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 2024.09.18 20:32:58 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | 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 !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 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 H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 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 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 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 ----------------------------------------------------------------------------- | | | ----> 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 Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title 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 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80 26 2.80 4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 6 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.80 18 2.80 20 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80 32 2.81 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.80 9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 20 2.80 28 2.80 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.79 17 2.80 21 2.80 12 0.158 0.661 0.002- 3 2.77 4 2.77 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.80 13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.80 27 2.80 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 18 2.77 19 2.77 20 2.77 28 2.78 10 2.80 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 20 2.78 19 2.78 25 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 41 2.77 25 2.77 26 2.77 18 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.77 18 2.78 16 2.79 10 2.80 5 2.80 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 21 2.77 20 2.77 23 2.77 24 2.77 15 2.79 16 2.80 8 2.80 23 0.241 0.994 0.081- 39 2.76 46 2.76 19 2.77 45 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.80 24 0.992 0.244 0.081- 35 2.76 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 6 2.80 8 2.80 5 2.80 25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 27 2.76 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 33 2.77 25 2.77 20 2.77 22 2.77 31 2.77 43 2.77 14 2.80 16 2.80 12 2.80 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.77 32 2.77 20 2.77 17 2.78 47 2.78 30 2.78 12 2.80 10 2.80 9 2.80 29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 24 2.77 31 2.77 30 2.77 25 2.78 32 2.78 13 2.80 7 2.80 6 2.80 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 9 2.79 11 2.79 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.81 33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 51 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 35 2.77 33 2.77 36 2.77 40 2.77 55 2.79 51 2.80 53 2.81 35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 51 2.77 39 2.77 44 2.77 46 2.77 34 2.77 33 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.77 36 2.78 55 2.79 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78 43 2.78 64 2.80 62 2.80 60 2.82 42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77 43 2.78 49 2.79 52 2.81 60 2.81 43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 42 2.78 41 2.78 25 2.78 62 2.80 49 2.81 53 2.81 44 0.825 0.327 0.159- 29 2.76 48 2.77 42 2.77 41 2.77 36 2.77 24 2.77 18 2.77 46 2.77 35 2.77 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.78 61 2.79 63 2.80 62 2.82 46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77 47 2.78 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 26 2.77 40 2.77 28 2.78 54 2.78 63 2.78 46 2.78 48 2.79 32 2.79 53 2.81 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.79 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.79 51 2.80 43 2.81 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.77 61 2.77 52 2.77 57 2.77 37 2.80 39 2.80 33 2.80 51 0.159 0.406 0.237- 57 2.74 50 2.76 58 2.76 35 2.77 33 2.77 53 2.78 34 2.80 49 2.80 55 2.81 52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.658 0.239- 68 2.55 67 2.75 51 2.78 55 2.78 49 2.79 54 2.80 62 2.80 63 2.81 43 2.81 47 2.81 34 2.81 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 55 2.79 63 2.79 48 2.79 53 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 53 2.78 40 2.79 34 2.79 54 2.79 51 2.81 56 0.658 0.910 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.80 57 0.159 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80 44 2.80 60 0.659 0.409 0.238- 65 2.52 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.81 42 2.81 41 2.82 61 0.409 0.909 0.238- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.28 64 2.75 61 2.76 60 2.77 63 2.79 49 2.79 43 2.80 41 2.80 53 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.79 54 2.79 45 2.80 46 2.80 53 2.81 64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.624 0.337 0.318- 71 1.02 66 2.41 60 2.52 66 0.460 0.583 0.312- 69 1.00 62 2.28 65 2.41 67 0.241 0.536 0.324- 70 1.00 68 1.56 72 1.56 53 2.75 68 0.142 0.697 0.326- 70 0.97 67 1.56 53 2.55 69 0.458 0.597 0.346- 66 1.00 70 0.149 0.612 0.313- 68 0.97 67 1.00 71 0.627 0.340 0.353- 65 1.02 72 0.369 0.429 0.353- 67 1.56 73 0.478 0.458 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658026500 0.660861190 0.001944930 0.408029210 0.910987000 0.001941050 0.408126540 0.660909000 0.002097840 0.158047830 0.910986520 0.002096570 0.907968220 0.410825450 0.001946060 0.907984010 0.161037800 0.001915720 0.658197660 0.410857570 0.001968450 0.157945920 0.160947750 0.001866200 0.907998320 0.910989170 0.002101510 0.907926560 0.660909220 0.002047970 0.657951180 0.910906350 0.002042030 0.158071770 0.660914850 0.002017220 0.658107790 0.160929470 0.001960840 0.408149100 0.410860440 0.002117090 0.408015110 0.160864730 0.002057770 0.158042090 0.410768750 0.002055940 0.741398950 0.744128870 0.080956970 0.741442650 0.494007570 0.080959460 0.491156630 0.744409750 0.080929680 0.991686060 0.494198720 0.080916620 0.491374020 0.994081920 0.081017040 0.241604920 0.244186480 0.080990270 0.241482430 0.994160500 0.080828320 0.991577240 0.243988100 0.080875540 0.490790970 0.494384200 0.081184850 0.241236780 0.743673230 0.081305910 0.241275810 0.494269010 0.081266560 0.991902060 0.743724950 0.081202560 0.741322420 0.244144130 0.080974910 0.741390240 0.993915570 0.080967560 0.491102020 0.244202980 0.081043210 0.991831140 0.993338230 0.081158730 0.325322220 0.326892540 0.158760120 0.074970210 0.576687630 0.158657950 0.074724740 0.326769010 0.158246320 0.824946830 0.576249850 0.158271230 0.575143020 0.077040090 0.158456620 0.574961630 0.826441240 0.158445780 0.324783070 0.076812770 0.158379000 0.824738270 0.827033950 0.158448500 0.575141880 0.576217060 0.158529780 0.575000020 0.327193750 0.158592800 0.324219410 0.577175530 0.159346530 0.824750220 0.326694390 0.158627820 0.324942890 0.826840030 0.158482030 0.074606380 0.076800580 0.158318630 0.075978280 0.824957000 0.159561100 0.824955860 0.077105910 0.158313900 0.410896590 0.407046780 0.237832980 0.409009360 0.158418610 0.237500020 0.158720600 0.406204150 0.236754560 0.658646570 0.159024220 0.237846720 0.157974350 0.657566440 0.238990070 0.906787110 0.910945560 0.237301020 0.905865780 0.659638040 0.236803420 0.657936170 0.909501480 0.237499170 0.158664590 0.158806340 0.237470480 0.908244790 0.408811220 0.237525400 0.908595970 0.159269140 0.237620300 0.659073150 0.408711080 0.238465610 0.408686270 0.908965900 0.237504010 0.410232250 0.658969580 0.238030280 0.158982220 0.910183910 0.237531210 0.658548870 0.658972780 0.237612100 0.624465440 0.337187870 0.317672060 