.019208 -0.031258 0.106372 3.06842 3.83250 1.61012 -0.039273 0.164444 0.280398 4.59444 0.99593 4.75786 0.002465 0.029296 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-0.035923 -0.130670 7.14905 10.72000 10.60869 -0.005777 0.003807 -0.047263 5.11011 8.82901 10.54262 0.011534 -0.042416 -0.125417 11.22796 10.71985 10.60788 0.002499 0.005135 -0.038721 9.18933 8.82756 10.55417 -0.007081 -0.032248 -0.154269 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000746 0.001768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449987 eV energy without entropy= -665.1142449987 energy(sigma->0) = -665.11424500 d Force = 0.8916643E-09[ 0.892E-09, 0.892E-09] d Energy =-0.2230195E-08 0.312E-08 d Force = 0.3831743E-04[ 0.383E-04, 0.383E-04] d Ewald = 0.3831787E-04-0.466E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 68 ------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2590241E-08 ( 0.9247951E-10) number of electron 920.0000004 magnetization augmentation part 141.1917275 magnetization free energy = -0.635721951568E+03 energy without entropy= -0.635721951568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 194 total energy-change (2. order) : 0.1018634E-08 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917275 magnetization free energy = -0.635721951567E+03 energy without entropy= -0.635721951567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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10.54267 -0.015924 -0.017278 -0.106945 7.15127 6.92700 10.61330 0.002331 0.018413 -0.057262 5.11209 5.04123 10.54166 0.019738 -0.010464 -0.100919 11.22622 6.92590 10.61445 -0.003213 0.019312 -0.059177 9.18890 5.04009 10.54405 -0.004020 -0.029207 -0.128295 3.07567 10.70832 10.60975 -0.009536 0.067051 -0.061722 1.03965 8.82783 10.54428 -0.005909 -0.035923 -0.130671 7.14905 10.72000 10.60869 -0.005777 0.003808 -0.047265 5.11011 8.82901 10.54262 0.011534 -0.042415 -0.125419 11.22796 10.71985 10.60788 0.002499 0.005136 -0.038722 9.18933 8.82756 10.55417 -0.007081 -0.032248 -0.154271 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000690 0.002000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449952 eV energy without entropy= -665.1142449952 energy(sigma->0) = -665.11424500 d Force = 0.5491410E-09[ 0.549E-09, 0.549E-09] d Energy =-0.3476316E-08 0.403E-08 d Force = 0.2359592E-04[ 0.236E-04, 0.236E-04] d Ewald = 0.2359442E-04 0.151E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 69 ------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2240995E-08 ( 0.1055008E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951566E+03 energy without entropy= -0.635721951566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 167 total energy-change (2. order) :-0.1018634E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951566E+03 energy without entropy= -0.635721951566E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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-2.57832 0.01497 in kB -0.58694 -16.74616 -5.24823 0.05678 -0.91449 0.00531 external pressure = -7.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4517.17 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.214E+01 -.956E+01 0.248E+04 0.218E+01 0.943E+01 -.248E+04 0.373E-01 -.162E-01 -.189E+00 -.850E-06 0.137E-06 -.204E-06 -.419E+00 -.112E+02 0.251E+04 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 -.503E-08 -.303E-06 -.827E-06 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 -.140E-05 0.607E-06 -.281E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157040 -0.459212 0.00536 1.96455 3.18176 0.091934 -0.085248 0.212627 4.59194 4.80139 3.20795 0.081277 -0.127137 -0.413592 3.06803 1.96172 3.17019 -0.019242 -0.097282 0.304415 7.65170 4.80850 3.17543 -0.047962 -0.049040 0.283049 6.12997 1.96430 3.18356 -0.090878 -0.094771 0.165870 10.70835 4.80979 3.18245 0.077804 -0.071982 0.084310 9.17980 1.96806 3.20720 0.027216 -0.130246 -0.409644 1.53769 10.48647 3.19612 0.016896 0.130886 -0.178551 0.01599 7.63388 3.19620 -0.086178 0.266681 -0.185166 4.59731 10.48663 3.19451 -0.020063 0.113336 -0.119331 3.06597 7.63552 3.18524 0.056264 0.313645 -0.307789 7.65310 10.47962 3.17863 0.012425 0.082476 0.117340 6.11639 7.63249 3.19809 0.147488 0.275880 -0.228358 10.70616 10.48023 3.17811 0.040058 0.084424 0.130174 9.17945 7.62869 3.19964 0.041513 0.293655 0.024576 1.53083 0.99210 1.60605 0.035916 -0.054479 0.130047 0.01545 3.83617 1.60827 -0.002759 0.078771 0.222106 1.54111 0.99453 4.75790 -0.006945 0.053914 -0.147045 0.00227 3.83091 4.77115 -0.073829 0.071838 -0.216322 4.60401 0.99038 1.60769 -0.019208 -0.031257 0.106368 3.06842 3.83250 1.61012 -0.039273 0.164445 0.280393 4.59444 0.99593 4.75786 0.002465 0.029297 -0.135024 3.06862 3.81516 4.77987 -0.032892 0.094110 -0.142373 7.65635 0.99078 1.61437 0.071131 0.045378 0.134498 6.12006 3.83486 1.60847 -0.045291 0.066833 0.190820 7.65382 0.98245 4.76491 -0.076378 0.035263 -0.033449 6.13360 3.83077 4.77132 0.059818 0.096951 -0.266115 10.70580 0.99168 1.61469 -0.097641 0.041397 0.126058 9.18067 3.84007 1.60435 0.019519 -0.064797 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0.001859 0.054381 1.03901 3.16006 11.84938 -0.011566 -0.054286 0.013732 7.14901 1.26879 9.30119 -0.000421 0.003738 0.129832 5.11386 3.16127 11.84919 0.007026 -0.058200 0.008095 11.22782 1.26830 9.30166 -0.001493 0.000619 0.127247 9.18862 3.15747 11.84446 0.002630 -0.071786 0.011772 3.07582 5.06570 9.28834 0.004438 -0.087484 0.178718 1.03258 6.93618 11.84189 0.027081 0.001314 0.001570 7.15303 5.05832 9.28295 0.000350 -0.047464 0.192070 5.11769 6.93762 11.84066 -0.030011 -0.004076 -0.005424 11.22636 5.05722 9.28427 -0.006304 -0.045119 0.191329 9.18768 6.93501 11.84717 0.003922 -0.000332 0.001494 3.07280 8.84610 9.28122 0.008756 -0.011548 0.211415 1.03913 10.72140 11.85087 -0.007762 0.020960 0.052224 7.14984 8.85225 9.30184 0.005907 -0.057814 0.116447 5.11121 10.72166 11.84958 0.004397 0.023878 0.054431 11.22589 8.85081 9.30257 -0.007957 -0.054149 0.118171 9.18806 10.72985 11.84782 0.004762 0.027268 0.052250 1.01294 3.07682 7.91731 0.069265 0.008316 0.128523 3.07311 1.24418 13.24692 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7.15006 3.14149 10.60735 -0.002449 -0.003647 -0.053076 5.11222 1.25000 10.55862 -0.004921 -0.030737 -0.177103 11.22746 3.14083 10.60762 -0.000954 -0.000752 -0.049180 9.18813 1.25122 10.54252 -0.001215 -0.032102 -0.135817 3.07590 6.92885 10.60570 -0.002825 0.024416 -0.056263 1.03952 5.04094 10.54267 -0.015924 -0.017278 -0.106946 7.15127 6.92700 10.61330 0.002331 0.018413 -0.057263 5.11209 5.04123 10.54166 0.019738 -0.010463 -0.100920 11.22622 6.92590 10.61445 -0.003213 0.019312 -0.059178 9.18890 5.04009 10.54405 -0.004020 -0.029206 -0.128296 3.07567 10.70832 10.60975 -0.009537 0.067052 -0.061723 1.03965 8.82783 10.54428 -0.005910 -0.035922 -0.130673 7.14905 10.72000 10.60869 -0.005777 0.003808 -0.047266 5.11011 8.82901 10.54262 0.011534 -0.042415 -0.125420 11.22796 10.71985 10.60788 0.002499 0.005136 -0.038723 9.18933 8.82756 10.55417 -0.007081 -0.032247 -0.154272 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000633 0.002206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449941 eV energy without entropy= -665.1142449941 energy(sigma->0) = -665.11424499 d Force =-0.1741389E-14[-0.174E-14,-0.174E-14] d Energy =-0.1120497E-08 0.112E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 70 ------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2066372E-08 ( 0.1103228E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951564E+03 energy without entropy= -0.635721951564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 145 total energy-change (2. order) :-0.5238689E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951564E+03 energy without entropy= -0.635721951564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0812 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3650 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 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0.304413 7.65170 4.80850 3.17543 -0.047962 -0.049040 0.283047 6.12997 1.96430 3.18356 -0.090878 -0.094770 0.165868 10.70835 4.80979 3.18245 0.077804 -0.071982 0.084308 9.17980 1.96806 3.20720 0.027216 -0.130245 -0.409646 1.53769 10.48647 3.19612 0.016896 0.130886 -0.178553 0.01599 7.63388 3.19620 -0.086178 0.266682 -0.185168 4.59731 10.48663 3.19451 -0.020063 0.113337 -0.119333 3.06597 7.63552 3.18524 0.056264 0.313645 -0.307791 7.65310 10.47962 3.17863 0.012424 0.082476 0.117338 6.11639 7.63249 3.19809 0.147488 0.275881 -0.228360 10.70616 10.48023 3.17811 0.040058 0.084424 0.130172 9.17945 7.62869 3.19964 0.041513 0.293656 0.024574 1.53083 0.99210 1.60605 0.035916 -0.054478 0.130045 0.01545 3.83617 1.60827 -0.002760 0.078771 0.222104 1.54111 0.99453 4.75790 -0.006945 0.053914 -0.147047 0.00227 3.83091 4.77115 -0.073829 0.071838 -0.216324 4.60401 0.99038 1.60769 -0.019208 -0.031256 0.106366 3.06842 3.83250 1.61012 -0.039273 0.164445 0.280391 4.59444 0.99593 4.75786 0.002465 0.029298 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13.25496 0.002760 -0.021292 -0.113943 5.10973 10.64168 7.91245 -0.020129 0.096362 0.113285 7.15761 8.84516 13.25059 -0.011173 -0.035393 -0.104261 9.18829 10.59951 7.92490 -0.000988 0.224521 0.107278 11.22150 8.84490 13.25110 0.009611 -0.034398 -0.104776 3.07679 3.15293 10.61499 -0.008681 -0.075478 -0.045615 1.03728 1.25036 10.55882 0.016267 -0.033430 -0.177772 7.15006 3.14149 10.60735 -0.002449 -0.003647 -0.053077 5.11222 1.25000 10.55862 -0.004921 -0.030737 -0.177104 11.22746 3.14083 10.60762 -0.000954 -0.000752 -0.049182 9.18813 1.25122 10.54252 -0.001215 -0.032102 -0.135819 3.07590 6.92885 10.60570 -0.002825 0.024416 -0.056264 1.03952 5.04094 10.54267 -0.015924 -0.017277 -0.106948 7.15127 6.92700 10.61330 0.002330 0.018413 -0.057264 5.11209 5.04123 10.54166 0.019738 -0.010463 -0.100922 11.22622 6.92590 10.61445 -0.003213 0.019313 -0.059179 9.18890 5.04009 10.54405 -0.004020 -0.029206 -0.128297 3.07567 10.70832 10.60975 -0.009536 0.067052 -0.061724 1.03965 8.82783 10.54428 -0.005909 -0.035922 -0.130674 7.14905 10.72000 10.60869 -0.005777 0.003809 -0.047267 5.11011 8.82901 10.54262 0.011534 -0.042414 -0.125422 11.22796 10.71985 10.60788 0.002499 0.005137 -0.038724 9.18933 8.82756 10.55417 -0.007081 -0.032246 -0.154274 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000585 0.002390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449924 eV energy without entropy= -665.1142449924 energy(sigma->0) = -665.11424499 d Force =-0.1741314E-14[-0.174E-14,-0.174E-14] d Energy =-0.1644366E-08 0.164E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 71 ------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1149601E-08 ( 0.1195798E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951563E+03 energy without entropy= -0.635721951563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 123 total energy-change (2. order) : 0.4947651E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951562E+03 energy without entropy= -0.635721951562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0812 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3650 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 -95.9695 80 -95.8121 81 -95.9651 82 -95.8281 83 -95.9816 84 -95.8262 85 -76.3868 86 -76.4004 87 -76.3924 88 -76.3988 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3804 97 -76.4142 98 -76.3924 99 -76.4103 100 -76.3908 101 -76.4057 102 -76.3906 E-fermi : -0.2410 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2410123954 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 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0.00000 504 2.3262 0.00000 505 2.3325 0.00000 506 2.3335 0.00000 507 2.3430 0.00000 508 2.3443 0.00000 509 2.3600 0.00000 510 2.4760 0.00000 511 2.4839 0.00000 512 2.4881 0.00000 513 2.5554 0.00000 514 2.6153 0.00000 515 2.6178 0.00000 516 2.6300 0.00000 517 2.6457 0.00000 518 2.6491 0.00000 519 2.6617 0.00000 520 2.6639 0.00000 521 2.6670 0.00000 522 2.6708 0.00000 523 2.6760 0.00000 524 2.6783 0.00000 525 2.7868 0.00000 526 2.7940 0.00000 527 2.7952 0.00000 528 2.8146 0.00000 529 2.8187 0.00000 530 2.8295 0.00000 531 2.8345 0.00000 532 2.8408 0.00000 533 2.8458 0.00000 534 2.9241 0.00000 535 2.9253 0.00000 536 2.9627 0.00000 537 2.9638 0.00000 538 3.1018 0.00000 539 3.1092 0.00000 540 3.1124 0.00000 541 3.1927 0.00000 542 3.1977 0.00000 543 3.2010 0.00000 544 3.2079 0.00000 545 3.2102 0.00000 546 3.2146 0.00000 547 3.3088 0.00000 548 3.3265 0.00000 549 3.3431 0.00000 550 3.3477 0.00000 551 3.5738 0.00000 552 3.5771 0.00000 553 3.6113 0.00000 554 3.6352 0.00000 555 3.6487 0.00000 556 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0.231E-06 -.186E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157039 -0.459215 0.00536 1.96455 3.18176 0.091934 -0.085247 0.212624 4.59194 4.80139 3.20795 0.081277 -0.127136 -0.413596 3.06803 1.96172 3.17019 -0.019242 -0.097281 0.304412 7.65170 4.80850 3.17543 -0.047962 -0.049039 0.283045 6.12997 1.96430 3.18356 -0.090878 -0.094770 0.165867 10.70835 4.80979 3.18245 0.077804 -0.071981 0.084306 9.17980 1.96806 3.20720 0.027216 -0.130245 -0.409647 1.53769 10.48647 3.19612 0.016896 0.130887 -0.178554 0.01599 7.63388 3.19620 -0.086178 0.266682 -0.185169 4.59731 10.48663 3.19451 -0.020063 0.113337 -0.119334 3.06597 7.63552 3.18524 0.056264 0.313645 -0.307793 7.65310 10.47962 3.17863 0.012424 0.082477 0.117337 6.11639 7.63249 3.19809 0.147488 0.275881 -0.228361 10.70616 10.48023 3.17811 0.040058 0.084425 0.130171 9.17945 7.62869 3.19964 0.041513 0.293656 0.024572 1.53083 0.99210 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3.07582 5.06570 9.28834 0.004438 -0.087493 0.178738 1.03258 6.93618 11.84189 0.027082 0.001313 0.001583 7.15303 5.05832 9.28295 0.000349 -0.047469 0.192089 5.11769 6.93762 11.84066 -0.030012 -0.004078 -0.005410 11.22636 5.05722 9.28427 -0.006303 -0.045124 0.191348 9.18768 6.93501 11.84717 0.003922 -0.000333 0.001506 3.07280 8.84610 9.28122 0.008756 -0.011552 0.211432 1.03913 10.72140 11.85087 -0.007762 0.020960 0.052235 7.14984 8.85225 9.30184 0.005907 -0.057821 0.116462 5.11121 10.72166 11.84958 0.004397 0.023878 0.054442 11.22589 8.85081 9.30257 -0.007957 -0.054155 0.118187 9.18806 10.72985 11.84782 0.004762 0.027266 0.052260 1.01294 3.07682 7.91731 0.069265 0.008318 0.128520 3.07311 1.24418 13.24692 0.001820 -0.002920 -0.108719 5.13742 3.07693 7.91631 -0.068354 0.005999 0.133362 7.14934 1.24695 13.25251 0.003176 -0.009582 -0.121287 9.18805 3.09874 7.89981 -0.000699 -0.080855 0.269217 11.22419 1.24689 13.25258 0.001536 -0.010350 -0.121287 1.04763 6.83833 7.92261 -0.073240 0.140243 0.212763 3.07720 5.05087 13.24657 -0.000862 -0.028589 -0.081699 5.10083 6.83866 7.92041 0.079382 0.139172 0.218711 7.15862 5.03516 13.24627 -0.013986 -0.002647 -0.082711 9.18862 6.83658 7.92443 -0.002061 0.126507 0.086578 11.22220 5.03346 13.24534 0.009354 -0.000700 -0.079521 1.03782 10.64254 7.91418 0.025223 0.093763 0.108149 3.07349 8.83841 13.25496 0.002760 -0.021292 -0.113944 5.10973 10.64168 7.91245 -0.020129 0.096363 0.113284 7.15761 8.84516 13.25059 -0.011173 -0.035393 -0.104262 9.18829 10.59951 7.92490 -0.000988 0.224522 0.107277 11.22150 8.84490 13.25110 0.009611 -0.034398 -0.104777 3.07679 3.15293 10.61499 -0.008681 -0.075478 -0.045616 1.03728 1.25036 10.55882 0.016267 -0.033430 -0.177773 7.15006 3.14149 10.60735 -0.002449 -0.003646 -0.053078 5.11222 1.25000 10.55862 -0.004921 -0.030737 -0.177105 11.22746 3.14083 10.60762 -0.000954 -0.000751 -0.049183 9.18813 1.25122 10.54252 -0.001215 -0.032102 -0.135820 3.07590 6.92885 10.60570 -0.002825 0.024416 -0.056265 1.03952 5.04094 10.54267 -0.015924 -0.017277 -0.106949 7.15127 6.92700 10.61330 0.002330 0.018414 -0.057265 5.11209 5.04123 10.54166 0.019738 -0.010462 -0.100923 11.22622 6.92590 10.61445 -0.003213 0.019313 -0.059180 9.18890 5.04009 10.54405 -0.004020 -0.029205 -0.128298 3.07567 10.70832 10.60975 -0.009536 0.067052 -0.061725 1.03965 8.82783 10.54428 -0.005910 -0.035921 -0.130675 7.14905 10.72000 10.60869 -0.005777 0.003809 -0.047268 5.11011 8.82901 10.54262 0.011534 -0.042414 -0.125422 11.22796 10.71985 10.60788 0.002499 0.005137 -0.038725 9.18933 8.82756 10.55417 -0.007081 -0.032246 -0.154275 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000551 0.002508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449903 eV energy without entropy= -665.1142449903 energy(sigma->0) = -665.11424499 d Force =-0.1741256E-14[-0.174E-14,-0.174E-14] d Energy =-0.2168235E-08 0.217E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 72 ------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.9313226E-09 ( 0.1212209E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951562E+03 energy without entropy= -0.635721951562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 111 total energy-change (2. order) :-0.3055902E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951562E+03 energy without entropy= -0.635721951562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0812 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3650 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 -95.9695 80 -95.8121 81 -95.9651 82 -95.8281 83 -95.9816 84 -95.8262 85 -76.3868 86 -76.4004 87 -76.3924 88 -76.3988 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3804 97 -76.4142 98 -76.3924 99 -76.4103 100 -76.3908 101 -76.4057 102 -76.3906 E-fermi : -0.2413 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2413378024 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 -74.6126 2.00000 10 -74.6115 2.00000 11 -74.6109 2.00000 12 -74.6084 2.00000 13 -74.6046 2.00000 14 -74.6045 2.00000 15 -74.6012 2.00000 16 -74.5981 2.00000 17 -39.0708 2.00000 18 -39.0461 2.00000 19 -39.0449 2.00000 20 -39.0114 2.00000 21 -39.0111 2.00000 22 -38.9956 2.00000 23 -38.9946 2.00000 24 -38.9437 2.00000 25 -38.9434 2.00000 26 -38.9411 2.00000 27 -38.9406 2.00000 28 -38.9251 2.00000 29 -38.9219 2.00000 30 -38.8863 2.00000 31 -38.8842 2.00000 32 -38.8797 2.00000 33 -38.8536 2.00000 34 -38.8517 2.00000 35 -38.8501 2.00000 36 -38.8495 2.00000 37 -38.8464 2.00000 38 -38.8461 2.00000 39 -38.8339 2.00000 40 -38.8313 2.00000 41 -38.8311 2.00000 42 -38.8308 2.00000 43 -38.8284 2.00000 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2.00000 237 -10.7007 2.00000 238 -10.6440 2.00000 239 -10.6376 2.00000 240 -9.4905 2.00000 241 -7.2487 2.00000 242 -7.0935 2.00000 243 -7.0871 2.00000 244 -7.0429 2.00000 245 -6.9585 2.00000 246 -6.9545 2.00000 247 -6.9488 2.00000 248 -6.9477 2.00000 249 -6.8473 2.00000 250 -6.5065 2.00000 251 -6.4956 2.00000 252 -6.4589 2.00000 253 -6.4541 2.00000 254 -6.4277 2.00000 255 -6.3575 2.00000 256 -6.3568 2.00000 257 -6.2962 2.00000 258 -6.2953 2.00000 259 -6.2192 2.00000 260 -6.2185 2.00000 261 -6.1958 2.00000 262 -6.1856 2.00000 263 -6.1684 2.00000 264 -6.1678 2.00000 265 -6.1675 2.00000 266 -6.1645 2.00000 267 -6.1507 2.00000 268 -6.1491 2.00000 269 -6.1031 2.00000 270 -6.1027 2.00000 271 -6.0948 2.00000 272 -6.0942 2.00000 273 -6.0888 2.00000 274 -6.0857 2.00000 275 -6.0079 2.00000 276 -6.0046 2.00000 277 -5.8692 2.00000 278 -5.8623 2.00000 279 -5.8325 2.00000 280 -5.8312 2.00000 281 -5.7497 2.00000 282 -5.6885 2.00000 283 -5.6866 2.00000 284 -5.6703 2.00000 285 -5.6647 2.00000 286 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 -.259E-07 0.205E-06 -.327E-07 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 -.273E-05 0.186E-05 -.102E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157039 -0.459216 0.00536 1.96455 3.18176 0.091934 -0.085247 0.212623 4.59194 4.80139 3.20795 0.081277 -0.127136 -0.413597 3.06803 1.96172 3.17019 -0.019242 -0.097281 0.304411 7.65170 4.80850 3.17543 -0.047962 -0.049039 0.283044 6.12997 1.96430 3.18356 -0.090878 -0.094770 0.165866 10.70835 4.80979 3.18245 0.077804 -0.071981 0.084305 9.17980 1.96806 3.20720 0.027216 -0.130244 -0.409648 1.53769 10.48647 3.19612 0.016896 0.130887 -0.178555 0.01599 7.63388 3.19620 -0.086178 0.266682 -0.185170 4.59731 10.48663 3.19451 -0.020063 0.113337 -0.119335 3.06597 7.63552 3.18524 0.056264 0.313646 -0.307794 7.65310 10.47962 3.17863 0.012424 0.082477 0.117336 6.11639 7.63249 3.19809 0.147488 0.275882 -0.228362 10.70616 10.48023 3.17811 0.040058 0.084425 0.130170 9.17945 7.62869 3.19964 0.041513 0.293656 0.024571 1.53083 0.99210 1.60605 0.035916 -0.054478 0.130043 0.01545 3.83617 1.60827 -0.002759 0.078772 0.222102 1.54111 0.99453 4.75790 -0.006945 0.053915 -0.147049 0.00227 3.83091 4.77115 -0.073829 0.071839 -0.216326 4.60401 0.99038 1.60769 -0.019208 -0.031256 0.106363 3.06842 3.83250 1.61012 -0.039273 0.164446 0.280389 4.59444 0.99593 4.75786 0.002465 0.029298 -0.135028 3.06862 3.81516 4.77987 -0.032892 0.094111 -0.142377 7.65635 0.99078 1.61437 0.071131 0.045379 0.134494 6.12006 3.83486 1.60847 -0.045292 0.066834 0.190815 7.65382 0.98245 4.76491 -0.076378 0.035264 -0.033454 6.13360 3.83077 4.77132 0.059818 0.096952 -0.266120 10.70580 0.99168 1.61469 -0.097641 0.041398 0.126053 9.18067 3.84007 1.60435 0.019519 -0.064796 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449901 eV energy without entropy= -665.1142449901 energy(sigma->0) = -665.11424499 d Force =-0.1741214E-14[-0.174E-14,-0.174E-14] d Energy =-0.1309672E-09 0.131E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 73 ------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1004082E-08 ( 0.1239691E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951561E+03 energy without entropy= -0.635721951561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 101 total energy-change (2. order) :-0.3783498E-09 (-0.1419763E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951561E+03 energy without entropy= -0.635721951561E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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-0.035921 -0.130677 7.14905 10.72000 10.60869 -0.005777 0.003809 -0.047269 5.11011 8.82901 10.54262 0.011532 -0.042413 -0.125424 11.22796 10.71985 10.60788 0.002498 0.005138 -0.038727 9.18933 8.82756 10.55417 -0.007082 -0.032246 -0.154276 ----------------------------------------------------------------------------------- total drift: 0.000173 0.000501 0.002685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449892 eV energy without entropy= -665.1142449892 energy(sigma->0) = -665.11424499 d Force =-0.1741178E-14[-0.174E-14,-0.174E-14] d Energy =-0.9313226E-09 0.931E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 74 ------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.4365575E-09 ( 0.1303272E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951561E+03 energy without entropy= -0.635721951561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.1018634E-08 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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0.896E-06 -.685E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459217 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212621 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413598 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304409 7.65170 4.80850 3.17543 -0.047962 -0.049039 0.283043 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165864 10.70835 4.80979 3.18245 0.077804 -0.071981 0.084304 9.17980 1.96806 3.20720 0.027216 -0.130244 -0.409649 1.53769 10.48647 3.19612 0.016896 0.130887 -0.178557 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185172 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119336 3.06597 7.63552 3.18524 0.056264 0.313646 -0.307795 7.65310 10.47962 3.17863 0.012424 0.082477 0.117335 6.11639 7.63249 3.19809 0.147488 0.275882 -0.228364 10.70616 10.48023 3.17811 0.040058 0.084425 0.130168 9.17945 7.62869 3.19964 0.041513 0.293657 0.024570 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130042 0.01545 3.83617 1.60827 -0.002759 0.078772 0.222101 1.54111 0.99453 4.75790 -0.006945 0.053915 -0.147051 0.00227 3.83091 4.77115 -0.073829 0.071839 -0.216328 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106362 3.06842 3.83250 1.61012 -0.039273 0.164446 0.280387 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135029 3.06862 3.81516 4.77987 -0.032892 0.094112 -0.142379 7.65635 0.99078 1.61437 0.071131 0.045379 0.134493 6.12006 3.83486 1.60847 -0.045292 0.066835 0.190814 7.65382 0.98245 4.76491 -0.076378 0.035264 -0.033455 6.13360 3.83077 4.77132 0.059818 0.096953 -0.266121 10.70580 0.99168 1.61469 -0.097641 0.041398 0.126052 9.18067 3.84007 1.60435 0.019519 -0.064796 0.161675 10.70726 0.98258 4.76535 0.074966 0.044089 -0.055281 9.18154 3.84501 4.75474 -0.042771 0.115950 -0.194111 1.53608 6.67291 1.60299 0.035595 -0.067516 0.266493 0.01555 9.51659 1.61078 0.004755 -0.059868 0.162796 1.55052 6.67930 4.75293 -0.020119 -0.070235 0.007892 0.00786 9.52741 4.76354 -0.055587 -0.159702 -0.088435 4.60148 6.67177 1.60262 -0.094674 -0.057717 0.278171 3.06753 9.53004 1.61051 -0.007764 -0.100957 0.222732 4.58430 6.67779 4.75390 -0.024217 -0.075185 -0.011705 3.06784 9.53258 4.77052 -0.001240 -0.204724 -0.061784 7.65438 6.68392 1.61671 -0.074045 -0.039575 0.058140 6.11914 9.51590 1.61119 -0.007932 -0.072217 0.154959 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225164 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080757 10.70879 6.68393 1.61555 0.023753 -0.052668 0.093213 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148190 10.71946 6.68047 4.78268 -0.040925 -0.107363 -0.218405 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153354 3.07467 1.26517 9.32260 0.006013 0.001850 0.054398 1.03901 3.16006 11.84938 -0.011567 -0.054295 0.013754 7.14901 1.26879 9.30119 -0.000420 0.003728 0.129852 5.11386 3.16127 11.84919 0.007027 -0.058209 0.008116 11.22782 1.26830 9.30166 -0.001494 0.000608 0.127269 9.18862 3.15747 11.84446 0.002630 -0.071791 0.011790 3.07582 5.06570 9.28834 0.004438 -0.087500 0.178754 1.03258 6.93618 11.84189 0.027083 0.001311 0.001594 7.15303 5.05832 9.28295 0.000349 -0.047473 0.192104 5.11769 6.93762 11.84066 -0.030013 -0.004080 -0.005398 11.22636 5.05722 9.28427 -0.006303 -0.045128 0.191364 9.18768 6.93501 11.84717 0.003922 -0.000333 0.001515 3.07280 8.84610 9.28122 0.008757 -0.011556 0.211446 1.03913 10.72140 11.85087 -0.007762 0.020960 0.052243 7.14984 8.85225 9.30184 0.005907 -0.057826 0.116474 5.11121 10.72166 11.84958 0.004398 0.023878 0.054451 11.22589 8.85081 9.30257 -0.007956 -0.054160 0.118200 9.18806 10.72985 11.84782 0.004762 0.027264 0.052267 1.01294 3.07682 7.91731 0.069266 0.008319 0.128518 3.07311 1.24418 13.24692 0.001820 -0.002920 -0.108721 5.13742 3.07693 7.91631 -0.068354 0.006000 0.133360 7.14934 1.24695 13.25251 0.003176 -0.009581 -0.121290 9.18805 3.09874 7.89981 -0.000699 -0.080854 0.269215 11.22419 1.24689 13.25258 0.001536 -0.010349 -0.121289 1.04763 6.83833 7.92261 -0.073241 0.140244 0.212761 3.07720 5.05087 13.24657 -0.000862 -0.028588 -0.081701 5.10083 6.83866 7.92041 0.079382 0.139174 0.218708 7.15862 5.03516 13.24627 -0.013986 -0.002646 -0.082714 9.18862 6.83658 7.92443 -0.002061 0.126509 0.086575 11.22220 5.03346 13.24534 0.009354 -0.000700 -0.079523 1.03782 10.64254 7.91418 0.025223 0.093764 0.108147 3.07349 8.83841 13.25496 0.002760 -0.021292 -0.113946 5.10973 10.64168 7.91245 -0.020129 0.096364 0.113282 7.15761 8.84516 13.25059 -0.011173 -0.035393 -0.104264 9.18829 10.59951 7.92490 -0.000988 0.224523 0.107275 11.22150 8.84490 13.25110 0.009611 -0.034398 -0.104780 3.07679 3.15293 10.61499 -0.008682 -0.075477 -0.045618 1.03728 1.25036 10.55882 0.016267 -0.033429 -0.177775 7.15006 3.14149 10.60735 -0.002450 -0.003646 -0.053080 5.11222 1.25000 10.55862 -0.004921 -0.030736 -0.177107 11.22746 3.14083 10.60762 -0.000954 -0.000751 -0.049185 9.18813 1.25122 10.54252 -0.001215 -0.032101 -0.135822 3.07590 6.92885 10.60570 -0.002825 0.024417 -0.056267 1.03952 5.04094 10.54267 -0.015924 -0.017276 -0.106951 7.15127 6.92700 10.61330 0.002330 0.018415 -0.057267 5.11209 5.04123 10.54166 0.019738 -0.010462 -0.100925 11.22622 6.92590 10.61445 -0.003213 0.019314 -0.059182 9.18890 5.04009 10.54405 -0.004020 -0.029205 -0.128300 3.07567 10.70832 10.60975 -0.009537 0.067053 -0.061727 1.03965 8.82783 10.54428 -0.005910 -0.035920 -0.130677 7.14905 10.72000 10.60869 -0.005777 0.003810 -0.047270 5.11011 8.82901 10.54262 0.011533 -0.042413 -0.125424 11.22796 10.71985 10.60788 0.002498 0.005138 -0.038727 9.18933 8.82756 10.55417 -0.007081 -0.032245 -0.154277 ----------------------------------------------------------------------------------- total drift: 0.000174 0.000484 0.002750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449882 eV energy without entropy= -665.1142449882 energy(sigma->0) = -665.11424499 d Force =-0.1741150E-14[-0.174E-14,-0.174E-14] d Energy =-0.9604264E-09 0.960E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 75 ------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1629815E-08 ( 0.1279109E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 86 total energy-change (2. order) : 0.5820766E-10 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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E-fermi : -0.2421 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2421303493 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 -74.6126 2.00000 10 -74.6115 2.00000 11 -74.6109 2.00000 12 -74.6084 2.00000 13 -74.6046 2.00000 14 -74.6045 2.00000 15 -74.6012 2.00000 16 -74.5981 2.00000 17 -39.0708 2.00000 18 -39.0461 2.00000 19 -39.0449 2.00000 20 -39.0114 2.00000 21 -39.0111 2.00000 22 -38.9956 2.00000 23 -38.9946 2.00000 24 -38.9437 2.00000 25 -38.9434 2.00000 26 -38.9411 2.00000 27 -38.9406 2.00000 28 -38.9251 2.00000 29 -38.9219 2.00000 30 -38.8863 2.00000 31 -38.8842 2.00000 32 -38.8797 2.00000 33 -38.8536 2.00000 34 -38.8517 2.00000 35 -38.8501 2.00000 36 -38.8495 2.00000 37 -38.8464 2.00000 38 -38.8461 2.00000 39 -38.8339 2.00000 40 -38.8313 2.00000 41 -38.8311 2.00000 42 -38.8308 2.00000 43 -38.8284 2.00000 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 -.148E-06 -.345E-06 -.261E-06 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 0.151E-05 -.257E-05 -.819E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459218 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212621 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413599 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304409 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283042 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165864 10.70835 4.80979 3.18245 0.077804 -0.071981 0.084303 9.17980 1.96806 3.20720 0.027216 -0.130244 -0.409650 1.53769 10.48647 3.19612 0.016896 0.130887 -0.178557 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185172 4.59731 10.48663 3.19451 -0.020063 0.113338 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7.15006 3.14149 10.60735 -0.002449 -0.003646 -0.053080 5.11222 1.25000 10.55862 -0.004921 -0.030736 -0.177108 11.22746 3.14083 10.60762 -0.000954 -0.000751 -0.049185 9.18813 1.25122 10.54252 -0.001215 -0.032101 -0.135822 3.07590 6.92885 10.60570 -0.002825 0.024417 -0.056267 1.03952 5.04094 10.54267 -0.015924 -0.017276 -0.106951 7.15127 6.92700 10.61330 0.002330 0.018414 -0.057268 5.11209 5.04123 10.54166 0.019738 -0.010462 -0.100925 11.22622 6.92590 10.61445 -0.003214 0.019313 -0.059183 9.18890 5.04009 10.54405 -0.004020 -0.029205 -0.128301 3.07567 10.70832 10.60975 -0.009536 0.067053 -0.061728 1.03965 8.82783 10.54428 -0.005909 -0.035921 -0.130678 7.14905 10.72000 10.60869 -0.005777 0.003809 -0.047270 5.11011 8.82901 10.54262 0.011534 -0.042413 -0.125425 11.22796 10.71985 10.60788 0.002499 0.005138 -0.038728 9.18933 8.82756 10.55417 -0.007081 -0.032245 -0.154277 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000469 0.002795 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449876 eV energy without entropy= -665.1142449876 energy(sigma->0) = -665.11424499 d Force =-0.1741127E-14[-0.174E-14,-0.174E-14] d Energy =-0.6693881E-09 0.669E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 