0.460373190 0.583044820 0.312254410 0.241141210 0.535889420 0.324298400 0.142450100 0.696603540 0.325815130 0.457753120 0.596771810 0.346411220 0.148913930 0.612349420 0.313185150 0.627482460 0.340345900 0.352750480 0.368540540 0.428818310 0.353271370 0.477832430 0.457992330 0.371642300 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 ---------------------------------------------------------------------------------------- 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) 0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716668 0.034716668 0.034420548 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 0.333333 0.333333 0.000000 2.000000 0.000000 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 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura 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 = 2 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 = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 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 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 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 = 0.63E+47 mass= -0.281E-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 = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 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 = 1; 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985184 1.861727 13.205632 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F 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 = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE 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 -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run 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 111 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) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735834 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 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 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.65802650 0.66086119 0.00194493 0.40802921 0.91098700 0.00194105 0.40812654 0.66090900 0.00209784 0.15804783 0.91098652 0.00209657 0.90796822 0.41082545 0.00194606 0.90798401 0.16103780 0.00191572 0.65819766 0.41085757 0.00196845 0.15794592 0.16094775 0.00186620 0.90799832 0.91098917 0.00210151 0.90792656 0.66090922 0.00204797 0.65795118 0.91090635 0.00204203 0.15807177 0.66091485 0.00201722 0.65810779 0.16092947 0.00196084 0.40814910 0.41086044 0.00211709 0.40801511 0.16086473 0.00205777 0.15804209 0.41076875 0.00205594 0.74139895 0.74412887 0.08095697 0.74144265 0.49400757 0.08095946 0.49115663 0.74440975 0.08092968 0.99168606 0.49419872 0.08091662 0.49137402 0.99408192 0.08101704 0.24160492 0.24418648 0.08099027 0.24148243 0.99416050 0.08082832 0.99157724 0.24398810 0.08087554 0.49079097 0.49438420 0.08118485 0.24123678 0.74367323 0.08130591 0.24127581 0.49426901 0.08126656 0.99190206 0.74372495 0.08120256 0.74132242 0.24414413 0.08097491 0.74139024 0.99391557 0.08096756 0.49110202 0.24420298 0.08104321 0.99183114 0.99333823 0.08115873 0.32532222 0.32689254 0.15876012 0.07497021 0.57668763 0.15865795 0.07472474 0.32676901 0.15824632 0.82494683 0.57624985 0.15827123 0.57514302 0.07704009 0.15845662 0.57496163 0.82644124 0.15844578 0.32478307 0.07681277 0.15837900 0.82473827 0.82703395 0.15844850 0.57514188 0.57621706 0.15852978 0.57500002 0.32719375 0.15859280 0.32421941 0.57717553 0.15934653 0.82475022 0.32669439 0.15862782 0.32494289 0.82684003 0.15848203 0.07460638 0.07680058 0.15831863 0.07597828 0.82495700 0.15956110 0.82495586 0.07710591 0.15831390 0.41089659 0.40704678 0.23783298 0.40900936 0.15841861 0.23750002 0.15872060 0.40620415 0.23675456 0.65864657 0.15902422 0.23784672 0.15797435 0.65756644 0.23899007 0.90678711 0.91094556 0.23730102 0.90586578 0.65963804 0.23680342 0.65793617 0.90950148 0.23749917 0.15866459 0.15880634 0.23747048 0.90824479 0.40881122 0.23752540 0.90859597 0.15926914 0.23762030 0.65907315 0.40871108 0.23846561 0.40868627 0.90896590 0.23750401 0.41023225 0.65896958 0.23803028 0.15898222 0.91018391 0.23753121 0.65854887 0.65897278 0.23761210 0.62446544 0.33718787 0.31767206 0.46037319 0.58304482 0.31225441 0.24114121 0.53588942 0.32429840 0.14245010 0.69660354 0.32581513 0.45775312 0.59677181 0.34641122 0.14891393 0.61234942 0.31318515 0.62748246 0.34034590 0.35275048 0.36854054 0.42881831 0.35327137 0.47783243 0.45799233 0.37164230 position of ions in cartesian coordinates (Angst): 10.95892298 6.34528247 0.05650491 9.57378802 8.74687443 0.05639219 8.18857256 6.34574152 0.06094731 6.80226720 8.74686982 0.06091042 12.34394115 3.94455533 0.05653774 10.95943120 1.54621023 0.05565629 9.57493839 3.94486373 0.05718822 2.64333595 1.54534561 0.05421761 15.11690675 8.74689527 0.06105394 13.72980580 6.34574364 0.05949847 12.34420042 8.74610007 0.05932590 5.41627317 6.34579769 0.05860511 8.18847843 1.54517009 0.05696713 6.80269133 3.94489129 0.06150657 5.41536742 1.54454849 0.05978318 4.02927205 3.94401092 0.05973002 12.34485497 7.14478010 2.35199535 10.95880489 4.74323144 2.35206769 9.57200084 7.14747698 2.35120251 13.73428777 4.74506678 2.35082308 10.95845587 9.54471329 2.35374053 4.03228440 2.34456527 2.35296279 8.18836882 9.54546778 2.34825776 12.34605157 2.34266051 2.34962961 8.18194302 4.74684767 2.35861581 6.79708201 7.14040525 2.36213290 5.41495525 4.74574167 2.36098969 15.11991838 7.14090184 2.35913033 9.57236677 2.34415864 2.35251655 13.72943814 9.54311608 2.35230301 6.79852486 2.34472369 2.35450083 16.50285049 9.53757273 2.35785696 5.41892639 3.13867047 4.61236462 4.02802535 5.53708701 4.60939633 2.63989282 3.13748440 4.59743749 12.34051310 5.53288365 4.59816118 6.80361999 0.73970319 4.60354721 10.95587571 7.93510528 4.60323228 4.02664453 0.73752057 4.60129216 13.72840959 7.94079620 4.60331130 9.57076924 5.53256882 4.60567268 8.18874852 3.14156255 4.60750357 6.79413055 5.54177160 4.62940124 10.95493543 3.13676793 4.60852098 8.18615403 7.93893427 4.60428543 1.25289342 0.73740353 4.59953827 5.41547022 7.92085429 4.63563502 9.57363442 0.74033517 4.59940085 6.81201164 3.90827429 6.90962202 5.41283063 1.52106198 6.89994873 4.01149100 3.90018375 6.87829132 8.18389017 1.52687677 6.91002120 5.39663134 6.31364781 6.94323828 15.10323644 8.74647654 6.89416730 13.69991142 6.33353836 6.87971082 12.33624618 8.73261116 6.89992404 2.63943297 1.52478478 6.89909052 12.33584167 3.92521563 6.90068608 10.95641147 1.52922837 6.90344316 9.57274590 3.92425413 6.92800145 9.56986891 8.72746877 6.90006465 8.20116728 6.32712011 6.91535407 6.80817746 8.73916353 6.90085488 10.95424614 6.32715084 6.90320493 8.79256850 3.23752146 9.22913997 8.33618977 5.59812580 9.07174416 5.64418356 5.14536153 9.42165114 5.44091572 6.68846393 9.46571581 8.38323619 5.72992599 10.06408192 5.04552116 5.87949497 9.09878441 8.84352427 3.26784339 10.24825273 6.46310378 4.11731442 10.26338584 7.83653654 4.39742982 10.79710569 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 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 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 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 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4535 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 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 : 9000 total energy-change (2. order) : 0.4235636E+04 (-0.2539647E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.447722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003776 