76 ------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2910383E-10 ( 0.1277331E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 80 total energy-change (2. order) :-0.1600711E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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13.25496 0.002760 -0.021292 -0.113947 5.10973 10.64168 7.91245 -0.020129 0.096365 0.113281 7.15761 8.84516 13.25059 -0.011173 -0.035392 -0.104265 9.18829 10.59951 7.92490 -0.000988 0.224524 0.107274 11.22150 8.84490 13.25110 0.009611 -0.034397 -0.104780 3.07679 3.15293 10.61499 -0.008682 -0.075477 -0.045619 1.03728 1.25036 10.55882 0.016267 -0.033429 -0.177775 7.15006 3.14149 10.60735 -0.002450 -0.003646 -0.053081 5.11222 1.25000 10.55862 -0.004921 -0.030736 -0.177108 11.22746 3.14083 10.60762 -0.000954 -0.000751 -0.049185 9.18813 1.25122 10.54252 -0.001215 -0.032101 -0.135822 3.07590 6.92885 10.60570 -0.002825 0.024417 -0.056267 1.03952 5.04094 10.54267 -0.015924 -0.017276 -0.106951 7.15127 6.92700 10.61330 0.002330 0.018415 -0.057268 5.11209 5.04123 10.54166 0.019738 -0.010462 -0.100925 11.22622 6.92590 10.61445 -0.003213 0.019314 -0.059183 9.18890 5.04009 10.54405 -0.004020 -0.029205 -0.128301 3.07567 10.70832 10.60975 -0.009537 0.067053 -0.061728 1.03965 8.82783 10.54428 -0.005910 -0.035920 -0.130678 7.14905 10.72000 10.60869 -0.005777 0.003810 -0.047271 5.11011 8.82901 10.54262 0.011534 -0.042413 -0.125425 11.22796 10.71985 10.60788 0.002498 0.005138 -0.038728 9.18933 8.82756 10.55417 -0.007081 -0.032245 -0.154278 ----------------------------------------------------------------------------------- total drift: 0.000175 0.000458 0.002832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449878 eV energy without entropy= -665.1142449878 energy(sigma->0) = -665.11424499 d Force =-0.1741111E-14[-0.174E-14,-0.174E-14] d Energy = 0.1891749E-09-0.189E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 77 ------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.5966285E-09 ( 0.1307502E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 75 total energy-change (2. order) : 0.8731149E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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2.00000 352 -3.7086 2.00000 353 -3.7043 2.00000 354 -3.6782 2.00000 355 -3.6750 2.00000 356 -3.6623 2.00000 357 -3.6490 2.00000 358 -3.6432 2.00000 359 -3.6403 2.00000 360 -3.6159 2.00000 361 -3.6100 2.00000 362 -3.6063 2.00000 363 -3.6059 2.00000 364 -3.5786 2.00000 365 -3.5762 2.00000 366 -3.5599 2.00000 367 -3.5355 2.00000 368 -3.5090 2.00000 369 -3.5055 2.00000 370 -3.4948 2.00000 371 -3.4928 2.00000 372 -3.4860 2.00000 373 -3.4348 2.00000 374 -3.4264 2.00000 375 -3.3855 2.00000 376 -3.3702 2.00000 377 -3.3558 2.00000 378 -3.3207 2.00000 379 -3.3091 2.00000 380 -3.2884 2.00000 381 -3.2179 2.00000 382 -3.2150 2.00000 383 -3.1898 2.00000 384 -3.1868 2.00000 385 -3.1562 2.00000 386 -3.1552 2.00000 387 -3.1458 2.00000 388 -3.1449 2.00000 389 -3.1125 2.00000 390 -3.1103 2.00000 391 -3.1080 2.00000 392 -3.1045 2.00000 393 -3.0982 2.00000 394 -3.0932 2.00000 395 -3.0842 2.00000 396 -3.0759 2.00000 397 -3.0699 2.00000 398 -3.0635 2.00000 399 -3.0437 2.00000 400 -3.0396 2.00000 401 -3.0246 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-.620E-05 -.448E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459218 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212620 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413599 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304408 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283042 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165863 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084303 9.17980 1.96806 3.20720 0.027216 -0.130244 -0.409650 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178558 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185173 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119338 3.06597 7.63552 3.18524 0.056264 0.313646 -0.307796 7.65310 10.47962 3.17863 0.012424 0.082478 0.117333 6.11639 7.63249 3.19809 0.147488 0.275882 -0.228365 10.70616 10.48023 3.17811 0.040058 0.084426 0.130167 9.17945 7.62869 3.19964 0.041513 0.293657 0.024569 1.53083 0.99210 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4.76354 -0.055587 -0.159701 -0.088436 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278169 3.06753 9.53004 1.61051 -0.007765 -0.100956 0.222731 4.58430 6.67779 4.75390 -0.024217 -0.075184 -0.011706 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061785 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058139 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154958 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225165 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080759 10.70879 6.68393 1.61555 0.023753 -0.052668 0.093212 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148189 10.71946 6.68047 4.78268 -0.040925 -0.107363 -0.218406 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153356 3.07467 1.26517 9.32260 0.006013 0.001848 0.054402 1.03901 3.16006 11.84938 -0.011568 -0.054296 0.013758 7.14901 1.26879 9.30119 -0.000420 0.003726 0.129856 5.11386 3.16127 11.84919 0.007027 -0.058210 0.008120 11.22782 1.26830 9.30166 -0.001494 0.000606 0.127274 9.18862 3.15747 11.84446 0.002630 -0.071792 0.011794 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10.54267 -0.015924 -0.017276 -0.106952 7.15127 6.92700 10.61330 0.002331 0.018415 -0.057268 5.11209 5.04123 10.54166 0.019738 -0.010462 -0.100926 11.22622 6.92590 10.61445 -0.003213 0.019314 -0.059183 9.18890 5.04009 10.54405 -0.004020 -0.029205 -0.128301 3.07567 10.70832 10.60975 -0.009536 0.067053 -0.061728 1.03965 8.82783 10.54428 -0.005910 -0.035920 -0.130678 7.14905 10.72000 10.60869 -0.005777 0.003810 -0.047271 5.11011 8.82901 10.54262 0.011534 -0.042413 -0.125426 11.22796 10.71985 10.60788 0.002499 0.005138 -0.038728 9.18933 8.82756 10.55417 -0.007081 -0.032246 -0.154278 ----------------------------------------------------------------------------------- total drift: 0.000178 0.000449 0.002862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449873 eV energy without entropy= -665.1142449873 energy(sigma->0) = -665.11424499 d Force =-0.1741099E-14[-0.174E-14,-0.174E-14] d Energy =-0.4365575E-09 0.437E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 78 ------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.7275958E-09 ( 0.1318691E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) :-0.3346941E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 0.664E-07 0.111E-06 -.718E-08 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 0.932E-06 0.477E-05 -.167E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459219 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212620 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413600 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304408 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283041 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165863 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084302 9.17980 1.96806 3.20720 0.027216 -0.130244 -0.409651 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178558 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185173 4.59731 10.48663 3.19451 -0.020063 0.113338 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449878 eV energy without entropy= -665.1142449878 energy(sigma->0) = -665.11424499 d Force =-0.1741088E-14[-0.174E-14,-0.174E-14] d Energy = 0.4802132E-09-0.480E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 79 ------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.4511094E-09 ( 0.1312158E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 69 total energy-change (2. order) :-0.6402843E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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0.304408 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283041 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165863 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084302 9.17980 1.96806 3.20720 0.027216 -0.130244 -0.409651 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178558 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185173 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119338 3.06597 7.63552 3.18524 0.056264 0.313646 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117333 6.11639 7.63249 3.19809 0.147488 0.275882 -0.228365 10.70616 10.48023 3.17811 0.040058 0.084426 0.130167 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130040 0.01545 3.83617 1.60827 -0.002759 0.078772 0.222099 1.54111 0.99453 4.75790 -0.006945 0.053915 -0.147052 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216329 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280386 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135031 3.06862 3.81516 4.77987 -0.032892 0.094112 -0.142380 7.65635 0.99078 1.61437 0.071132 0.045380 0.134491 6.12006 3.83486 1.60847 -0.045292 0.066835 0.190812 7.65382 0.98245 4.76491 -0.076378 0.035265 -0.033457 6.13360 3.83077 4.77132 0.059818 0.096953 -0.266123 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064796 0.161673 10.70726 0.98258 4.76535 0.074965 0.044089 -0.055282 9.18154 3.84501 4.75474 -0.042771 0.115951 -0.194113 1.53608 6.67291 1.60299 0.035595 -0.067515 0.266492 0.01555 9.51659 1.61078 0.004755 -0.059868 0.162794 1.55052 6.67930 4.75293 -0.020119 -0.070234 0.007891 0.00786 9.52741 4.76354 -0.055587 -0.159701 -0.088436 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278169 3.06753 9.53004 1.61051 -0.007765 -0.100956 0.222730 4.58430 6.67779 4.75390 -0.024217 -0.075184 -0.011707 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061786 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058138 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154958 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225165 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080759 10.70879 6.68393 1.61555 0.023753 -0.052667 0.093212 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148189 10.71946 6.68047 4.78268 -0.040925 -0.107363 -0.218407 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153356 3.07467 1.26517 9.32260 0.006013 0.001847 0.054403 1.03901 3.16006 11.84938 -0.011568 -0.054297 0.013760 7.14901 1.26879 9.30119 -0.000419 0.003725 0.129857 5.11386 3.16127 11.84919 0.007027 -0.058211 0.008122 11.22782 1.26830 9.30166 -0.001494 0.000605 0.127276 9.18862 3.15747 11.84446 0.002630 -0.071793 0.011796 3.07582 5.06570 9.28834 0.004438 -0.087505 0.178764 1.03258 6.93618 11.84189 0.027084 0.001311 0.001600 7.15303 5.05832 9.28295 0.000348 -0.047475 0.192114 5.11769 6.93762 11.84066 -0.030014 -0.004081 -0.005391 11.22636 5.05722 9.28427 -0.006303 -0.045131 0.191374 9.18768 6.93501 11.84717 0.003922 -0.000334 0.001521 3.07280 8.84610 9.28122 0.008757 -0.011559 0.211456 1.03913 10.72140 11.85087 -0.007762 0.020960 0.052249 7.14984 8.85225 9.30184 0.005906 -0.057829 0.116481 5.11121 10.72166 11.84958 0.004398 0.023877 0.054456 11.22589 8.85081 9.30257 -0.007955 -0.054164 0.118208 9.18806 10.72985 11.84782 0.004761 0.027262 0.052272 1.01294 3.07682 7.91731 0.069266 0.008319 0.128517 3.07311 1.24418 13.24692 0.001820 -0.002919 -0.108723 5.13742 3.07693 7.91631 -0.068354 0.006001 0.133358 7.14934 1.24695 13.25251 0.003176 -0.009581 -0.121291 9.18805 3.09874 7.89981 -0.000699 -0.080853 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010349 -0.121291 1.04763 6.83833 7.92261 -0.073241 0.140245 0.212759 3.07720 5.05087 13.24657 -0.000862 -0.028588 -0.081703 5.10083 6.83866 7.92041 0.079383 0.139174 0.218707 7.15862 5.03516 13.24627 -0.013986 -0.002646 -0.082715 9.18862 6.83658 7.92443 -0.002061 0.126509 0.086574 11.22220 5.03346 13.24534 0.009354 -0.000699 -0.079525 1.03782 10.64254 7.91418 0.025223 0.093765 0.108146 3.07349 8.83841 13.25496 0.002760 -0.021292 -0.113948 5.10973 10.64168 7.91245 -0.020129 0.096365 0.113281 7.15761 8.84516 13.25059 -0.011173 -0.035393 -0.104266 9.18829 10.59951 7.92490 -0.000988 0.224524 0.107274 11.22150 8.84490 13.25110 0.009611 -0.034398 -0.104781 3.07679 3.15293 10.61499 -0.008681 -0.075477 -0.045620 1.03728 1.25036 10.55882 0.016267 -0.033429 -0.177776 7.15006 3.14149 10.60735 -0.002449 -0.003645 -0.053081 5.11222 1.25000 10.55862 -0.004922 -0.030735 -0.177109 11.22746 3.14083 10.60762 -0.000954 -0.000750 -0.049186 9.18813 1.25122 10.54252 -0.001215 -0.032101 -0.135823 3.07590 6.92885 10.60570 -0.002825 0.024418 -0.056268 1.03952 5.04094 10.54267 -0.015924 -0.017276 -0.106952 7.15127 6.92700 10.61330 0.002330 0.018415 -0.057269 5.11209 5.04123 10.54166 0.019738 -0.010461 -0.100926 11.22622 6.92590 10.61445 -0.003214 0.019315 -0.059184 9.18890 5.04009 10.54405 -0.004020 -0.029204 -0.128302 3.07567 10.70832 10.60975 -0.009536 0.067054 -0.061729 1.03965 8.82783 10.54428 -0.005910 -0.035920 -0.130678 7.14905 10.72000 10.60869 -0.005777 0.003810 -0.047271 5.11011 8.82901 10.54262 0.011534 -0.042413 -0.125426 11.22796 10.71985 10.60788 0.002499 0.005138 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032245 -0.154278 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000437 0.002906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449877 eV energy without entropy= -665.1142449877 energy(sigma->0) = -665.11424499 d Force =-0.1741080E-14[-0.174E-14,-0.174E-14] d Energy =-0.1455192E-09 0.146E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 80 ------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.5675247E-09 ( 0.1281497E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 67 total energy-change (2. order) :-0.3783498E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0812 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3651 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 -95.9695 80 -95.8121 81 -95.9651 82 -95.8281 83 -95.9816 84 -95.8262 85 -76.3868 86 -76.4004 87 -76.3924 88 -76.3988 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3804 97 -76.4142 98 -76.3924 99 -76.4103 100 -76.3908 101 -76.4057 102 -76.3906 E-fermi : -0.2433 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2432796859 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 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2.00000 204 -13.4723 2.00000 205 -13.4209 2.00000 206 -13.2430 2.00000 207 -13.2390 2.00000 208 -13.2307 2.00000 209 -13.2295 2.00000 210 -13.2038 2.00000 211 -13.1574 2.00000 212 -13.1494 2.00000 213 -13.1441 2.00000 214 -13.1324 2.00000 215 -13.0522 2.00000 216 -13.0520 2.00000 217 -12.9388 2.00000 218 -12.9383 2.00000 219 -12.9147 2.00000 220 -12.9009 2.00000 221 -12.8829 2.00000 222 -12.8755 2.00000 223 -12.0507 2.00000 224 -12.0504 2.00000 225 -12.0447 2.00000 226 -12.0441 2.00000 227 -11.8227 2.00000 228 -11.8174 2.00000 229 -11.7721 2.00000 230 -11.7715 2.00000 231 -11.6133 2.00000 232 -11.3705 2.00000 233 -11.3672 2.00000 234 -11.3626 2.00000 235 -11.3575 2.00000 236 -10.7019 2.00000 237 -10.7007 2.00000 238 -10.6440 2.00000 239 -10.6376 2.00000 240 -9.4905 2.00000 241 -7.2487 2.00000 242 -7.0935 2.00000 243 -7.0871 2.00000 244 -7.0429 2.00000 245 -6.9585 2.00000 246 -6.9545 2.00000 247 -6.9488 2.00000 248 -6.9477 2.00000 249 -6.8473 2.00000 250 -6.5065 2.00000 251 -6.4956 2.00000 252 -6.4589 2.00000 253 -6.4541 2.00000 254 -6.4277 2.00000 255 -6.3575 2.00000 256 -6.3568 2.00000 257 -6.2962 2.00000 258 -6.2953 2.00000 259 -6.2192 2.00000 260 -6.2185 2.00000 261 -6.1958 2.00000 262 -6.1856 2.00000 263 -6.1684 2.00000 264 -6.1678 2.00000 265 -6.1675 2.00000 266 -6.1645 2.00000 267 -6.1507 2.00000 268 -6.1491 2.00000 269 -6.1031 2.00000 270 -6.1027 2.00000 271 -6.0948 2.00000 272 -6.0942 2.00000 273 -6.0888 2.00000 274 -6.0857 2.00000 275 -6.0079 2.00000 276 -6.0046 2.00000 277 -5.8692 2.00000 278 -5.8623 2.00000 279 -5.8325 2.00000 280 -5.8312 2.00000 281 -5.7497 2.00000 282 -5.6885 2.00000 283 -5.6866 2.00000 284 -5.6703 2.00000 285 -5.6647 