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860740 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407798.21621528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68645473 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00303371 eigenvalues EBANDS = 2476.81665332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.63617616 eV energy without entropy = 4235.63920987 energy(sigma->0) = 4235.63718740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4339320E+04 (-0.3936651E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.447722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003776 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860740 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407798.21621528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68645473 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00525138 eigenvalues EBANDS = -1862.50160964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.68430447 eV energy without entropy = -103.67905309 energy(sigma->0) = -103.68255401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3228559E+03 (-0.3022188E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.447722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003776 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860740 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407798.21621528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68645473 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00988859 eigenvalues EBANDS = -2185.37262822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.54018308 eV energy without entropy = -426.55007166 energy(sigma->0) = -426.54347927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8541588E+01 (-0.8430315E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.447722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003776 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860740 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407798.21621528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68645473 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01403693 eigenvalues EBANDS = -2193.91836493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08177145 eV energy without entropy = -435.09580837 energy(sigma->0) = -435.08645042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.2942553E+00 (-0.2932566E+00) number of electron 674.0000010 magnetization 69.7925658 augmentation part 188.6838837 magnetization 54.5730335 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.447722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99546E+01 rms(broyden)= 0.99542E+01 rms(prec ) = 0.10021E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860740 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407798.21621528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68645473 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01433584 eigenvalues EBANDS = -2194.21291910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37602670 eV energy without entropy = -435.39036254 energy(sigma->0) = -435.38080532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9728 total energy-change (2. order) : 0.5609583E+02 (-0.1137928E+02) number of electron 674.0000011 magnetization 66.4084651 augmentation part 198.4942646 magnetization 48.2123197 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.000993 electrons x Angstroem Tr[quadrupol] -14242.471931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.025604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67559E+01 rms(broyden)= 0.67557E+01 rms(prec ) = 0.69369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 1.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67798669 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407067.45393456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.86849047 PAW double counting = 52091.06540252 -50382.40358290 entropy T*S EENTRO = 0.00315998 eigenvalues EBANDS = -2785.88950112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.28019293 eV energy without entropy = -379.28335291 energy(sigma->0) = -379.28124626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9850 total energy-change (2. order) :-0.1127249E+03 (-0.1537540E+02) number of electron 674.0000011 magnetization 63.2518333 augmentation part 194.5992812 magnetization 52.7763555 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.191455 electrons x Angstroem Tr[quadrupol] -14267.031797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001072 eV added-field ion interaction -6.079159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88918E+01 rms(broyden)= 0.88916E+01 rms(prec ) = 0.98744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8891 1.4189 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57215225 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407894.91207235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.39799956 PAW double counting = 57290.66383464 -55628.49718095 entropy T*S EENTRO = -0.01014882 eigenvalues EBANDS = -2005.07144306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.00507272 eV energy without entropy = -491.99492389 energy(sigma->0) = -492.00168978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.1140376E+03 (-0.5673681E+01) number of electron 674.0000011 magnetization 60.6504430 augmentation part 201.6698906 magnetization 45.1591912 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.078149 electrons x Angstroem Tr[quadrupol] -14253.231135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -1.548739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24024E+01 rms(broyden)= 0.24022E+01 rms(prec ) = 0.25597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 1.9838 0.6363 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.10346582 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407275.57621895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87586841 PAW double counting = 60504.63973086 -58877.48291552 entropy T*S EENTRO = -0.00575628 eigenvalues EBANDS = -2485.37346006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.96749970 eV energy without entropy = -377.96174342 energy(sigma->0) = -377.96558094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10073 total energy-change (2. order) :-0.4565869E+02 (-0.2405220E+01) number of electron 674.0000011 magnetization 59.6820586 augmentation part 199.9425147 magnetization 49.0884785 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -1.788249 electrons x Angstroem Tr[quadrupol] -14251.259615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.093553 eV added-field ion interaction -30.103808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59009E+01 rms(broyden)= 0.59008E+01 rms(prec ) = 0.78637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 2.0861 0.7277 0.3208 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.45502143 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407293.15685565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45202628 PAW double counting = 61556.43349156 -59933.06025878 entropy T*S EENTRO = -0.01091072 eigenvalues EBANDS = -2479.59048583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.62618571 eV energy without entropy = -423.61527499 energy(sigma->0) = -423.62254880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) : 0.3472571E+02 (-0.1271606E+01) number of electron 674.0000011 magnetization 58.0511674 augmentation part 201.2112359 magnetization 41.4282717 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.761863 electrons x Angstroem Tr[quadrupol] -14256.556282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016981 eV added-field ion interaction 26.464064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36641E+01 rms(broyden)= 0.36638E+01 rms(prec ) = 0.48641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7722 2.1857 0.8725 0.3575 0.3575 0.0876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.09946669 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407360.49611008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.86616802 PAW double counting = 61821.16085536 -60199.49459685 entropy T*S EENTRO = -0.00245390 eigenvalues EBANDS = -2434.88559467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90047943 eV energy without entropy = -388.89802553 energy(sigma->0) = -388.89966147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9876 total energy-change (2. order) : 0.1216193E+02 (-0.4572500E+00) number of electron 674.0000011 magnetization 56.6083053 augmentation part 200.9362253 magnetization 39.6736918 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.274891 electrons x Angstroem Tr[quadrupol] -14255.483081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002211 eV added-field ion interaction -3.807410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13629E+01 rms(broyden)= 0.13627E+01 rms(prec ) = 0.15334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7395 2.0943 0.8300 0.8300 0.2981 0.2981 0.0864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84276279 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407393.16668966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.11544735 PAW double counting = 62152.59264186 -60532.99867753 entropy T*S EENTRO = 0.00008316 eigenvalues EBANDS = -2355.97590255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.73854859 eV energy without entropy = -376.73863175 energy(sigma->0) = -376.73857631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) :-0.4737982E+01 (-0.3081120E+00) number of electron 674.0000011 magnetization 55.1646304 augmentation part 200.7524589 magnetization 39.0137132 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.294370 electrons x Angstroem Tr[quadrupol] -14254.917928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002535 eV added-field ion interaction -7.590355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14783E+01 rms(broyden)= 0.14783E+01 rms(prec ) = 0.15985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.0798 0.9699 0.8609 0.3625 0.2954 0.2954 0.0868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05949329 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407389.50194165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.74136885 PAW double counting = 61990.32837755 -60368.22256476 entropy T*S EENTRO = -0.00613772 eigenvalues EBANDS = -2360.72691168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.47653011 eV energy without entropy = -381.47039239 energy(sigma->0) = -381.47448421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10065 total energy-change (2. order) :-0.9778790E+00 (-0.1015674E+00) number of electron 674.0000011 magnetization 53.5194016 augmentation part 200.5938799 magnetization 37.5458052 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.223841 electrons x Angstroem Tr[quadrupol] -14255.498564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001466 eV added-field ion interaction -1.096761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11041E+01 rms(broyden)= 0.11041E+01 rms(prec ) = 0.11652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6977 2.1192 1.1730 0.6537 0.6537 0.3305 0.3305 0.2343 0.0867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55415620 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407404.95560708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.87235718 PAW double counting = 62004.40600850 -60382.01870144 entropy T*S EENTRO = 0.00006694 eigenvalues EBANDS = -2352.16447544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45440913 eV energy without entropy = -382.45447607 energy(sigma->0) = -382.45443144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) :-0.1386181E+01 (-0.3291833E-01) number of electron 674.0000011 magnetization 51.1363412 augmentation part 200.4958865 magnetization 35.2905559 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.166034 electrons x Angstroem Tr[quadrupol] -14256.324243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000806 eV added-field ion interaction 0.672627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89280E+00 rms(broyden)= 0.89279E+00 rms(prec ) = 0.92327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 2.1347 1.1731 0.7745 0.7745 0.3820 0.3351 0.3351 0.0867 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32420369 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407430.83059984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50402557 PAW double counting = 62097.96864881 -60476.54581358 entropy T*S EENTRO = -0.01124883 eigenvalues EBANDS = -2327.10159172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84058989 eV energy without entropy = -383.82934106 energy(sigma->0) = -383.83684028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.3413351E+01 (-0.4338444E-01) number of electron 674.0000011 magnetization 45.2763933 augmentation part 200.4305881 magnetization 29.4981170 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.222355 electrons x Angstroem Tr[quadrupol] -14256.730979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction -9.050559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81342E+00 rms(broyden)= 0.81340E+00 rms(prec ) = 0.86197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7429 2.0953 1.5771 1.3104 0.6125 0.6125 0.3186 0.3186 0.0867 0.2875 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60037818 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407458.64034355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.93862648 PAW double counting = 62122.22762189 -60501.48265387 entropy T*S EENTRO = -0.00302083 eigenvalues EBANDS = -2289.74633525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.25394095 eV energy without entropy = -387.25092011 energy(sigma->0) = -387.25293400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12427 total energy-change (2. order) :-0.7240014E+01 (-0.2500902E+00) number of electron 674.0000011 magnetization 39.8258394 augmentation part 200.2883049 magnetization 25.7726211 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.220176 electrons x Angstroem Tr[quadrupol] -14258.044787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001418 eV added-field ion interaction -12.903415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61239E+00 rms(broyden)= 0.61237E+00 rms(prec ) = 0.63243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8298 2.4383 2.4383 1.1311 0.7637 0.5759 0.5759 0.3257 0.3257 0.0867 0.2592 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.74755029 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407503.88344762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.59384522 PAW double counting = 61976.97880915 -60356.03707598 entropy T*S EENTRO = -0.01218313 eigenvalues EBANDS = -2243.73323843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.49395450 eV energy without entropy = -394.48177137 energy(sigma->0) = -394.48989346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12584 total energy-change (2. order) :-0.5800831E+01 (-0.2703715E+00) number of electron 674.0000011 