2.00000 286 -5.4203 2.00000 287 -5.4117 2.00000 288 -5.3246 2.00000 289 -5.3168 2.00000 290 -5.2250 2.00000 291 -5.2237 2.00000 292 -5.1578 2.00000 293 -5.0932 2.00000 294 -5.0898 2.00000 295 -5.0820 2.00000 296 -5.0787 2.00000 297 -5.0633 2.00000 298 -5.0561 2.00000 299 -5.0070 2.00000 300 -5.0057 2.00000 301 -4.9871 2.00000 302 -4.9851 2.00000 303 -4.9763 2.00000 304 -4.9759 2.00000 305 -4.9615 2.00000 306 -4.9515 2.00000 307 -4.9145 2.00000 308 -4.9086 2.00000 309 -4.8463 2.00000 310 -4.8438 2.00000 311 -4.7847 2.00000 312 -4.7817 2.00000 313 -4.7662 2.00000 314 -4.7446 2.00000 315 -4.7317 2.00000 316 -4.7217 2.00000 317 -4.6874 2.00000 318 -4.6825 2.00000 319 -4.6252 2.00000 320 -4.6236 2.00000 321 -4.5593 2.00000 322 -4.5487 2.00000 323 -4.5368 2.00000 324 -4.5339 2.00000 325 -4.4812 2.00000 326 -4.4670 2.00000 327 -4.3224 2.00000 328 -4.3217 2.00000 329 -4.3127 2.00000 330 -4.3104 2.00000 331 -4.2851 2.00000 332 -4.2777 2.00000 333 -4.2629 2.00000 334 -4.2526 2.00000 335 -4.2334 2.00000 336 -4.2257 2.00000 337 -4.1627 2.00000 338 -4.1607 2.00000 339 -4.1598 2.00000 340 -4.1554 2.00000 341 -4.0959 2.00000 342 -4.0944 2.00000 343 -4.0445 2.00000 344 -4.0300 2.00000 345 -3.8992 2.00000 346 -3.8947 2.00000 347 -3.8687 2.00000 348 -3.8244 2.00000 349 -3.7908 2.00000 350 -3.7832 2.00000 351 -3.7575 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-.224E-05 -.295E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459219 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212620 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413600 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304408 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283041 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084302 9.17980 1.96806 3.20720 0.027216 -0.130244 -0.409651 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178558 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185173 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119338 3.06597 7.63552 3.18524 0.056264 0.313646 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117333 6.11639 7.63249 3.19809 0.147488 0.275882 -0.228366 10.70616 10.48023 3.17811 0.040058 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130040 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222099 1.54111 0.99453 4.75790 -0.006945 0.053915 -0.147052 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216329 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135031 3.06862 3.81516 4.77987 -0.032892 0.094112 -0.142380 7.65635 0.99078 1.61437 0.071132 0.045380 0.134491 6.12006 3.83486 1.60847 -0.045292 0.066835 0.190812 7.65382 0.98245 4.76491 -0.076378 0.035265 -0.033457 6.13360 3.83077 4.77132 0.059818 0.096953 -0.266123 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064796 0.161673 10.70726 0.98258 4.76535 0.074965 0.044089 -0.055283 9.18154 3.84501 4.75474 -0.042771 0.115951 -0.194113 1.53608 6.67291 1.60299 0.035595 -0.067515 0.266492 0.01555 9.51659 1.61078 0.004755 -0.059868 0.162794 1.55052 6.67930 4.75293 -0.020119 -0.070234 0.007891 0.00786 9.52741 4.76354 -0.055587 -0.159701 -0.088437 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278169 3.06753 9.53004 1.61051 -0.007764 -0.100956 0.222730 4.58430 6.67779 4.75390 -0.024217 -0.075184 -0.011707 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061786 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058138 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154958 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225166 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080759 10.70879 6.68393 1.61555 0.023753 -0.052667 0.093212 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148188 10.71946 6.68047 4.78268 -0.040925 -0.107363 -0.218407 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153356 3.07467 1.26517 9.32260 0.006013 0.001846 0.054404 1.03901 3.16006 11.84938 -0.011568 -0.054297 0.013760 7.14901 1.26879 9.30119 -0.000420 0.003725 0.129858 5.11386 3.16127 11.84919 0.007027 -0.058211 0.008123 11.22782 1.26830 9.30166 -0.001494 0.000605 0.127277 9.18862 3.15747 11.84446 0.002630 -0.071793 0.011796 3.07582 5.06570 9.28834 0.004438 -0.087505 0.178765 1.03258 6.93618 11.84189 0.027084 0.001311 0.001601 7.15303 5.05832 9.28295 0.000348 -0.047476 0.192115 5.11769 6.93762 11.84066 -0.030014 -0.004081 -0.005390 11.22636 5.05722 9.28427 -0.006303 -0.045131 0.191375 9.18768 6.93501 11.84717 0.003922 -0.000334 0.001521 3.07280 8.84610 9.28122 0.008757 -0.011559 0.211457 1.03913 10.72140 11.85087 -0.007762 0.020960 0.052249 7.14984 8.85225 9.30184 0.005906 -0.057829 0.116482 5.11121 10.72166 11.84958 0.004398 0.023877 0.054457 11.22589 8.85081 9.30257 -0.007955 -0.054164 0.118209 9.18806 10.72985 11.84782 0.004762 0.027262 0.052273 1.01294 3.07682 7.91731 0.069266 0.008319 0.128516 3.07311 1.24418 13.24692 0.001820 -0.002919 -0.108723 5.13742 3.07693 7.91631 -0.068354 0.006001 0.133358 7.14934 1.24695 13.25251 0.003176 -0.009581 -0.121291 9.18805 3.09874 7.89981 -0.000699 -0.080853 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010349 -0.121291 1.04763 6.83833 7.92261 -0.073240 0.140245 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10.54267 -0.015924 -0.017276 -0.106952 7.15127 6.92700 10.61330 0.002330 0.018415 -0.057269 5.11209 5.04123 10.54166 0.019738 -0.010461 -0.100926 11.22622 6.92590 10.61445 -0.003213 0.019314 -0.059184 9.18890 5.04009 10.54405 -0.004020 -0.029204 -0.128302 3.07567 10.70832 10.60975 -0.009536 0.067054 -0.061729 1.03965 8.82783 10.54428 -0.005910 -0.035920 -0.130679 7.14905 10.72000 10.60869 -0.005777 0.003810 -0.047271 5.11011 8.82901 10.54262 0.011534 -0.042413 -0.125426 11.22796 10.71985 10.60788 0.002499 0.005138 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032245 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000433 0.002922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449880 eV energy without entropy= -665.1142449880 energy(sigma->0) = -665.11424499 d Force =-0.1741073E-14[-0.174E-14,-0.174E-14] d Energy = 0.3055902E-09-0.306E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 81 ------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1324224E-08 ( 0.1356510E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951558E+03 energy without entropy= -0.635721951558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 67 total energy-change (2. order) :-0.1396984E-08 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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E-fermi : -0.2434 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2434487510 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 -74.6126 2.00000 10 -74.6115 2.00000 11 -74.6109 2.00000 12 -74.6084 2.00000 13 -74.6046 2.00000 14 -74.6045 2.00000 15 -74.6012 2.00000 16 -74.5981 2.00000 17 -39.0708 2.00000 18 -39.0461 2.00000 19 -39.0449 2.00000 20 -39.0114 2.00000 21 -39.0111 2.00000 22 -38.9956 2.00000 23 -38.9946 2.00000 24 -38.9437 2.00000 25 -38.9434 2.00000 26 -38.9411 2.00000 27 -38.9406 2.00000 28 -38.9251 2.00000 29 -38.9219 2.00000 30 -38.8863 2.00000 31 -38.8842 2.00000 32 -38.8797 2.00000 33 -38.8536 2.00000 34 -38.8517 2.00000 35 -38.8501 2.00000 36 -38.8495 2.00000 37 -38.8464 2.00000 38 -38.8461 2.00000 39 -38.8339 2.00000 40 -38.8313 2.00000 41 -38.8311 2.00000 42 -38.8308 2.00000 43 -38.8284 2.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449877 eV energy without entropy= -665.1142449877 energy(sigma->0) = -665.11424499 d Force =-0.1741065E-14[-0.174E-14,-0.174E-14] d Energy =-0.3055902E-09 0.306E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 82 ------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1295120E-08 ( 0.1323154E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 94 total energy-change (2. order) :-0.2983143E-08 ( 0.1471836E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951562E+03 energy without entropy= -0.635721951562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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2652.01110 2635.45256 2612.02438 0.00138 -1.27233 -0.00557 Kinetic 12417.12456 12329.60787 12482.27322 -0.18658 -3.33775 -0.02701 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -29.90716 -30.10340 -20.81375 -0.00100 -0.01554 -0.00012 ------------------------------------------------------------------------------------- Total -1.65482 -47.21400 -14.79680 0.16008 -2.57832 0.01498 in kB -0.58694 -16.74616 -5.24822 0.05678 -0.91449 0.00531 external pressure = -7.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4517.17 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 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-.924E+03 -.175E+00 0.920E+01 0.928E+03 -.581E-02 -.102E+01 -.376E+01 -.230E-05 0.722E-08 -.274E-06 0.141E+01 0.103E+01 -.847E+03 -.167E+01 -.915E+00 0.843E+03 0.267E+00 -.155E+00 0.339E+01 -.188E-05 -.184E-06 -.549E-08 -.461E-01 -.809E+01 -.924E+03 0.463E-01 0.908E+01 0.927E+03 0.221E-02 -.990E+00 -.376E+01 -.161E-05 0.150E-06 0.201E-06 0.350E+00 0.135E+01 -.852E+03 -.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 -.269E-05 0.397E-06 -.264E-07 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 -.266E-04 -.186E-04 0.438E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459219 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413600 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283041 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084302 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409651 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119338 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117333 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040058 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130040 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222099 1.54111 0.99453 4.75790 -0.006945 0.053915 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 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0.008757 -0.011559 0.211458 1.03913 10.72140 11.85087 -0.007762 0.020960 0.052250 7.14984 8.85225 9.30184 0.005906 -0.057830 0.116484 5.11121 10.72166 11.84958 0.004398 0.023877 0.054458 11.22589 8.85081 9.30257 -0.007956 -0.054164 0.118210 9.18806 10.72985 11.84782 0.004762 0.027262 0.052274 1.01294 3.07682 7.91731 0.069265 0.008320 0.128516 3.07311 1.24418 13.24692 0.001820 -0.002919 -0.108723 5.13742 3.07693 7.91631 -0.068354 0.006002 0.133358 7.14934 1.24695 13.25251 0.003176 -0.009580 -0.121292 9.18805 3.09874 7.89981 -0.000700 -0.080852 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010348 -0.121291 1.04763 6.83833 7.92261 -0.073241 0.140246 0.212759 3.07720 5.05087 13.24657 -0.000863 -0.028587 -0.081703 5.10083 6.83866 7.92041 0.079382 0.139175 0.218707 7.15862 5.03516 13.24627 -0.013986 -0.002645 -0.082715 9.18862 6.83658 7.92443 -0.002062 0.126510 0.086573 11.22220 5.03346 13.24534 0.009354 -0.000699 -0.079525 1.03782 10.64254 7.91418 0.025223 0.093766 0.108146 3.07349 8.83841 13.25496 0.002760 -0.021291 -0.113948 5.10973 10.64168 7.91245 -0.020130 0.096366 0.113280 7.15761 8.84516 13.25059 -0.011174 -0.035391 -0.104266 9.18829 10.59951 7.92490 -0.000989 0.224525 0.107273 11.22150 8.84490 13.25110 0.009610 -0.034397 -0.104781 3.07679 3.15293 10.61499 -0.008682 -0.075477 -0.045620 1.03728 1.25036 10.55882 0.016267 -0.033430 -0.177777 7.15006 3.14149 10.60735 -0.002450 -0.003646 -0.053081 5.11222 1.25000 10.55862 -0.004922 -0.030736 -0.177109 11.22746 3.14083 10.60762 -0.000954 -0.000751 -0.049186 9.18813 1.25122 10.54252 -0.001215 -0.032101 -0.135823 3.07590 6.92885 10.60570 -0.002825 0.024417 -0.056268 1.03952 5.04094 10.54267 -0.015924 -0.017277 -0.106952 7.15127 6.92700 10.61330 0.002330 0.018414 -0.057269 5.11209 5.04123 10.54166 0.019739 -0.010462 -0.100926 11.22622 6.92590 10.61445 -0.003214 0.019313 -0.059184 9.18890 5.04009 10.54405 -0.004020 -0.029205 -0.128302 3.07567 10.70832 10.60975 -0.009536 0.067053 -0.061729 1.03965 8.82783 10.54428 -0.005910 -0.035921 -0.130679 7.14905 10.72000 10.60869 -0.005776 0.003809 -0.047272 5.11011 8.82901 10.54262 0.011534 -0.042414 -0.125426 11.22796 10.71985 10.60788 0.002499 0.005137 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032246 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000173 0.000425 0.002949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449905 eV energy without entropy= -665.1142449905 energy(sigma->0) = -665.11424499 d Force =-0.1741055E-14[-0.174E-14,-0.174E-14] d Energy = 0.2881279E-08-0.288E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 83 ------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.3929017E-09 ( 0.5770231E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 88 total energy-change (2. order) :-0.2299203E-08 (-0.5469647E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951562E+03 energy without entropy= -0.635721951562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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-.103E-04 -.168E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459219 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413600 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283041 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084302 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409651 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040058 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130040 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222099 1.54111 0.99453 4.75790 -0.006945 0.053916 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135031 3.06862 3.81516 4.77987 -0.032892 0.094113 -0.142381 7.65635 0.99078 1.61437 0.071132 0.045380 0.134491 6.12006 3.83486 1.60847 -0.045292 0.066835 0.190812 7.65382 0.98245 4.76491 -0.076378 0.035265 -0.033457 6.13360 3.83077 4.77132 0.059818 0.096954 -0.266123 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064796 0.161672 10.70726 0.98258 4.76535 0.074965 0.044090 -0.055283 9.18154 3.84501 4.75474 -0.042771 0.115951 -0.194113 1.53608 6.67291 1.60299 0.035595 -0.067515 0.266491 0.01555 9.51659 1.61078 0.004755 -0.059868 0.162794 1.55052 6.67930 4.75293 -0.020119 -0.070234 0.007890 0.00786 9.52741 4.76354 -0.055587 -0.159701 -0.088437 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278168 3.06753 9.53004 1.61051 -0.007764 -0.100956 0.222730 4.58430 6.67779 4.75390 -0.024217 -0.075184 -0.011707 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061786 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058138 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154957 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225166 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080760 10.70879 6.68393 1.61555 0.023753 -0.052667 0.093211 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148188 10.71946 6.68047 4.78268 -0.040925 -0.107362 -0.218407 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153356 3.07467 1.26517 9.32260 0.006013 0.001846 0.054405 1.03901 3.16006 11.84938 -0.011568 -0.054298 0.013762 7.14901 1.26879 9.30119 -0.000419 0.003725 0.129859 5.11386 3.16127 11.84919 0.007027 -0.058212 0.008124 11.22782 1.26830 9.30166 -0.001494 0.000604 0.127279 9.18862 3.15747 11.84446 0.002629 -0.071793 0.011798 3.07582 5.06570 9.28834 0.004438 -0.087506 0.178768 1.03258 6.93618 11.84189 0.027085 0.001310 0.001602 7.15303 5.05832 9.28295 0.000348 -0.047476 0.192117 5.11769 6.93762 11.84066 -0.030014 -0.004081 -0.005388 11.22636 5.05722 9.28427 -0.006303 -0.045132 0.191377 9.18768 6.93501 11.84717 0.003922 -0.000334 0.001523 3.07280 8.84610 9.28122 0.008756 -0.011559 0.211459 1.03913 10.72140 11.85087 -0.007763 0.020960 0.052250 7.14984 8.85225 9.30184 0.005906 -0.057830 0.116484 5.11121 10.72166 11.84958 0.004397 0.023877 0.054459 11.22589 8.85081 9.30257 -0.007956 -0.054165 0.118211 9.18806 10.72985 11.84782 0.004760 0.027262 0.052274 1.01294 3.07682 7.91731 0.069266 0.008320 0.128516 3.07311 1.24418 13.24692 0.001819 -0.002919 -0.108723 