magnetization 35.1639263 augmentation part 200.1719090 magnetization 22.8642291 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.179384 electrons x Angstroem Tr[quadrupol] -14259.095050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000941 eV added-field ion interaction -11.048040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59543E+00 rms(broyden)= 0.59542E+00 rms(prec ) = 0.60802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 3.6785 2.4844 1.0378 1.0378 0.6043 0.6043 0.0867 0.3271 0.3271 0.3599 0.2580 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.60340223 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407528.15936417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.17583033 PAW double counting = 61743.99031907 -60121.63935761 entropy T*S EENTRO = -0.02088254 eigenvalues EBANDS = -2225.09651869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.29478538 eV energy without entropy = -400.27390284 energy(sigma->0) = -400.28782453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12278 total energy-change (2. order) :-0.4155559E+01 (-0.2114272E+00) number of electron 674.0000011 magnetization 31.8593736 augmentation part 200.1061200 magnetization 21.3557094 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.176905 electrons x Angstroem Tr[quadrupol] -14259.528781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000916 eV added-field ion interaction -10.895322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63754E+00 rms(broyden)= 0.63753E+00 rms(prec ) = 0.65779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 5.1811 2.3922 1.0631 1.0631 0.7075 0.5553 0.5553 0.0867 0.3341 0.3341 0.2068 0.2684 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.75614574 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407532.72522384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.66467934 PAW double counting = 61570.89160407 -59947.32495221 entropy T*S EENTRO = -0.01306885 eigenvalues EBANDS = -2223.55131511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.45034486 eV energy without entropy = -404.43727601 energy(sigma->0) = -404.44598858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11643 total energy-change (2. order) :-0.3021903E+01 (-0.1060502E+00) number of electron 674.0000011 magnetization 27.3304381 augmentation part 200.0572874 magnetization 17.8563489 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.167573 electrons x Angstroem Tr[quadrupol] -14259.654782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000822 eV added-field ion interaction -9.320654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64656E+00 rms(broyden)= 0.64655E+00 rms(prec ) = 0.67434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 6.8216 2.3161 1.0945 1.0945 0.9861 0.5967 0.5967 0.0867 0.3278 0.3278 0.3328 0.2628 0.2058 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.33090793 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407527.66563188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.50434679 PAW double counting = 61515.24410786 -59891.36062891 entropy T*S EENTRO = -0.00636576 eigenvalues EBANDS = -2231.37076996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.47224794 eV energy without entropy = -407.46588217 energy(sigma->0) = -407.47012601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12187 total energy-change (2. order) :-0.3182406E+01 (-0.1418221E+00) number of electron 674.0000011 magnetization 24.0796445 augmentation part 200.0319984 magnetization 16.0855677 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.156875 electrons x Angstroem Tr[quadrupol] -14259.645676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000720 eV added-field ion interaction -8.257569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54105E+00 rms(broyden)= 0.54105E+00 rms(prec ) = 0.55693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 8.4213 2.2237 1.3143 1.3143 0.9140 0.6897 0.6897 0.0867 0.4210 0.3262 0.3262 0.3239 0.2578 0.2078 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.39409407 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407512.16768266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.87103262 PAW double counting = 61508.80271343 -59885.13262774 entropy T*S EENTRO = -0.01620186 eigenvalues EBANDS = -2248.25776782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65465395 eV energy without entropy = -410.63845209 energy(sigma->0) = -410.64925333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.2096049E+01 (-0.6318228E-01) number of electron 674.0000011 magnetization 21.8520365 augmentation part 200.0193252 magnetization 15.4809809 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.147629 electrons x Angstroem Tr[quadrupol] -14259.420506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000638 eV added-field ion interaction -6.449461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55238E+00 rms(broyden)= 0.55237E+00 rms(prec ) = 0.55901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 9.1716 2.2134 1.4055 1.4055 0.8543 0.7344 0.7344 0.0867 0.3233 0.3233 0.3717 0.3717 0.2558 0.2558 0.2056 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20228443 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407490.25212639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83160448 PAW double counting = 61534.70426695 -59911.45416401 entropy T*S EENTRO = -0.03094466 eigenvalues EBANDS = -2271.60340950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75070269 eV energy without entropy = -412.71975803 energy(sigma->0) = -412.74038780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10734 total energy-change (2. order) :-0.9955829E+00 (-0.2151936E-01) number of electron 674.0000011 magnetization 20.3038492 augmentation part 200.0271230 magnetization 15.1053981 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.143096 electrons x Angstroem Tr[quadrupol] -14259.130958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000599 eV added-field ion interaction -5.824478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57434E+00 rms(broyden)= 0.57434E+00 rms(prec ) = 0.57805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1197 9.2407 2.2207 1.4049 1.4049 0.8560 0.7337 0.7337 0.3657 0.3657 0.3213 0.3213 0.0867 0.2477 0.2477 0.2030 0.1930 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.82730610 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407472.80234999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79629982 PAW double counting = 61525.99828165 -59902.81470213 entropy T*S EENTRO = -0.03091388 eigenvalues EBANDS = -2289.57199313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74628557 eV energy without entropy = -413.71537169 energy(sigma->0) = -413.73598094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10553 total energy-change (2. order) :-0.4886483E+00 (-0.8209641E-02) number of electron 674.0000011 magnetization 19.0937355 augmentation part 200.0354034 magnetization 14.6227745 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.138629 electrons x Angstroem Tr[quadrupol] -14258.930856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000562 eV added-field ion interaction -5.642661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58753E+00 rms(broyden)= 0.58753E+00 rms(prec ) = 0.59187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 9.1793 2.2171 1.4080 1.4080 0.8504 0.7371 0.7371 0.2230 0.3677 0.3677 0.3229 0.3229 0.0867 0.2577 0.2577 0.2118 0.2118 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.00915981 