5.13742 3.07693 7.91631 -0.068355 0.006001 0.133358 7.14934 1.24695 13.25251 0.003175 -0.009581 -0.121292 9.18805 3.09874 7.89981 -0.000699 -0.080853 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010349 -0.121291 1.04763 6.83833 7.92261 -0.073244 0.140245 0.212758 3.07720 5.05087 13.24657 -0.000861 -0.028587 -0.081703 5.10083 6.83866 7.92041 0.079382 0.139175 0.218707 7.15862 5.03516 13.24627 -0.013987 -0.002646 -0.082715 9.18862 6.83658 7.92443 -0.002062 0.126510 0.086573 11.22220 5.03346 13.24534 0.009354 -0.000699 -0.079525 1.03782 10.64254 7.91418 0.025223 0.093765 0.108145 3.07349 8.83841 13.25496 0.002760 -0.021291 -0.113948 5.10973 10.64168 7.91245 -0.020128 0.096366 0.113280 7.15761 8.84516 13.25059 -0.011175 -0.035392 -0.104266 9.18829 10.59951 7.92490 -0.000988 0.224525 0.107273 11.22150 8.84490 13.25110 0.009609 -0.034397 -0.104782 3.07679 3.15293 10.61499 -0.008681 -0.075477 -0.045620 1.03728 1.25036 10.55882 0.016267 -0.033429 -0.177777 7.15006 3.14149 10.60735 -0.002449 -0.003645 -0.053082 5.11222 1.25000 10.55862 -0.004921 -0.030735 -0.177109 11.22746 3.14083 10.60762 -0.000953 -0.000750 -0.049187 9.18813 1.25122 10.54252 -0.001215 -0.032100 -0.135824 3.07590 6.92885 10.60570 -0.002825 0.024417 -0.056269 1.03952 5.04094 10.54267 -0.015923 -0.017276 -0.106953 7.15127 6.92700 10.61330 0.002331 0.018415 -0.057270 5.11209 5.04123 10.54166 0.019739 -0.010461 -0.100927 11.22622 6.92590 10.61445 -0.003213 0.019314 -0.059184 9.18890 5.04009 10.54405 -0.004019 -0.029204 -0.128302 3.07567 10.70832 10.60975 -0.009536 0.067053 -0.061729 1.03965 8.82783 10.54428 -0.005909 -0.035920 -0.130679 7.14905 10.72000 10.60869 -0.005775 0.003809 -0.047273 5.11011 8.82901 10.54262 0.011535 -0.042413 -0.125426 11.22796 10.71985 10.60788 0.002500 0.005138 -0.038728 9.18933 8.82756 10.55417 -0.007080 -0.032245 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000174 0.000420 0.002961 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449902 eV energy without entropy= -665.1142449902 energy(sigma->0) = -665.11424499 d Force =-0.1741050E-14[-0.174E-14,-0.174E-14] d Energy =-0.2910383E-09 0.291E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 84 ------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1309672E-09 ( 0.6294804E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 112 total energy-change (2. order) :-0.3768946E-08 (-0.7710831E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951563E+03 energy without entropy= -0.635721951563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449916 eV energy without entropy= -665.1142449916 energy(sigma->0) = -665.11424499 d Force =-0.1741051E-14[-0.174E-14,-0.174E-14] d Energy = 0.1338776E-08-0.134E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 85 ------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.8731149E-10 ( 0.7645028E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 65 total energy-change (2. order) : 0.3783498E-09 ( 0.0000000E+00) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283041 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084302 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040058 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130039 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222098 1.54111 0.99453 4.75790 -0.006945 0.053916 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 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-0.035920 -0.130679 7.14905 10.72000 10.60869 -0.005777 0.003810 -0.047272 5.11011 8.82901 10.54262 0.011534 -0.042413 -0.125427 11.22796 10.71985 10.60788 0.002499 0.005138 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032245 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000175 0.000415 0.002975 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449873 eV energy without entropy= -665.1142449873 energy(sigma->0) = -665.11424499 d Force =-0.1741051E-14[-0.174E-14,-0.174E-14] d Energy =-0.4234607E-08 0.423E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 86 ------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.3492460E-09 ( 0.1292740E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 82 total energy-change (2. order) :-0.2837623E-08 (-0.5935075E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951562E+03 energy without entropy= -0.635721951562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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10.54267 -0.015924 -0.017275 -0.106953 7.15127 6.92700 10.61330 0.002330 0.018416 -0.057269 5.11209 5.04123 10.54166 0.019738 -0.010461 -0.100927 11.22622 6.92590 10.61445 -0.003214 0.019315 -0.059185 9.18890 5.04009 10.54405 -0.004020 -0.029204 -0.128303 3.07567 10.70832 10.60975 -0.009537 0.067054 -0.061730 1.03965 8.82783 10.54428 -0.005910 -0.035919 -0.130679 7.14905 10.72000 10.60869 -0.005777 0.003810 -0.047272 5.11011 8.82901 10.54262 0.011533 -0.042412 -0.125427 11.22796 10.71985 10.60788 0.002499 0.005139 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032244 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000177 0.000411 0.002978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449902 eV energy without entropy= -665.1142449902 energy(sigma->0) = -665.11424499 d Force =-0.1741051E-14[-0.174E-14,-0.174E-14] d Energy = 0.2866727E-08-0.287E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 87 ------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.4074536E-09 ( 0.5529199E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 63 total energy-change (2. order) : 0.4947651E-09 (-0.1412598E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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-2.57832 0.01498 in kB -0.58694 -16.74616 -5.24822 0.05678 -0.91449 0.00531 external pressure = -7.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4517.17 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.214E+01 -.956E+01 0.248E+04 0.218E+01 0.943E+01 -.248E+04 0.373E-01 -.162E-01 -.189E+00 0.403E-07 -.102E-07 0.633E-07 -.419E+00 -.112E+02 0.251E+04 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 -.211E-05 0.125E-06 0.356E-06 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 0.114E-04 -.935E-06 0.132E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047963 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040058 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130039 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222098 1.54111 0.99453 4.75790 -0.006945 0.053916 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135031 3.06862 3.81516 4.77987 -0.032892 0.094113 -0.142381 7.65635 0.99078 1.61437 0.071131 0.045380 0.134490 6.12006 3.83486 1.60847 -0.045292 0.066835 0.190811 7.65382 0.98245 4.76491 -0.076378 0.035265 -0.033458 6.13360 3.83077 4.77132 0.059818 0.096954 -0.266124 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064796 0.161672 10.70726 0.98258 4.76535 0.074965 0.044090 -0.055283 9.18154 3.84501 4.75474 -0.042771 0.115951 -0.194114 1.53608 6.67291 1.60299 0.035595 -0.067515 0.266491 0.01555 9.51659 1.61078 0.004755 -0.059868 0.162793 1.55052 6.67930 4.75293 -0.020119 -0.070234 0.007890 0.00786 9.52741 4.76354 -0.055587 -0.159701 -0.088437 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278168 3.06753 9.53004 1.61051 -0.007765 -0.100956 0.222729 4.58430 6.67779 4.75390 -0.024217 -0.075184 -0.011708 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061787 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058138 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154957 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225166 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080760 10.70879 6.68393 1.61555 0.023753 -0.052667 0.093211 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148188 10.71946 6.68047 4.78268 -0.040925 -0.107362 -0.218408 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153357 3.07467 1.26517 9.32260 0.006013 0.001845 0.054406 1.03901 3.16006 11.84938 -0.011568 -0.054298 0.013763 7.14901 1.26879 9.30119 -0.000419 0.003724 0.129860 5.11386 3.16127 11.84919 0.007027 -0.058212 0.008125 11.22782 1.26830 9.30166 -0.001495 0.000603 0.127280 9.18862 3.15747 11.84446 0.002629 -0.071794 0.011799 3.07582 5.06570 9.28834 0.004438 -0.087507 0.178769 1.03258 6.93618 11.84189 0.027085 0.001310 0.001604 7.15303 5.05832 9.28295 0.000347 -0.047477 0.192119 5.11769 6.93762 11.84066 -0.030014 -0.004081 -0.005387 11.22636 5.05722 9.28427 -0.006303 -0.045133 0.191379 9.18768 6.93501 11.84717 0.003922 -0.000334 0.001524 3.07280 8.84610 9.28122 0.008755 -0.011560 0.211460 1.03913 10.72140 11.85087 -0.007762 0.020959 0.052251 7.14984 8.85225 9.30184 0.005905 -0.057831 0.116485 5.11121 10.72166 11.84958 0.004398 0.023877 0.054459 11.22589 8.85081 9.30257 -0.007956 -0.054166 0.118212 9.18806 10.72985 11.84782 0.004762 0.027262 0.052274 1.01294 3.07682 7.91731 0.069266 0.008320 0.128516 3.07311 1.24418 13.24692 0.001820 -0.002919 -0.108723 5.13742 3.07693 7.91631 -0.068354 0.006001 0.133358 7.14934 1.24695 13.25251 0.003176 -0.009580 -0.121292 9.18805 3.09874 7.89981 -0.000699 -0.080853 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010349 -0.121291 1.04763 6.83833 7.92261 -0.073242 0.140246 0.212759 3.07720 5.05087 13.24657 -0.000863 -0.028588 -0.081703 5.10083 6.83866 7.92041 0.079382 0.139175 0.218706 7.15862 5.03516 13.24627 -0.013986 -0.002646 -0.082716 9.18862 6.83658 7.92443 -0.002061 0.126510 0.086573 11.22220 5.03346 13.24534 0.009354 -0.000699 -0.079525 1.03782 10.64254 7.91418 0.025223 0.093765 0.108145 3.07349 8.83841 13.25496 0.002760 -0.021291 -0.113948 5.10973 10.64168 7.91245 -0.020129 0.096365 0.113280 7.15761 8.84516 13.25059 -0.011174 -0.035392 -0.104267 9.18829 10.59951 7.92490 -0.000989 0.224525 0.107273 11.22150 8.84490 13.25110 0.009610 -0.034397 -0.104782 3.07679 3.15293 10.61499 -0.008681 -0.075477 -0.045620 1.03728 1.25036 10.55882 0.016267 -0.033429 -0.177777 7.15006 3.14149 10.60735 -0.002449 -0.003645 -0.053082 5.11222 1.25000 10.55862 -0.004921 -0.030735 -0.177110 11.22746 3.14083 10.60762 -0.000953 -0.000750 -0.049187 9.18813 1.25122 10.54252 -0.001215 -0.032100 -0.135824 3.07590 6.92885 10.60570 -0.002824 0.024418 -0.056269 1.03952 5.04094 10.54267 -0.015923 -0.017276 -0.106953 7.15127 6.92700 10.61330 0.002331 0.018415 -0.057269 5.11209 5.04123 10.54166 0.019739 -0.010461 -0.100927 11.22622 6.92590 10.61445 -0.003213 0.019315 -0.059184 9.18890 5.04009 10.54405 -0.004019 -0.029204 -0.128303 3.07567 10.70832 10.60975 -0.009536 0.067054 -0.061729 1.03965 8.82783 10.54428 -0.005908 -0.035920 -0.130679 7.14905 10.72000 10.60869 -0.005776 0.003810 -0.047272 5.11011 8.82901 10.54262 0.011535 -0.042413 -0.125427 11.22796 10.71985 10.60788 0.002499 0.005138 -0.038729 9.18933 8.82756 10.55417 -0.007079 -0.032245 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000180 0.000416 0.002981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449873 eV energy without entropy= -665.1142449873 energy(sigma->0) = -665.11424499 d Force =-0.1741050E-14[-0.174E-14,-0.174E-14] d Energy =-0.2924935E-08 0.292E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 88 ------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.5093170E-09 ( 0.1316027E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.2444722E-08 (-0.5867577E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951562E+03 energy without entropy= -0.635721951562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0812 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3651 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 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0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040059 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130039 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222098 1.54111 0.99453 4.75790 -0.006945 0.053916 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 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-0.035919 -0.130680 7.14905 10.72000 10.60869 -0.005778 0.003810 -0.047272 5.11011 8.82901 10.54262 0.011533 -0.042412 -0.125426 11.22796 10.71985 10.60788 0.002498 0.005139 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032245 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000170 0.000413 0.002982 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449897 eV energy without entropy= -665.1142449897 energy(sigma->0) = -665.11424499 d Force =-0.1741046E-14[-0.174E-14,-0.174E-14] d Energy = 0.2430170E-08-0.243E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 89 ------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.6693881E-09 ( 0.5357697E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 80 total energy-change (2. order) :-0.3215973E-08 (-0.4260404E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951562E+03 energy without entropy= -0.635721951562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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0.135E-04 -.286E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047963 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113339 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040058 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 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3.07582 5.06570 9.28834 0.004437 -0.087508 0.178769 1.03258 6.93618 11.84189 0.027086 0.001311 0.001603 7.15303 5.05832 9.28295 0.000347 -0.047477 0.192119 5.11769 6.93762 11.84066 -0.030013 -0.004082 -0.005387 11.22636 5.05722 9.28427 -0.006303 -0.045132 0.191379 9.18768 6.93501 11.84717 0.003923 -0.000334 0.001524 3.07280 8.84610 9.28122 0.008756 -0.011560 0.211460 1.03913 10.72140 11.85087 -0.007762 0.020959 0.052251 7.14984 8.85225 9.30184 0.005905 -0.057831 0.116485 5.11121 10.72166 11.84958 0.004398 0.023877 0.054459 11.22589 8.85081 9.30257 -0.007956 -0.054166 0.118212 9.18806 10.72985 11.84782 0.004762 0.027262 0.052274 1.01294 3.07682 7.91731 0.069265 0.008319 0.128516 3.07311 1.24418 13.24692 0.001820 -0.002919 -0.108723 5.13742 3.07693 7.91631 -0.068355 0.006001 0.133358 7.14934 1.24695 13.25251 0.003176 -0.009581 -0.121292 9.18805 3.09874 7.89981 -0.000700 -0.080853 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010349 -0.121291 1.04763 6.83833 7.92261 -0.073242 0.140245 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10.54267 -0.015924 -0.017276 -0.106953 7.15127 6.92700 10.61330 0.002330 0.018416 -0.057269 5.11209 5.04123 10.54166 0.019738 -0.010461 -0.100927 11.22622 6.92590 10.61445 -0.003214 0.019315 -0.059184 9.18890 5.04009 10.54405 -0.004020 -0.029204 -0.128302 3.07567 10.70832 10.60975 -0.009536 0.067054 -0.061729 1.03965 8.82783 10.54428 -0.005909 -0.035919 -0.130679 7.14905 10.72000 10.60869 -0.005777 0.003811 -0.047272 5.11011 8.82901 10.54262 0.011534 -0.042412 -0.125426 11.22796 10.71985 10.60788 0.002499 0.005139 -0.038730 9.18933 8.82756 10.55417 -0.007080 -0.032244 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000181 0.000413 0.002984 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449898 eV energy without entropy= -665.1142449898 energy(sigma->0) = -665.11424499 d Force =-0.1741042E-14[-0.174E-14,-0.174E-14] d Energy = 0.1018634E-09-0.102E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 90 ------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.2182787E-09 ( 0.8034521E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 70 total energy-change (2. order) :-0.7275958E-09 (-0.7198775E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0812 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3651 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 -95.9695 80 -95.8121 81 -95.9651 82 -95.8281 83 -95.9816 84 -95.8262 85 -76.3868 86 -76.4004 87 -76.3924 88 -76.3988 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3804 97 -76.4142 98 -76.3924 99 -76.4103 100 -76.3908 101 -76.4057 102 -76.3906 E-fermi : -0.2448 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2448452440 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 -74.6126 2.00000 10 -74.6115 2.00000 11 -74.6109 2.00000 12 -74.6084 2.00000 13 -74.6046 2.00000 14 -74.6045 2.00000 15 -74.6012 2.00000 16 -74.5981 2.00000 17 -39.0708 2.00000 18 -39.0461 2.00000 19 -39.0449 2.00000 20 -39.0114 2.00000 21 -39.0111 2.00000 22 -38.9956 2.00000 23 -38.9946 2.00000 24 -38.9437 2.00000 25 -38.9434 2.00000 26 -38.9411 2.00000 27 -38.9406 2.00000 28 -38.9251 2.00000 29 -38.9219 2.00000 30 -38.8863 2.00000 31 -38.8842 2.00000 32 -38.8797 2.00000 33 -38.8536 2.00000 34 -38.8517 2.00000 35 -38.8501 2.00000 36 -38.8495 2.00000 37 -38.8464 2.00000 38 -38.8461 2.00000 39 -38.8339 2.00000 40 -38.8313 2.00000 41 -38.8311 2.00000 42 -38.8308 2.00000 43 -38.8284 2.00000 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2.00000 142 -24.1569 2.00000 143 -24.1560 2.00000 144 -24.1551 2.00000 145 -24.1547 2.00000 146 -24.1522 2.00000 147 -24.1504 2.00000 148 -24.1477 2.00000 149 -24.1460 2.00000 150 -24.1443 2.00000 151 -24.1434 2.00000 152 -24.1404 2.00000 153 -24.1384 2.00000 154 -24.1319 2.00000 155 -20.5636 2.00000 156 -19.9612 2.00000 157 -19.9592 2.00000 158 -19.8582 2.00000 159 -19.8490 2.00000 160 -19.4340 2.00000 161 -19.4316 2.00000 162 -19.4262 2.00000 163 -19.4201 2.00000 164 -18.7866 2.00000 165 -18.7842 2.00000 166 -18.7770 2.00000 167 -18.7728 2.00000 168 -18.7669 2.00000 169 -18.7649 2.00000 170 -18.6273 2.00000 171 -18.6230 2.00000 172 -18.2318 2.00000 173 -15.7911 2.00000 174 -15.5684 2.00000 175 -15.5651 2.00000 176 -15.5311 2.00000 177 -15.5194 2.00000 178 -15.4995 2.00000 179 -15.4008 2.00000 180 -15.3942 2.00000 181 -15.3938 2.00000 182 -15.3725 2.00000 183 -15.3689 2.00000 184 -15.3594 2.00000 185 -15.3575 2.00000 186 -15.3245 2.00000 187 -15.2892 2.00000 188 -15.2177 2.00000 189 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2.00000 237 -10.7007 2.00000 238 -10.6440 2.00000 239 -10.6376 2.00000 240 -9.4905 2.00000 241 -7.2487 2.00000 242 -7.0935 2.00000 243 -7.0871 2.00000 244 -7.0429 2.00000 245 -6.9585 2.00000 246 -6.9545 2.00000 247 -6.9488 2.00000 248 -6.9477 2.00000 249 -6.8473 2.00000 250 -6.5065 2.00000 251 -6.4956 2.00000 252 -6.4589 2.00000 253 -6.4541 2.00000 254 -6.4277 2.00000 255 -6.3575 2.00000 256 -6.3568 2.00000 257 -6.2962 2.00000 258 -6.2953 2.00000 259 -6.2192 2.00000 260 -6.2185 2.00000 261 -6.1958 2.00000 262 -6.1856 2.00000 263 -6.1684 2.00000 264 -6.1678 2.00000 265 -6.1675 2.00000 266 -6.1645 2.00000 267 -6.1507 2.00000 268 -6.1491 2.00000 269 -6.1031 2.00000 270 -6.1027 2.00000 271 -6.0948 2.00000 272 -6.0942 2.00000 273 -6.0888 2.00000 274 -6.0857 2.00000 275 -6.0079 2.00000 276 -6.0046 2.00000 277 -5.8692 2.00000 278 -5.8623 2.00000 279 -5.8325 2.00000 280 -5.8312 2.00000 281 -5.7497 2.00000 282 -5.6885 2.00000 283 -5.6866 2.00000 284 -5.6703 2.00000 285 -5.6647 2.00000 286 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 0.114E-05 0.879E-06 -.124E-06 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 -.110E-04 0.251E-05 0.106E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094768 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113339 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040059 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130039 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222098 1.54111 0.99453 4.75790 -0.006945 0.053916 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135032 3.06862 3.81516 4.77987 -0.032892 0.094113 -0.142381 7.65635 0.99078 1.61437 0.071132 0.045380 0.134490 6.12006 3.83486 1.60847 -0.045292 0.066835 0.190811 7.65382 0.98245 4.76491 -0.076378 0.035265 -0.033458 6.13360 3.83077 4.77132 0.059818 0.096954 -0.266124 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064795 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7.15006 3.14149 10.60735 -0.002450 -0.003645 -0.053082 5.11222 1.25000 10.55862 -0.004922 -0.030735 -0.177110 11.22746 3.14083 10.60762 -0.000954 -0.000750 -0.049186 9.18813 1.25122 10.54252 -0.001215 -0.032101 -0.135824 3.07590 6.92885 10.60570 -0.002826 0.024417 -0.056269 1.03952 5.04094 10.54267 -0.015925 -0.017276 -0.106953 7.15127 6.92700 10.61330 0.002330 0.018415 -0.057269 5.11209 5.04123 10.54166 0.019738 -0.010461 -0.100927 11.22622 6.92590 10.61445 -0.003214 0.019315 -0.059185 9.18890 5.04009 10.54405 -0.004021 -0.029205 -0.128302 3.07567 10.70832 10.60975 -0.009537 0.067053 -0.061729 1.03965 8.82783 10.54428 -0.005910 -0.035920 -0.130679 7.14905 10.72000 10.60869 -0.005778 0.003810 -0.047272 5.11011 8.82901 10.54262 0.011533 -0.042413 -0.125427 11.22796 10.71985 10.60788 0.002498 0.005138 -0.038729 9.18933 8.82756 10.55417 -0.007082 -0.032245 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000171 0.000409 0.002986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449875 eV energy without entropy= -665.1142449875 energy(sigma->0) = -665.11424499 d Force =-0.1741041E-14[-0.174E-14,-0.174E-14] d Energy =-0.2270099E-08 0.227E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 91 ------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1600711E-09 ( 0.1224304E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 58 total energy-change (2. order) :-0.6693881E-09 (-0.2693233E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0812 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3651 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 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-0.035920 -0.130679 7.14905 10.72000 10.60869 -0.005777 0.003811 -0.047272 5.11011 8.82901 10.54262 0.011533 -0.042412 -0.125427 11.22796 10.71985 10.60788 0.002499 0.005139 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032244 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000179 0.000411 0.002986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449873 eV energy without entropy= -665.1142449873 energy(sigma->0) = -665.11424499 d Force =-0.1741044E-14[-0.174E-14,-0.174E-14] d Energy =-0.2182787E-09 0.218E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 92 ------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.7421477E-09 ( 0.1271661E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 157 total energy-change (2. order) :-0.5340553E-08 ( 0.1525526E-08) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951565E+03 energy without entropy= -0.635721951565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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-.161E-04 -.679E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040059 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130039 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222098 1.54111 0.99453 4.75790 -0.006945 0.053915 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135032 3.06862 3.81516 4.77987 -0.032892 0.094113 -0.142381 7.65635 0.99078 1.61437 0.071132 0.045380 0.134490 6.12006 3.83486 1.60847 -0.045292 0.066835 0.190811 7.65382 0.98245 4.76491 -0.076378 0.035265 -0.033458 6.13360 3.83077 4.77132 0.059818 0.096953 -0.266124 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064796 0.161672 10.70726 0.98258 4.76535 0.074966 0.044090 -0.055283 9.18154 3.84501 4.75474 -0.042771 0.115951 -0.194114 1.53608 6.67291 1.60299 0.035595 -0.067515 0.266491 0.01555 9.51659 1.61078 0.004755 -0.059868 0.162793 1.55052 6.67930 4.75293 -0.020119 -0.070234 0.007890 0.00786 9.52741 4.76354 -0.055586 -0.159701 -0.088437 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278168 3.06753 9.53004 1.61051 -0.007764 -0.100956 0.222729 4.58430 6.67779 4.75390 -0.024217 -0.075184 -0.011708 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061787 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058138 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154957 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225166 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080760 10.70879 6.68393 1.61555 0.023753 -0.052667 0.093211 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148188 10.71946 6.68047 4.78268 -0.040925 -0.107363 -0.218408 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153357 3.07467 1.26517 9.32260 0.006013 0.001845 0.054406 1.03901 3.16006 11.84938 -0.011568 -0.054298 0.013763 7.14901 1.26879 9.30119 -0.000419 0.003724 0.129860 5.11386 3.16127 11.84919 0.007027 -0.058212 0.008125 11.22782 1.26830 9.30166 -0.001495 0.000603 0.127281 9.18862 3.15747 11.84446 0.002629 -0.071794 0.011799 3.07582 5.06570 9.28834 0.004438 -0.087508 0.178769 1.03258 6.93618 11.84189 0.027084 0.001310 0.001604 7.15303 5.05832 9.28295 0.000348 -0.047477 0.192119 5.11769 6.93762 11.84066 -0.030015 -0.004082 -0.005387 11.22636 5.05722 9.28427 -0.006303 -0.045133 0.191379 9.18768 6.93501 11.84717 0.003921 -0.000334 0.001524 3.07280 8.84610 9.28122 0.008757 -0.011560 0.211461 1.03913 10.72140 11.85087 -0.007762 0.020959 0.052251 7.14984 8.85225 9.30184 0.005906 -0.057831 0.116485 5.11121 10.72166 11.84958 0.004398 0.023877 0.054459 11.22589 8.85081 9.30257 -0.007956 -0.054166 0.118212 9.18806 10.72985 11.84782 0.004762 0.027262 0.052275 1.01294 3.07682 7.91731 0.069266 0.008320 0.128516 3.07311 1.24418 13.24692 0.001820 -0.002919 -0.108723 5.13742 3.07693 7.91631 -0.068354 0.006001 0.133358 7.14934 1.24695 13.25251 0.003176 -0.009581 -0.121292 9.18805 3.09874 7.89981 -0.000699 -0.080853 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010349 -0.121291 1.04763 6.83833 7.92261 -0.073242 0.140245 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10.54267 -0.015925 -0.017275 -0.106952 7.15127 6.92700 10.61330 0.002331 0.018416 -0.057270 5.11209 5.04123 10.54166 0.019738 -0.010461 -0.100927 11.22622 6.92590 10.61445 -0.003212 0.019315 -0.059184 9.18890 5.04009 10.54405 -0.004020 -0.029204 -0.128302 3.07567 10.70832 10.60975 -0.009537 0.067055 -0.061729 1.03965 8.82783 10.54428 -0.005910 -0.035919 -0.130680 7.14905 10.72000 10.60869 -0.005777 0.003811 -0.047272 5.11011 8.82901 10.54262 0.011534 -0.042412 -0.125426 11.22796 10.71985 10.60788 0.002498 0.005139 -0.038730 9.18933 8.82756 10.55417 -0.007080 -0.032244 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000167 0.000423 0.002987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449927 eV energy without entropy= -665.1142449927 energy(sigma->0) = -665.11424499 d Force =-0.1741044E-14[-0.174E-14,-0.174E-14] d Energy = 0.5413312E-08-0.541E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 93 ------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.4365575E-09 (-0.1286383E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 58 total energy-change (2. order) :-0.8440111E-09 (-0.6872646E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951560E+03 energy without entropy= -0.635721951560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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E-fermi : -0.2451 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2451147369 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 -74.6126 2.00000 10 -74.6115 2.00000 11 -74.6109 2.00000 12 -74.6084 2.00000 13 -74.6046 2.00000 14 -74.6045 2.00000 15 -74.6012 2.00000 16 -74.5981 2.00000 17 -39.0708 2.00000 18 -39.0461 2.00000 19 -39.0449 2.00000 20 -39.0114 2.00000 21 -39.0111 2.00000 22 -38.9956 2.00000 23 -38.9946 2.00000 24 -38.9437 2.00000 25 -38.9434 2.00000 26 -38.9411 2.00000 27 -38.9406 2.00000 28 -38.9251 2.00000 29 -38.9219 2.00000 30 -38.8863 2.00000 31 -38.8842 2.00000 32 -38.8797 2.00000 33 -38.8536 2.00000 34 -38.8517 2.00000 35 -38.8501 2.00000 36 -38.8495 2.00000 37 -38.8464 2.00000 38 -38.8461 2.00000 39 -38.8339 2.00000 40 -38.8313 2.00000 41 -38.8311 2.00000 42 -38.8308 2.00000 43 -38.8284 2.00000 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 -.249E-07 -.410E-06 -.362E-06 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 -.126E-04 -.136E-04 -.604E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094768 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113339 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7.15006 3.14149 10.60735 -0.002449 -0.003646 -0.053082 5.11222 1.25000 10.55862 -0.004922 -0.030735 -0.177110 11.22746 3.14083 10.60762 -0.000953 -0.000751 -0.049187 9.18813 1.25122 10.54252 -0.001215 -0.032101 -0.135824 3.07590 6.92885 10.60570 -0.002825 0.024417 -0.056269 1.03952 5.04094 10.54267 -0.015924 -0.017276 -0.106953 7.15127 6.92700 10.61330 0.002330 0.018415 -0.057270 5.11209 5.04123 10.54166 0.019738 -0.010461 -0.100927 11.22622 6.92590 10.61445 -0.003214 0.019314 -0.059185 9.18890 5.04009 10.54405 -0.004020 -0.029205 -0.128303 3.07567 10.70832 10.60975 -0.009536 0.067053 -0.061729 1.03965 8.82783 10.54428 -0.005910 -0.035920 -0.130679 7.14905 10.72000 10.60869 -0.005777 0.003809 -0.047272 5.11011 8.82901 10.54262 0.011534 -0.042413 -0.125426 11.22796 10.71985 10.60788 0.002499 0.005138 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032245 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000177 0.000410 0.002987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449878 eV energy without entropy= -665.1142449878 energy(sigma->0) = -665.11424499 d Force =-0.1741039E-14[-0.174E-14,-0.174E-14] d Energy =-0.4933099E-08 0.493E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 94 ------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.8731149E-10 ( 0.1216561E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.2711022E-07 ( 0.1879210E-07) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951586E+03 energy without entropy= -0.635721951586E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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0.008758 -0.011560 0.211460 1.03913 10.72140 11.85087 -0.007762 0.020960 0.052251 7.14984 8.85225 9.30184 0.005907 -0.057833 0.116485 5.11121 10.72166 11.84958 0.004398 0.023875 0.054459 11.22589 8.85081 9.30257 -0.007955 -0.054169 0.118212 9.18806 10.72985 11.84782 0.004762 0.027261 0.052275 1.01294 3.07682 7.91731 0.069265 0.008319 0.128516 3.07311 1.24418 13.24692 0.001821 -0.002919 -0.108723 5.13742 3.07693 7.91631 -0.068354 0.006001 0.133358 7.14934 1.24695 13.25251 0.003176 -0.009580 -0.121292 9.18805 3.09874 7.89981 -0.000699 -0.080854 0.269213 11.22419 1.24689 13.25258 0.001537 -0.010348 -0.121292 1.04763 6.83833 7.92261 -0.073240 0.140243 0.212759 3.07720 5.05087 13.24657 -0.000863 -0.028590 -0.081704 5.10083 6.83866 7.92041 0.079382 0.139174 0.218706 7.15862 5.03516 13.24627 -0.013987 -0.002645 -0.082716 9.18862 6.83658 7.92443 -0.002062 0.126508 0.086574 11.22220 5.03346 13.24534 0.009355 -0.000699 -0.079525 1.03782 10.64254 7.91418 0.025223 0.093765 0.108145 3.07349 8.83841 13.25496 0.002760 -0.021291 -0.113949 5.10973 10.64168 7.91245 -0.020130 0.096363 0.113280 7.15761 8.84516 13.25059 -0.011173 -0.035391 -0.104267 9.18829 10.59951 7.92490 -0.000989 0.224522 0.107271 11.22150 8.84490 13.25110 0.009608 -0.034399 -0.104781 3.07679 3.15293 10.61499 -0.008683 -0.075472 -0.045620 1.03728 1.25036 10.55882 0.016267 -0.033428 -0.177776 7.15006 3.14149 10.60735 -0.002450 -0.003643 -0.053084 5.11222 1.25000 10.55862 -0.004924 -0.030732 -0.177108 11.22746 3.14083 10.60762 -0.000955 -0.000748 -0.049187 9.18813 1.25122 10.54252 -0.001218 -0.032096 -0.135826 3.07590 6.92885 10.60570 -0.002824 0.024419 -0.056270 1.03952 5.04094 10.54267 -0.015926 -0.017273 -0.106952 7.15127 6.92700 10.61330 0.002328 0.018418 -0.057268 5.11209 5.04123 10.54166 0.019738 -0.010461 -0.100927 11.22622 6.92590 10.61445 -0.003213 0.019316 -0.059183 9.18890 5.04009 10.54405 -0.004021 -0.029203 -0.128302 3.07567 10.70832 10.60975 -0.009539 0.067056 -0.061729 1.03965 8.82783 10.54428 -0.005911 -0.035918 -0.130681 7.14905 10.72000 10.60869 -0.005776 0.003812 -0.047271 5.11011 8.82901 10.54262 0.011534 -0.042410 -0.125425 11.22796 10.71985 10.60788 0.002498 0.005143 -0.038732 9.18933 8.82756 10.55417 -0.007081 -0.032244 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000154 0.000426 0.002987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142450140 eV energy without entropy= -665.1142450140 