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407462.87520231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32293227 PAW double counting = 61486.84360314 -59863.40426455 entropy T*S EENTRO = -0.02643631 eigenvalues EBANDS = -2299.95651196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23493391 eV energy without entropy = -414.20849760 energy(sigma->0) = -414.22612180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10620 total energy-change (2. order) :-0.2263864E+00 (-0.4141416E-02) number of electron 674.0000011 magnetization 18.4213537 augmentation part 200.0323668 magnetization 14.5127319 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.134780 electrons x Angstroem Tr[quadrupol] -14258.817507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000531 eV added-field ion interaction -5.083849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59309E+00 rms(broyden)= 0.59309E+00 rms(prec ) = 0.59715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 9.1241 2.2185 1.4095 1.4095 0.4744 0.8481 0.7390 0.7390 0.0867 0.3617 0.3617 0.3222 0.3222 0.2708 0.2708 0.2442 0.2104 0.1918 0.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56800242 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407456.92610469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10109405 PAW double counting = 61461.56525817 -59837.96806514 entropy T*S EENTRO = -0.02211420 eigenvalues EBANDS = -2306.63117696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46132036 eV energy without entropy = -414.43920615 energy(sigma->0) = -414.45394896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) :-0.1113761E+00 (-0.1198291E-02) number of electron 674.0000011 magnetization 19.9834761 augmentation part 200.0282140 magnetization 16.4024587 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.133518 electrons x Angstroem Tr[quadrupol] -14258.770948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction -5.036229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59672E+00 rms(broyden)= 0.59672E+00 rms(prec ) = 0.60042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 8.9771 2.2217 1.1870 1.4133 1.4133 0.8553 0.7349 0.7349 0.4473 0.4473 0.0867 0.3243 0.3243 0.3812 0.3476 0.2553 0.2553 0.2065 0.1925 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.61563218 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407454.36321651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97695228 PAW double counting = 61454.76163174 -59831.14098441 entropy T*S EENTRO = -0.01883381 eigenvalues EBANDS = -2309.25566396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57269648 eV energy without entropy = -414.55386266 energy(sigma->0) = -414.56641854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10672 total energy-change (2. order) : 0.1820797E+00 (-0.1841178E-02) number of electron 674.0000011 magnetization 22.7536885 augmentation part 200.0439093 magnetization 18.3102562 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.142572 electrons x Angstroem Tr[quadrupol] -14258.855385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000595 eV added-field ion interaction -5.377755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57817E+00 rms(broyden)= 0.57817E+00 rms(prec ) = 0.58225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 8.6900 2.3342 2.2120 1.4494 1.4494 0.8423 0.7337 0.7337 0.6459 0.6459 0.0867 0.3275 0.3275 0.3922 0.3783 0.2825 0.2688 0.2424 0.2072 0.1923 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.27403396 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407459.37226675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21576644 PAW double counting = 61462.31700321 -59838.67699906 entropy T*S EENTRO = -0.02661525 eigenvalues EBANDS = -2303.97332538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39061683 eV energy without entropy = -414.36400158 energy(sigma->0) = -414.38174508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11647 total energy-change (2. order) : 0.2000229E+00 (-0.3972979E-02) number of electron 674.0000011 magnetization 26.7912087 augmentation part 200.0582000 magnetization 20.7970144 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.149286 electrons x Angstroem Tr[quadrupol] -14258.964098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -5.631014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53187E+00 rms(broyden)= 0.53186E+00 rms(prec ) = 0.53654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 8.1755 5.5652 2.1143 1.6479 1.6479 0.8808 0.8808 0.7714 0.7371 0.7371 0.4511 0.4511 0.0867 0.3290 0.3290 0.3161 0.3161 0.2584 0.2449 0.2070 0.1923 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.02071735 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407465.03484501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50653334 PAW double counting = 61496.63909600 -59873.10690299 entropy T*S EENTRO = -0.02976981 eigenvalues EBANDS = -2298.03720877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19059389 eV energy without entropy = -414.16082408 energy(sigma->0) = -414.18067062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12841 total energy-change (2. order) : 0.1859044E+00 (-0.6666362E-02) number of electron 674.0000011 magnetization 30.7161015 augmentation part 200.0765423 magnetization 22.6143822 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.162449 electrons x Angstroem Tr[quadrupol] -14259.000104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction -6.127525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50206E+00 rms(broyden)= 0.50205E+00 rms(prec ) = 0.50861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 8.0584 7.9864 2.0339 2.0339 1.5366 0.9701 0.9701 0.7199 0.7199 0.7429 0.5014 0.5014 0.0867 0.3284 0.3284 0.3452 0.3183 0.2582 0.2479 0.2070 0.1924 0.1627 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.52408634 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407468.17970775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89820897 PAW double counting = 61559.43605799 -59936.18656466 entropy T*S EENTRO = -0.01806382 eigenvalues EBANDS = -2294.33049256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00468947 eV energy without entropy = -413.98662566 energy(sigma->0) = -413.99866820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13164 total energy-change (2. order) : 0.2438909E+00 (-0.7403265E-02) number of electron 674.0000011 magnetization 30.6333555 augmentation part 200.0933414 magnetization 21.2037122 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.172714 electrons x Angstroem Tr[quadrupol] -14258.870568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000873 eV added-field ion interaction -6.514711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57698E+00 rms(broyden)= 0.57698E+00 rms(prec ) = 0.58002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 8.2711 7.2607 1.9818 1.9818 1.6303 0.9660 0.9660 0.7454 0.7104 0.7104 0.5072 0.5072 0.1593 0.0867 0.3284 0.3284 0.3456 0.3152 0.2586 0.2477 0.2070 0.1924 0.1628 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.13679915 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407464.27997999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43813940 PAW double counting = 61606.48801118 -59983.42488559 entropy T*S EENTRO = -0.01120693 eigenvalues EBANDS = -2297.95946181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76079858 eV energy without entropy = -413.74959165 