energy(sigma->0) = -665.11424501 d Force =-0.1741042E-14[-0.174E-14,-0.174E-14] d Energy = 0.2617890E-07-0.262E-07 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 95 ------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.5675247E-09 (-0.1070913E-08) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951558E+03 energy without entropy= -0.635721951558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 151 total energy-change (2. order) :-0.1155422E-07 (-0.1516813E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951570E+03 energy without entropy= -0.635721951570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 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2.00000 352 -3.7086 2.00000 353 -3.7043 2.00000 354 -3.6782 2.00000 355 -3.6750 2.00000 356 -3.6623 2.00000 357 -3.6490 2.00000 358 -3.6432 2.00000 359 -3.6403 2.00000 360 -3.6159 2.00000 361 -3.6100 2.00000 362 -3.6063 2.00000 363 -3.6059 2.00000 364 -3.5786 2.00000 365 -3.5762 2.00000 366 -3.5599 2.00000 367 -3.5355 2.00000 368 -3.5090 2.00000 369 -3.5055 2.00000 370 -3.4948 2.00000 371 -3.4928 2.00000 372 -3.4860 2.00000 373 -3.4348 2.00000 374 -3.4264 2.00000 375 -3.3855 2.00000 376 -3.3702 2.00000 377 -3.3558 2.00000 378 -3.3207 2.00000 379 -3.3091 2.00000 380 -3.2884 2.00000 381 -3.2179 2.00000 382 -3.2150 2.00000 383 -3.1898 2.00000 384 -3.1868 2.00000 385 -3.1562 2.00000 386 -3.1552 2.00000 387 -3.1458 2.00000 388 -3.1449 2.00000 389 -3.1125 2.00000 390 -3.1103 2.00000 391 -3.1080 2.00000 392 -3.1045 2.00000 393 -3.0982 2.00000 394 -3.0932 2.00000 395 -3.0842 2.00000 396 -3.0759 2.00000 397 -3.0699 2.00000 398 -3.0635 2.00000 399 -3.0437 2.00000 400 -3.0396 2.00000 401 -3.0246 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0.103E-04 -.299E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113339 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012425 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040059 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 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10.54267 -0.015925 -0.017277 -0.106953 7.15127 6.92700 10.61330 0.002329 0.018414 -0.057270 5.11209 5.04123 10.54166 0.019738 -0.010462 -0.100926 11.22622 6.92590 10.61445 -0.003213 0.019313 -0.059185 9.18890 5.04009 10.54405 -0.004021 -0.029205 -0.128303 3.07567 10.70832 10.60975 -0.009537 0.067053 -0.061730 1.03965 8.82783 10.54428 -0.005910 -0.035922 -0.130680 7.14905 10.72000 10.60869 -0.005777 0.003809 -0.047272 5.11011 8.82901 10.54262 0.011532 -0.042414 -0.125426 11.22796 10.71985 10.60788 0.002498 0.005137 -0.038730 9.18933 8.82756 10.55417 -0.007082 -0.032246 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000155 0.000412 0.002988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449979 eV energy without entropy= -665.1142449979 energy(sigma->0) = -665.11424500 d Force =-0.1741039E-14[-0.174E-14,-0.174E-14] d Energy =-0.1612352E-07 0.161E-07 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 96 ------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.1149601E-08 (-0.3626920E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 131 total energy-change (2. order) :-0.3696186E-08 ( 0.9341019E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951563E+03 energy without entropy= -0.635721951563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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E-fermi : -0.2454 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2453622390 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 -74.6126 2.00000 10 -74.6115 2.00000 11 -74.6109 2.00000 12 -74.6084 2.00000 13 -74.6046 2.00000 14 -74.6045 2.00000 15 -74.6012 2.00000 16 -74.5981 2.00000 17 -39.0708 2.00000 18 -39.0461 2.00000 19 -39.0449 2.00000 20 -39.0114 2.00000 21 -39.0111 2.00000 22 -38.9956 2.00000 23 -38.9946 2.00000 24 -38.9437 2.00000 25 -38.9434 2.00000 26 -38.9411 2.00000 27 -38.9406 2.00000 28 -38.9251 2.00000 29 -38.9219 2.00000 30 -38.8863 2.00000 31 -38.8842 2.00000 32 -38.8797 2.00000 33 -38.8536 2.00000 34 -38.8517 2.00000 35 -38.8501 2.00000 36 -38.8495 2.00000 37 -38.8464 2.00000 38 -38.8461 2.00000 39 -38.8339 2.00000 40 -38.8313 2.00000 41 -38.8311 2.00000 42 -38.8308 2.00000 43 -38.8284 2.00000 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-.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 0.138E-05 0.270E-07 -.729E-06 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 0.580E-05 -.773E-05 -.279E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449912 eV energy without entropy= -665.1142449912 energy(sigma->0) = -665.11424499 d Force =-0.1741037E-14[-0.174E-14,-0.174E-14] d Energy =-0.6708433E-08 0.671E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 97 ------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.4511094E-09 (-0.5502075E-10) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 190 total energy-change (2. order) :-0.1280569E-07 ( 0.5011113E-08) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951572E+03 energy without entropy= -0.635721951572E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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-.924E+03 -.175E+00 0.920E+01 0.928E+03 -.580E-02 -.102E+01 -.376E+01 0.374E-05 0.407E-06 -.646E-06 0.141E+01 0.103E+01 -.847E+03 -.167E+01 -.915E+00 0.843E+03 0.267E+00 -.155E+00 0.339E+01 0.504E-05 0.103E-05 0.108E-05 -.461E-01 -.809E+01 -.924E+03 0.463E-01 0.908E+01 0.927E+03 0.222E-02 -.990E+00 -.376E+01 0.300E-05 0.211E-05 0.197E-05 0.350E+00 0.135E+01 -.852E+03 -.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 0.510E-05 0.167E-05 0.203E-05 ----------------------------------------------------------------------------------------------- 0.198E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.198E+00 -.377E+01 -.291E+01 0.964E-04 0.327E-04 0.339E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097279 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094768 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113339 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012425 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040059 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293658 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130039 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222098 1.54111 0.99453 4.75790 -0.006945 0.053916 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106360 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135032 3.06862 3.81516 4.77987 -0.032892 0.094113 -0.142381 7.65635 0.99078 1.61437 0.071132 0.045380 0.134490 6.12006 3.83486 1.60847 -0.045291 0.066835 0.190811 7.65382 0.98245 4.76491 -0.076377 0.035265 -0.033458 6.13360 3.83077 4.77132 0.059818 0.096954 -0.266124 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064795 0.161672 10.70726 0.98258 4.76535 0.074966 0.044090 -0.055283 9.18154 3.84501 4.75474 -0.042771 0.115951 -0.194114 1.53608 6.67291 1.60299 0.035595 -0.067515 0.266491 0.01555 9.51659 1.61078 0.004756 -0.059868 0.162793 1.55052 6.67930 4.75293 -0.020119 -0.070234 0.007890 0.00786 9.52741 4.76354 -0.055586 -0.159701 -0.088437 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278168 3.06753 9.53004 1.61051 -0.007764 -0.100956 0.222729 4.58430 6.67779 4.75390 -0.024216 -0.075184 -0.011708 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061787 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058138 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154957 7.64135 6.68057 4.78211 0.029451 -0.142833 -0.225166 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080760 10.70879 6.68393 1.61555 0.023753 -0.052667 0.093211 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148188 10.71946 6.68047 4.78268 -0.040925 -0.107362 -0.218408 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153357 3.07467 1.26517 9.32260 0.006012 0.001846 0.054407 1.03901 3.16006 11.84938 -0.011569 -0.054298 0.013762 7.14901 1.26879 9.30119 -0.000420 0.003725 0.129861 5.11386 3.16127 11.84919 0.007026 -0.058212 0.008125 11.22782 1.26830 9.30166 -0.001495 0.000604 0.127281 9.18862 3.15747 11.84446 0.002629 -0.071794 0.011800 3.07582 5.06570 9.28834 0.004437 -0.087506 0.178770 1.03258 6.93618 11.84189 0.027085 0.001311 0.001605 7.15303 5.05832 9.28295 0.000347 -0.047476 0.192119 5.11769 6.93762 11.84066 -0.030014 -0.004081 -0.005387 11.22636 5.05722 9.28427 -0.006303 -0.045131 0.191380 9.18768 6.93501 11.84717 0.003921 -0.000333 0.001524 3.07280 8.84610 9.28122 0.008757 -0.011559 0.211461 1.03913 10.72140 11.85087 -0.007763 0.020959 0.052252 7.14984 8.85225 9.30184 0.005907 -0.057830 0.116486 5.11121 10.72166 11.84958 0.004398 0.023878 0.054460 11.22589 8.85081 9.30257 -0.007956 -0.054164 0.118213 9.18806 10.72985 11.84782 0.004759 0.027263 0.052276 1.01294 3.07682 7.91731 0.069267 0.008319 0.128516 3.07311 1.24418 13.24692 0.001821 -0.002919 -0.108724 5.13742 3.07693 7.91631 -0.068354 0.006001 0.133357 7.14934 1.24695 13.25251 0.003177 -0.009581 -0.121291 9.18805 3.09874 7.89981 -0.000698 -0.080853 0.269212 11.22419 1.24689 13.25258 0.001538 -0.010348 -0.121291 1.04763 6.83833 7.92261 -0.073241 0.140246 0.212758 3.07720 5.05087 13.24657 -0.000863 -0.028583 -0.081705 5.10083 6.83866 7.92041 0.079383 0.139175 0.218706 7.15862 5.03516 13.24627 -0.013985 -0.002645 -0.082716 9.18862 6.83658 7.92443 -0.002061 0.126510 0.086573 11.22220 5.03346 13.24534 0.009355 -0.000699 -0.079526 1.03782 10.64254 7.91418 0.025225 0.093766 0.108145 3.07349 8.83841 13.25496 0.002762 -0.021291 -0.113948 5.10973 10.64168 7.91245 -0.020130 0.096366 0.113280 7.15761 8.84516 13.25059 -0.011172 -0.035388 -0.104267 9.18829 10.59951 7.92490 -0.000990 0.224525 0.107272 11.22150 8.84490 13.25110 0.009612 -0.034394 -0.104783 3.07679 3.15293 10.61499 -0.008682 -0.075479 -0.045621 1.03728 1.25036 10.55882 0.016266 -0.033430 -0.177777 7.15006 3.14149 10.60735 -0.002450 -0.003647 -0.053082 5.11222 1.25000 10.55862 -0.004922 -0.030738 -0.177111 11.22746 3.14083 10.60762 -0.000955 -0.000751 -0.049187 9.18813 1.25122 10.54252 -0.001215 -0.032103 -0.135825 3.07590 6.92885 10.60570 -0.002826 0.024416 -0.056268 1.03952 5.04094 10.54267 -0.015924 -0.017278 -0.106953 7.15127 6.92700 10.61330 0.002329 0.018413 -0.057270 5.11209 5.04123 10.54166 0.019739 -0.010463 -0.100927 11.22622 6.92590 10.61445 -0.003213 0.019312 -0.059185 9.18890 5.04009 10.54405 -0.004020 -0.029205 -0.128304 3.07567 10.70832 10.60975 -0.009537 0.067052 -0.061731 1.03965 8.82783 10.54428 -0.005909 -0.035923 -0.130680 7.14905 10.72000 10.60869 -0.005776 0.003808 -0.047273 5.11011 8.82901 10.54262 0.011533 -0.042414 -0.125427 11.22796 10.71985 10.60788 0.002498 0.005136 -0.038730 9.18933 8.82756 10.55417 -0.007081 -0.032247 -0.154279 ----------------------------------------------------------------------------------- total drift: 0.000160 0.000402 0.002983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449998 eV energy without entropy= -665.1142449998 energy(sigma->0) = -665.11424500 d Force =-0.1741034E-14[-0.174E-14,-0.174E-14] d Energy = 0.8658390E-08-0.866E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 98 ------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.6693881E-09 (-0.7003035E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951558E+03 energy without entropy= -0.635721951558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) :-0.1452281E-07 (-0.9214750E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951573E+03 energy without entropy= -0.635721951573E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 -92.0767 21 -92.0857 22 -92.0815 23 -92.0867 24 -92.0935 25 -92.0855 26 -92.0822 27 -92.1074 28 -92.0725 29 -92.0864 30 -92.0763 31 -92.1064 32 -92.0702 33 -92.0745 34 -92.0821 35 -92.0893 36 -92.0957 37 -92.0732 38 -92.0782 39 -92.0883 40 -92.1072 41 -92.0944 42 -92.0817 43 -92.0809 44 -92.0954 45 -92.0924 46 -92.0812 47 -92.0823 48 -92.0836 49-112.4346 50-112.3675 51-112.4391 52-112.3678 53-112.4356 54-112.3575 55-112.4156 56-112.3660 57-112.4244 58-112.3682 59-112.4220 60-112.3610 61-112.4466 62-112.3695 63-112.4254 64-112.3684 65-112.4221 66-112.3651 67 -95.9572 68 -95.8114 69 -95.9546 70 -95.7920 71 -95.9610 72 -95.7918 73 -96.0093 74 -95.8355 75 -96.0042 76 -95.8485 77 -95.9857 78 -95.8474 79 -95.9695 80 -95.8121 81 -95.9651 82 -95.8281 83 -95.9816 84 -95.8262 85 -76.3868 86 -76.4004 87 -76.3924 88 -76.3988 89 -76.3899 90 -76.3773 91 -76.3882 92 -76.3830 93 -76.3833 94 -76.3816 95 -76.3797 96 -76.3804 97 -76.4142 98 -76.3924 99 -76.4103 100 -76.3908 101 -76.4057 102 -76.3906 E-fermi : -0.2456 XC(G=0): -4.7905 alpha+bet : -5.0783 Fermi energy: -0.2455551903 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -74.6314 2.00000 2 -74.6257 2.00000 3 -74.6226 2.00000 4 -74.6223 2.00000 5 -74.6197 2.00000 6 -74.6181 2.00000 7 -74.6171 2.00000 8 -74.6130 2.00000 9 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2.00000 204 -13.4723 2.00000 205 -13.4209 2.00000 206 -13.2430 2.00000 207 -13.2390 2.00000 208 -13.2307 2.00000 209 -13.2295 2.00000 210 -13.2038 2.00000 211 -13.1574 2.00000 212 -13.1494 2.00000 213 -13.1441 2.00000 214 -13.1324 2.00000 215 -13.0522 2.00000 216 -13.0520 2.00000 217 -12.9388 2.00000 218 -12.9383 2.00000 219 -12.9147 2.00000 220 -12.9009 2.00000 221 -12.8829 2.00000 222 -12.8755 2.00000 223 -12.0507 2.00000 224 -12.0504 2.00000 225 -12.0447 2.00000 226 -12.0441 2.00000 227 -11.8227 2.00000 228 -11.8174 2.00000 229 -11.7721 2.00000 230 -11.7715 2.00000 231 -11.6133 2.00000 232 -11.3705 2.00000 233 -11.3672 2.00000 234 -11.3626 2.00000 235 -11.3575 2.00000 236 -10.7019 2.00000 237 -10.7007 2.00000 238 -10.6440 2.00000 239 -10.6376 2.00000 240 -9.4905 2.00000 241 -7.2487 2.00000 242 -7.0935 2.00000 243 -7.0871 2.00000 244 -7.0429 2.00000 245 -6.9585 2.00000 246 -6.9545 2.00000 247 -6.9488 2.00000 248 -6.9477 2.00000 249 -6.8473 2.00000 250 -6.5065 2.00000 251 -6.4956 2.00000 252 -6.4589 2.00000 253 -6.4541 2.00000 254 -6.4277 2.00000 255 -6.3575 2.00000 256 -6.3568 2.00000 257 -6.2962 2.00000 258 -6.2953 2.00000 259 -6.2192 2.00000 260 -6.2185 2.00000 261 -6.1958 2.00000 262 -6.1856 2.00000 263 -6.1684 2.00000 264 -6.1678 2.00000 265 -6.1675 2.00000 266 -6.1645 2.00000 267 -6.1507 2.00000 268 -6.1491 2.00000 269 -6.1031 2.00000 270 -6.1027 2.00000 271 -6.0948 2.00000 272 -6.0942 2.00000 273 -6.0888 2.00000 274 -6.0857 2.00000 275 -6.0079 2.00000 276 -6.0046 2.00000 277 -5.8692 2.00000 278 -5.8623 2.00000 279 -5.8325 2.00000 280 -5.8312 2.00000 281 -5.7497 2.00000 282 -5.6885 2.00000 283 -5.6866 2.00000 284 -5.6703 2.00000 285 -5.6647 2.00000 286 -5.4203 2.00000 287 -5.4117 2.00000 288 -5.3246 2.00000 289 -5.3168 2.00000 290 -5.2250 2.00000 291 -5.2237 2.00000 292 -5.1578 2.00000 293 -5.0932 2.00000 294 -5.0898 2.00000 295 -5.0820 2.00000 296 -5.0787 2.00000 297 -5.0633 2.00000 298 -5.0561 2.00000 299 -5.0070 2.00000 300 -5.0057 2.00000 301 -4.9871 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0.454E-04 -.129E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019243 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047962 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084302 9.17980 1.96806 3.20720 0.027216 -0.130244 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313646 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275883 -0.228366 10.70616 10.48023 3.17811 0.040059 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024568 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130039 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222098 1.54111 0.99453 4.75790 -0.006945 0.053915 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106359 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135031 3.06862 3.81516 4.77987 -0.032892 0.094112 -0.142381 7.65635 0.99078 1.61437 0.071131 0.045380 0.134490 6.12006 3.83486 1.60847 -0.045292 0.066835 0.190811 7.65382 0.98245 4.76491 -0.076378 0.035265 -0.033458 6.13360 3.83077 4.77132 0.059818 0.096953 -0.266124 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064796 0.161672 10.70726 0.98258 4.76535 0.074965 0.044090 -0.055283 9.18154 3.84501 4.75474 -0.042771 0.115951 -0.194114 1.53608 6.67291 1.60299 0.035595 -0.067515 0.266491 0.01555 9.51659 1.61078 0.004756 -0.059868 0.162793 1.55052 6.67930 4.75293 -0.020120 -0.070234 0.007890 0.00786 9.52741 4.76354 -0.055586 -0.159701 -0.088437 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278168 3.06753 9.53004 1.61051 -0.007765 -0.100956 0.222729 4.58430 6.67779 4.75390 -0.024217 -0.075184 -0.011708 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061787 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058138 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154957 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225166 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080760 10.70879 6.68393 1.61555 0.023753 -0.052667 0.093211 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148188 10.71946 6.68047 4.78268 -0.040925 -0.107362 -0.218407 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153357 3.07467 1.26517 9.32260 0.006013 0.001845 0.054406 1.03901 3.16006 11.84938 -0.011568 -0.054300 0.013764 7.14901 1.26879 9.30119 -0.000420 0.003722 0.129861 5.11386 3.16127 11.84919 0.007026 -0.058216 0.008125 11.22782 1.26830 9.30166 -0.001494 0.000599 0.127281 9.18862 3.15747 11.84446 0.002629 -0.071794 0.011799 3.07582 5.06570 9.28834 0.004438 -0.087508 0.178769 1.03258 6.93618 11.84189 0.027083 0.001309 0.001603 7.15303 5.05832 9.28295 0.000348 -0.047479 0.192119 5.11769 6.93762 11.84066 -0.030015 -0.004083 -0.005387 11.22636 5.05722 9.28427 -0.006302 -0.045137 0.191378 9.18768 6.93501 11.84717 0.003921 -0.000335 0.001524 3.07280 8.84610 9.28122 0.008757 -0.011562 0.211461 1.03913 10.72140 11.85087 -0.007762 0.020959 0.052251 7.14984 8.85225 9.30184 0.005907 -0.057832 0.116484 5.11121 10.72166 11.84958 0.004398 0.023876 0.054459 11.22589 8.85081 9.30257 -0.007956 -0.054168 0.118212 9.18806 10.72985 11.84782 0.004761 0.027261 0.052274 1.01294 3.07682 7.91731 0.069266 0.008319 0.128516 3.07311 1.24418 13.24692 0.001820 -0.002919 -0.108724 5.13742 3.07693 7.91631 -0.068354 0.006001 0.133357 7.14934 1.24695 13.25251 0.003176 -0.009581 -0.121292 9.18805 3.09874 7.89981 -0.000699 -0.080854 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010349 -0.121292 1.04763 6.83833 7.92261 -0.073243 0.140239 0.212757 3.07720 5.05087 13.24657 -0.000863 -0.028591 -0.081704 5.10083 6.83866 7.92041 0.079382 0.139174 0.218706 7.15862 5.03516 13.24627 -0.013986 -0.002646 -0.082716 9.18862 6.83658 7.92443 -0.002061 0.126509 0.086573 11.22220 5.03346 13.24534 0.009354 -0.000699 -0.079525 1.03782 10.64254 7.91418 0.025223 0.093764 0.108145 3.07349 8.83841 13.25496 0.002760 -0.021292 -0.113948 5.10973 10.64168 7.91245 -0.020129 0.096361 0.113281 7.15761 8.84516 13.25059 -0.011173 -0.035396 -0.104266 9.18829 10.59951 7.92490 -0.000989 0.224520 0.107273 11.22150 8.84490 13.25110 0.009611 -0.034400 -0.104782 3.07679 3.15293 10.61499 -0.008680 -0.075474 -0.045620 1.03728 1.25036 10.55882 0.016266 -0.033426 -0.177777 7.15006 3.14149 10.60735 -0.002449 -0.003641 -0.053080 5.11222 1.25000 10.55862 -0.004921 -0.030731 -0.177110 11.22746 3.14083 10.60762 -0.000953 -0.000742 -0.049188 9.18813 1.25122 10.54252 -0.001215 -0.032098 -0.135823 3.07590 6.92885 10.60570 -0.002824 0.024422 -0.056269 1.03952 5.04094 10.54267 -0.015923 -0.017272 -0.106953 7.15127 6.92700 10.61330 0.002332 0.018418 -0.057269 5.11209 5.04123 10.54166 0.019738 -0.010455 -0.100925 11.22622 6.92590 10.61445 -0.003212 0.019322 -0.059185 9.18890 5.04009 10.54405 -0.004021 -0.029202 -0.128303 3.07567 10.70832 10.60975 -0.009536 0.067056 -0.061730 1.03965 8.82783 10.54428 -0.005909 -0.035918 -0.130678 7.14905 10.72000 10.60869 -0.005777 0.003814 -0.047273 5.11011 8.82901 10.54262 0.011534 -0.042409 -0.125427 11.22796 10.71985 10.60788 0.002499 0.005144 -0.038728 9.18933 8.82756 10.55417 -0.007081 -0.032241 -0.154278 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000429 0.002989 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142450009 eV energy without entropy= -665.1142450009 energy(sigma->0) = -665.11424500 d Force =-0.1741051E-14[-0.174E-14,-0.174E-14] d Energy = 0.1047738E-08-0.105E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 99 ------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.4656613E-09 (-0.1666027E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 190 total energy-change (2. order) :-0.1174340E-07 ( 0.1046449E-07) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951570E+03 energy without entropy= -0.635721951570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -72.6710 2 -72.6756 3 -72.6709 4 -72.6709 5 -72.6619 6 -72.6747 7 -72.6616 8 -72.6786 9 -72.6763 10 -72.6604 11 -72.6754 12 -72.6592 13 -72.6713 14 -72.6596 15 -72.6716 16 -72.6630 17 -92.0849 18 -92.0812 19 -92.0865 20 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449986 eV energy without entropy= -665.1142449986 energy(sigma->0) = -665.11424500 d Force =-0.1741059E-14[-0.174E-14,-0.174E-14] d Energy =-0.2313755E-08 0.231E-08 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Ionic step 100 ------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.2910383E-09 (-0.5490602E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951559E+03 energy without entropy= -0.635721951559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 194 total energy-change (2. order) :-0.1091394E-07 ( 0.5298685E-09) number of electron 920.0000004 magnetization augmentation part 141.1917276 magnetization free energy = -0.635721951570E+03 energy without entropy= -0.635721951570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 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-.924E+03 -.175E+00 0.920E+01 0.928E+03 -.581E-02 -.102E+01 -.376E+01 -.126E-05 -.103E-05 -.641E-06 0.141E+01 0.103E+01 -.847E+03 -.167E+01 -.915E+00 0.843E+03 0.267E+00 -.155E+00 0.339E+01 -.545E-06 0.600E-06 0.540E-06 -.461E-01 -.809E+01 -.924E+03 0.463E-01 0.908E+01 0.927E+03 0.221E-02 -.990E+00 -.376E+01 0.694E-06 -.300E-05 -.315E-06 0.350E+00 0.135E+01 -.852E+03 -.382E+00 -.125E+01 0.849E+03 0.248E-01 -.131E+00 0.327E+01 0.827E-06 0.133E-05 0.112E-05 ----------------------------------------------------------------------------------------------- 0.199E+00 0.377E+01 0.291E+01 0.822E-14 -.385E-12 -.110E-10 -.199E+00 -.377E+01 -.291E+01 -.306E-04 0.321E-04 0.275E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53810 4.80285 3.20954 0.076346 -0.157038 -0.459220 0.00536 1.96455 3.18176 0.091934 -0.085246 0.212619 4.59194 4.80139 3.20795 0.081277 -0.127135 -0.413601 3.06803 1.96172 3.17019 -0.019242 -0.097280 0.304407 7.65170 4.80850 3.17543 -0.047963 -0.049038 0.283040 6.12997 1.96430 3.18356 -0.090878 -0.094769 0.165862 10.70835 4.80979 3.18245 0.077804 -0.071980 0.084301 9.17980 1.96806 3.20720 0.027216 -0.130243 -0.409652 1.53769 10.48647 3.19612 0.016896 0.130888 -0.178559 0.01599 7.63388 3.19620 -0.086178 0.266683 -0.185174 4.59731 10.48663 3.19451 -0.020063 0.113338 -0.119339 3.06597 7.63552 3.18524 0.056264 0.313647 -0.307797 7.65310 10.47962 3.17863 0.012424 0.082478 0.117332 6.11639 7.63249 3.19809 0.147488 0.275882 -0.228366 10.70616 10.48023 3.17811 0.040058 0.084426 0.130166 9.17945 7.62869 3.19964 0.041513 0.293657 0.024567 1.53083 0.99210 1.60605 0.035916 -0.054477 0.130039 0.01545 3.83617 1.60827 -0.002759 0.078773 0.222098 1.54111 0.99453 4.75790 -0.006945 0.053915 -0.147053 0.00227 3.83091 4.77115 -0.073829 0.071840 -0.216330 4.60401 0.99038 1.60769 -0.019208 -0.031255 0.106359 3.06842 3.83250 1.61012 -0.039273 0.164447 0.280385 4.59444 0.99593 4.75786 0.002465 0.029299 -0.135031 3.06862 3.81516 4.77987 -0.032892 0.094113 -0.142381 7.65635 0.99078 1.61437 0.071132 0.045380 0.134490 6.12006 3.83486 1.60847 -0.045291 0.066835 0.190811 7.65382 0.98245 4.76491 -0.076378 0.035265 -0.033458 6.13360 3.83077 4.77132 0.059818 0.096953 -0.266124 10.70580 0.99168 1.61469 -0.097641 0.041399 0.126050 9.18067 3.84007 1.60435 0.019519 -0.064795 0.161672 10.70726 0.98258 4.76535 0.074965 0.044090 -0.055283 9.18154 3.84501 4.75474 -0.042771 0.115951 -0.194114 1.53608 6.67291 1.60299 0.035595 -0.067515 0.266491 0.01555 9.51659 1.61078 0.004756 -0.059868 0.162793 1.55052 6.67930 4.75293 -0.020119 -0.070234 0.007890 0.00786 9.52741 4.76354 -0.055587 -0.159701 -0.088437 4.60148 6.67177 1.60262 -0.094674 -0.057716 0.278168 3.06753 9.53004 1.61051 -0.007764 -0.100956 0.222729 4.58430 6.67779 4.75390 -0.024217 -0.075184 -0.011708 3.06784 9.53258 4.77052 -0.001240 -0.204723 -0.061786 7.65438 6.68392 1.61671 -0.074045 -0.039574 0.058138 6.11914 9.51590 1.61119 -0.007932 -0.072216 0.154957 7.64135 6.68057 4.78211 0.029451 -0.142834 -0.225166 6.12735 9.52503 4.76314 0.031646 -0.138105 -0.080760 10.70879 6.68393 1.61555 0.023753 -0.052667 0.093211 9.18086 9.50633 1.60528 -0.015672 -0.049198 0.148188 10.71946 6.68047 4.78268 -0.040925 -0.107362 -0.218407 9.18107 9.51848 4.75490 -0.015011 -0.128032 -0.153357 3.07467 1.26517 9.32260 0.006014 0.001845 0.054406 1.03901 3.16006 11.84938 -0.011567 -0.054299 0.013763 7.14901 1.26879 9.30119 -0.000419 0.003722 0.129861 5.11386 3.16127 11.84919 0.007027 -0.058215 0.008126 11.22782 1.26830 9.30166 -0.001493 0.000599 0.127281 9.18862 3.15747 11.84446 0.002630 -0.071793 0.011799 3.07582 5.06570 9.28834 0.004438 -0.087508 0.178769 1.03258 6.93618 11.84189 0.027085 0.001310 0.001603 7.15303 5.05832 9.28295 0.000348 -0.047479 0.192119 5.11769 6.93762 11.84066 -0.030013 -0.004084 -0.005387 11.22636 5.05722 9.28427 -0.006302 -0.045136 0.191378 9.18768 6.93501 11.84717 0.003922 -0.000334 0.001524 3.07280 8.84610 9.28122 0.008757 -0.011561 0.211461 1.03913 10.72140 11.85087 -0.007762 0.020959 0.052251 7.14984 8.85225 9.30184 0.005908 -0.057832 0.116484 5.11121 10.72166 11.84958 0.004399 0.023876 0.054459 11.22589 8.85081 9.30257 -0.007955 -0.054168 0.118212 9.18806 10.72985 11.84782 0.004762 0.027262 0.052274 1.01294 3.07682 7.91731 0.069266 0.008319 0.128516 3.07311 1.24418 13.24692 0.001820 -0.002919 -0.108724 5.13742 3.07693 7.91631 -0.068354 0.006001 0.133357 7.14934 1.24695 13.25251 0.003176 -0.009580 -0.121292 9.18805 3.09874 7.89981 -0.000699 -0.080853 0.269213 11.22419 1.24689 13.25258 0.001536 -0.010348 -0.121292 1.04763 6.83833 7.92261 -0.073241 0.140239 0.212758 3.07720 5.05087 13.24657 -0.000861 -0.028590 -0.081704 5.10083 6.83866 7.92041 0.079382 0.139174 0.218706 7.15862 5.03516 13.24627 -0.013986 -0.002645 -0.082716 9.18862 6.83658 7.92443 -0.002061 0.126509 0.086573 11.22220 5.03346 13.24534 0.009354 -0.000699 -0.079525 1.03782 10.64254 7.91418 0.025224 0.093765 0.108145 3.07349 8.83841 13.25496 0.002760 -0.021291 -0.113948 5.10973 10.64168 7.91245 -0.020128 0.096363 0.113281 7.15761 8.84516 13.25059 -0.011172 -0.035394 -0.104267 9.18829 10.59951 7.92490 -0.000989 0.224519 0.107273 11.22150 8.84490 13.25110 0.009611 -0.034399 -0.104782 3.07679 3.15293 10.61499 -0.008681 -0.075475 -0.045620 1.03728 1.25036 10.55882 0.016266 -0.033426 -0.177777 7.15006 3.14149 10.60735 -0.002450 -0.003642 -0.053080 5.11222 1.25000 10.55862 -0.004922 -0.030732 -0.177110 11.22746 3.14083 10.60762 -0.000954 -0.000743 -0.049189 9.18813 1.25122 10.54252 -0.001216 -0.032099 -0.135824 3.07590 6.92885 10.60570 -0.002826 0.024420 -0.056269 1.03952 5.04094 10.54267 -0.015925 -0.017274 -0.106953 7.15127 6.92700 10.61330 0.002330 0.018418 -0.057269 5.11209 5.04123 10.54166 0.019738 -0.010456 -0.100925 11.22622 6.92590 10.61445 -0.003214 0.019322 -0.059185 9.18890 5.04009 10.54405 -0.004021 -0.029203 -0.128303 3.07567 10.70832 10.60975 -0.009538 0.067055 -0.061730 1.03965 8.82783 10.54428 -0.005911 -0.035918 -0.130679 7.14905 10.72000 10.60869 -0.005778 0.003813 -0.047272 5.11011 8.82901 10.54262 0.011533 -0.042409 -0.125427 11.22796 10.71985 10.60788 0.002497 0.005145 -0.038729 9.18933 8.82756 10.55417 -0.007081 -0.032243 -0.154278 ----------------------------------------------------------------------------------- total drift: 0.000173 0.000429 0.002988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.1142449980 eV energy without entropy= -665.1142449980 energy(sigma->0) = -665.11424500 d Force =-0.1741055E-14[-0.174E-14,-0.174E-14] d Energy =-0.5384209E-09 0.538E-09 d Force = 0.2498396E-10[ 0.250E-10, 0.250E-10] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- writing wavefunctions volume of typ 1: 3.3 % volume of typ 2: 3.1 % volume of typ 3: 5.2 % volume of typ 4: 1.6 % volume of typ 5: 0.6 % total charge # of ion s p d tot ------------------------------------------ 1 2.184 6.082 2.956 11.222 2 2.185 6.084 2.957 11.226 3 2.184 6.083 2.956 11.223 4 2.186 6.084 2.958 11.228 5 2.185 6.084 2.958 11.227 6 2.185 6.084 2.958 11.227 7 2.185 6.084 2.958 11.227 8 2.185 6.083 2.957 11.226 9 2.186 6.084 2.959 11.228 10 2.185 6.084 2.961 11.230 11 2.186 6.084 2.959 11.229 12 2.185 6.084 2.961 11.230 13 2.186 6.084 2.960 11.229 14 2.185 6.084 2.961 11.231 15 2.186 6.084 2.960 11.229 16 2.185 6.084 2.960 11.228 17 1.184 2.031 0.055 3.270 18 1.184 2.030 0.055 3.269 19 1.185 2.031 0.056 3.272 20 1.186 2.032 0.056 3.273 21 1.184 2.032 0.056 3.271 22 1.184 2.029 0.055 3.268 23 1.185 2.031 0.056 3.272 24 1.183 2.033 0.055 3.271 25 1.184 2.031 0.055 3.271 26 1.184 2.030 0.055 3.270 27 1.183 2.034 0.056 3.273 28 1.186 2.030 0.056 3.272 29 1.184 2.031 0.056 3.271 30 1.184 2.031 0.055 3.270 31 1.183 2.034 0.055 3.272 32 1.188 2.033 0.058 3.279 33 1.185 2.028 0.055 3.268 34 1.184 2.031 0.055 3.270 35 1.187 2.039 0.060 3.286 36 1.185 2.033 0.056 3.274 37 1.185 2.028 0.054 3.267 38 1.184 2.030 0.055 3.269 39 1.187 2.039 0.060 3.286 40 1.183 2.034 0.055 3.272 41 1.184 2.034 0.057 3.275 42 1.184 2.031 0.055 3.270 43 1.185 2.031 0.055 3.271 44 1.185 2.034 0.056 3.275 45 1.184 2.033 0.057 3.274 46 1.184 2.031 0.055 3.270 47 1.185 2.031 0.055 3.272 48 1.187 2.032 0.057 3.276 49 1.541 0.805 9.939 12.284 50 1.543 0.799 9.940 12.282 51 1.541 0.802 9.938 12.281 52 1.543 0.799 9.940 12.282 53 1.541 0.802 9.938 12.282 54 1.543 0.799 9.940 12.283 55 1.543 0.802 9.939 12.284 56 1.542 0.802 9.940 12.284 57 1.544 0.797 9.938 12.279 58 1.542 0.802 9.940 12.284 59 1.544 0.797 9.938 12.280 60 1.542 0.801 9.941 12.284 61 1.543 0.798 9.938 12.279 62 1.544 0.797 9.940 12.281 63 1.542 0.803 9.939 12.284 64 1.544 0.797 9.940 12.281 65 1.542 0.804 9.939 12.285 66 1.544 0.796 9.940 12.280 67 1.331 2.812 0.005 4.148 68 1.329 2.812 0.005 4.145 69 1.331 2.812 0.005 4.148 70 1.329 2.811 0.005 4.145 71 1.331 2.812 0.005 4.148 72 1.329 2.811 0.005 4.145 73 1.331 2.814 0.006 4.151 74 1.329 2.812 0.005 4.145 75 1.331 2.814 0.006 4.151 76 1.329 2.812 0.005 4.146 77 1.331 2.813 0.006 4.150 78 1.329 2.812 0.005 4.146 79 1.330 2.812 0.005 4.148 80 1.329 2.811 0.005 4.145 81 1.330 2.812 0.005 4.148 82 1.329 2.812 0.005 4.145 83 1.331 2.813 0.005 4.150 84 1.329 2.812 0.005 4.145 85 1.273 2.786 0.003 4.062 86 1.273 2.787 0.003 4.062 87 1.273 2.786 0.003 4.062 88 1.273 2.787 0.003 4.062 89 1.273 2.786 0.003 4.062 90 1.273 2.787 0.003 4.062 91 1.273 2.786 0.003 4.062 92 1.273 2.788 0.003 4.064 93 1.273 2.786 0.003 4.062 94 1.273 2.788 0.003 4.063 95 1.273 2.786 0.003 4.062 96 1.273 2.788 0.003 4.063 97 1.273 2.787 0.003 4.063 98 1.273 2.788 0.003 4.063 99 1.273 2.787 0.003 4.063 100 1.273 2.787 0.003 4.063 101 1.273 2.787 0.003 4.063 102 1.273 2.788 0.003 4.063 -------------------------------------------------- tot 147.49 277.55 228.17 653.21 total amount of memory used by VASP MPI-rank0 179112. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 79693. kBytes fftplans : 13791. kBytes grid : 12329. kBytes one-center: 202. kBytes wavefun : 43097. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 148324.562 User time (sec): 129305.406 System time (sec): 19019.157 Elapsed time (sec): 148554.964 Maximum memory used (kb): 330164. Average memory used (kb): N/A Minor page faults: 2162576 Major page faults: 10 Voluntary context switches: 49753