energy(sigma->0) = -413.75706294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) :-0.1100043E+00 (-0.2173429E-03) number of electron 674.0000011 magnetization 26.6942669 augmentation part 200.0928706 magnetization 17.2866946 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.172148 electrons x Angstroem Tr[quadrupol] -14258.874338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000867 eV added-field ion interaction -6.493349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57466E+00 rms(broyden)= 0.57466E+00 rms(prec ) = 0.57776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 9.0178 5.1442 2.0684 1.7583 1.7583 1.0628 0.9770 0.9770 0.7119 0.6722 0.6722 0.5274 0.5274 0.0867 0.3281 0.3281 0.3379 0.3379 0.2633 0.2633 0.2463 0.2071 0.1920 0.1962 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.15816691 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407464.21604524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32293573 PAW double counting = 61605.79252324 -59982.71970258 entropy T*S EENTRO = -0.01135749 eigenvalues EBANDS = -2298.04910949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87080291 eV energy without entropy = -413.85944542 energy(sigma->0) = -413.86701708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14025 total energy-change (2. order) :-0.2973990E+00 (-0.4312993E-02) number of electron 674.0000011 magnetization 18.3376345 augmentation part 200.0930814 magnetization 10.0379429 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.163804 electrons x Angstroem Tr[quadrupol] -14258.681036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction -6.178623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45149E+00 rms(broyden)= 0.45149E+00 rms(prec ) = 0.45442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 11.5106 3.3414 3.3414 2.0369 2.0369 1.7198 1.0204 1.0204 0.7375 0.6673 0.6673 0.6141 0.6141 0.4961 0.0867 0.3283 0.3283 0.3548 0.3036 0.3036 0.2588 0.2475 0.2070 0.1925 0.1887 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.47297477 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407454.65364431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72651028 PAW double counting = 61590.17561923 -59967.08353704 entropy T*S EENTRO = -0.01592675 eigenvalues EBANDS = -2307.64198411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16820193 eV energy without entropy = -414.15227519 energy(sigma->0) = -414.16289302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16765 total energy-change (2. order) : 0.4671616E+00 (-0.2265276E-01) number of electron 674.0000011 magnetization 9.3719474 augmentation part 200.0802498 magnetization 5.1310013 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.117552 electrons x Angstroem Tr[quadrupol] -14257.779538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -4.434014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50846E+00 rms(broyden)= 0.50843E+00 rms(prec ) = 0.51780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 13.6208 3.6513 3.6513 2.1537 2.1537 1.6282 1.0603 1.0603 0.6623 0.6623 0.7286 0.6264 0.6264 0.4635 0.0867 0.3287 0.3287 0.3640 0.3139 0.3139 0.2884 0.2612 0.2470 0.2070 0.1628 0.1926 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.21796509 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407413.82536496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59851288 PAW double counting = 61622.98063752 -60000.45301384 entropy T*S EENTRO = -0.02382355 eigenvalues EBANDS = -2349.04773943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70104029 eV energy without entropy = -413.67721674 energy(sigma->0) = -413.69309911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16735 total energy-change (2. order) : 0.7865667E+00 (-0.2134494E-01) number of electron 674.0000011 magnetization 4.0973283 augmentation part 200.1163720 magnetization 2.5739860 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.078331 electrons x Angstroem Tr[quadrupol] -14256.745330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -1.786056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36984E+00 rms(broyden)= 0.36981E+00 rms(prec ) = 0.38563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 14.4015 3.6839 3.6839 2.1494 2.1494 1.6170 1.0644 1.0644 0.6651 0.6651 0.7188 0.6217 0.6217 0.4533 0.0867 0.3648 0.3296 0.3296 0.3261 0.3261 0.2927 0.2611 0.2470 0.2070 0.1927 0.1897 0.1628 0.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86614791 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407371.07025786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00443145 PAW double counting = 61645.04109895 -60023.09758110 entropy T*S EENTRO = 0.01578452 eigenvalues EBANDS = -2393.52588351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91447362 eV energy without entropy = -412.93025814 energy(sigma->0) = -412.91973513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14790 total energy-change (2. order) :-0.5150496E+00 (-0.6943031E-02) number of electron 674.0000011 magnetization 3.7231636 augmentation part 200.1467547 magnetization 2.9838151 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.063609 electrons x Angstroem Tr[quadrupol] -14256.339141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -1.450378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31660E+00 rms(broyden)= 0.31660E+00 rms(prec ) = 0.33023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 14.4274 3.6770 3.6770 2.1479 2.1479 1.6167 1.0632 1.0632 0.6659 0.6659 0.7183 0.6191 0.6191 0.4591 0.0867 0.3630 0.3294 0.3294 0.3202 0.3202 0.2919 0.2612 0.2470 0.2070 0.1926 0.1895 0.1628 0.1054 0.1054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20188663 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407353.72785384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36200036 PAW double counting = 61624.44110993 -60002.59980499 entropy T*S EENTRO = 0.00626050 eigenvalues EBANDS = -2410.96490780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42952320 eV energy without entropy = -413.43578370 energy(sigma->0) = -413.43161003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.2731112E+00 (-0.1656122E-03) number of electron 674.0000011 magnetization 4.9006914 augmentation part 200.1456156 magnetization 4.2611382 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.061682 electrons x Angstroem Tr[quadrupol] -14256.318858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -1.406445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31316E+00 rms(broyden)= 0.31316E+00 rms(prec ) = 0.32722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 14.1155 3.6548 3.6548 2.1878 2.1878 1.5831 1.0486 1.0486 0.6117 0.6117 0.6777 0.6777 0.7235 0.6287 0.6287 0.4675 0.0867 0.3284 0.3284 0.3643 0.3257 0.3257 0.3002 0.2599 0.2469 0.2070 0.1628 0.1926 0.1887 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24582660 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407352.85334048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08483158 PAW double counting = 61620.26514988 -59998.41158477 entropy T*S EENTRO = 0.00532884 eigenvalues EBANDS = -2411.89063201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70263437 eV energy without entropy = -413.70796320 energy(sigma->0) = -413.70441065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) :-0.6529739E+00 (-0.6369552E-03) number of electron 674.0000011 magnetization 6.2070678 augmentation part 200.1376961 magnetization 5.3512513 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.061574 electrons x Angstroem Tr[quadrupol] -14256.354528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -1.403986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27186E+00 rms(broyden)= 0.27186E+00 rms(prec ) = 0.28894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 15.2115 3.7485 3.7485 2.3403 2.3403 1.4851 1.0378 1.0378 1.0419 1.0419 0.6790 0.6790 0.6725 0.6725 0.6742 0.4562 0.4562 0.0867 0.3283 0.3283 0.3561 0.3179 0.3021 0.2623 0.2542 0.2454 0.2070 0.1925 0.1889 0.1628 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24828587 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407354.39554664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43875608 PAW double counting = 61627.47962274 -60005.65382358 entropy T*S EENTRO = 0.00653964 eigenvalues EBANDS = -2410.33122841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35560830 eV energy without entropy = -414.36214794 energy(sigma->0) = -414.35778818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15477 total energy-change (2. order) :-0.1648299E+01 (-0.4236615E-02) number of electron 674.0000011 magnetization 2.6425972 augmentation part 200.1560193 magnetization 1.6234882 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.067473 electrons x Angstroem Tr[quadrupol] -14255.993117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -1.135863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18491E+00 rms(broyden)= 0.18491E+00 rms(prec ) = 0.19087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 17.9984 3.5768 3.5768 2.4369 2.4369 1.4616 1.1578 1.1578 1.0573 1.0573 0.6838 0.6838 0.6811 0.6811 0.6021 0.5353 0.5353 0.0867 0.4133 0.3283 0.3283 0.3524 0.3032 0.2982 0.2592 0.2592 0.2455 0.2070 0.1925 0.1889 0.1628 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51638687 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407339.45982483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64268192 PAW double counting = 61655.65163299 -60034.23149263 entropy T*S EENTRO = 0.00775754 eigenvalues EBANDS = -2424.98283518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00390733 eV energy without entropy = -416.01166486 energy(sigma->0) = -416.00649317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15435 total energy-change (2. order) :-0.3591256E+00 (-0.4571754E-02) number of electron 674.0000011 magnetization 0.9606281 augmentation part 200.2110597 magnetization 0.7135506 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.040966 electrons x Angstroem Tr[quadrupol] -14255.103818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -2.156353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12319E+00 rms(broyden)= 0.12319E+00 rms(prec ) = 0.12854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 20.6260 3.3141 3.3141 2.4582 2.4582 1.5063 1.2245 1.2245 1.0941 1.0941 0.7854 0.7854 0.6971 0.6971 0.6526 0.6526 0.4862 0.4862 0.0867 0.3283 0.3283 0.3624 0.3380 0.3000 0.3000 0.2599 0.2493 0.2403 0.2070 0.1925 0.1890 0.1628 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49598137 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407308.66930215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05876234 PAW double counting = 61643.67982568 -60022.58840892 entropy T*S EENTRO = 0.00190622 eigenvalues EBANDS = -2454.19358342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36303288 eV energy without entropy = -416.36493910 energy(sigma->0) = -416.36366829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13778 total energy-change (2. order) :-0.1715064E+00 (-0.1250306E-02) number of electron 674.0000011 magnetization 0.9686065 augmentation part 200.2200896 magnetization 1.1206693 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.057807 electrons x Angstroem Tr[quadrupol] -14254.722379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -1.145607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12429E+00 rms(broyden)= 0.12429E+00 rms(prec ) = 0.12847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 21.0615 3.2608 3.2608 2.4759 2.4759 1.4993 1.2381 1.2381 1.1407 1.1407 0.8174 0.8174 0.6762 0.6762 0.6602 0.5898 0.4768 0.4768 0.0867 0.3809 0.3809 0.3283 0.3283 0.3460 0.3036 0.2792 0.2574 0.2542 0.2434 0.2070 0.1925 0.1889 0.1628 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50667879 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407294.31420641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81009525 PAW double counting = 61632.17956302 -60011.19836183 entropy T*S EENTRO = 0.00099222 eigenvalues EBANDS = -2469.37108634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53453931 eV energy without entropy = -416.53553153 energy(sigma->0) = -416.53487005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.2012301E+00 (-0.3423642E-03) number of electron 674.0000011 magnetization 1.1427461 augmentation part 200.2171121 magnetization 1.2968595 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.027711 electrons x Angstroem Tr[quadrupol] -14254.516250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.293265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11161E+00 rms(broyden)= 0.11161E+00 rms(prec ) = 0.11928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 21.5841 3.2084 3.2084 2.5691 2.5691 1.4499 1.2753 1.2753 1.1838 1.1838 0.9059 0.9059 0.6535 0.6535 0.6566 0.6050 0.6050 0.5094 0.5094 0.0867 0.3879 0.3283 0.3283 0.3469 0.2982 0.2982 0.2594 0.2509 0.2429 0.2070 0.1925 0.1890 0.2029 0.1628 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.35909577 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407288.82026672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58404655 PAW double counting = 61633.04579440 -60012.09193264 entropy T*S EENTRO = 0.00074372 eigenvalues EBANDS = -2474.66503653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73576944 eV energy without entropy = -416.73651316 energy(sigma->0) = -416.73601734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12225 total energy-change (2. order) :-0.3149932E+00 (-0.7605473E-03) number of electron 674.0000011 magnetization 1.3213174 augmentation part 200.2144422 magnetization 1.4342961 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.005818 electrons x Angstroem Tr[quadrupol] -14254.189824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.358312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88945E-01 rms(broyden)= 0.88943E-01 rms(prec ) = 0.10054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 22.1730 3.2344 3.2344 2.8109 2.8109 1.5101 1.5101 1.1398 1.1398 1.2473 0.9846 0.9846 0.6889 0.6889 0.7119 0.7119 0.5861 0.5209 0.5209 0.4404 0.0867 0.3283 0.3283 0.3618 0.3275 0.3013 0.2867 0.2595 0.2509 0.2424 0.2070 0.1925 0.1890 0.1628 0.1688 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29407038 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407277.65022181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20785121 PAW double counting = 61641.95000076 -60021.10014401 entropy T*S EENTRO = 0.00055070 eigenvalues EBANDS = -2486.60465585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05076261 eV energy without entropy = -417.05131331 energy(sigma->0) = -417.05094617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14083 total energy-change (2. order) :-0.1930520E-01 (-0.2307995E-02) number of electron 674.0000011 magnetization 2.0269587 augmentation part 200.2114081 magnetization 2.0697443 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.015935 electrons x Angstroem Tr[quadrupol] -14253.409766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.028982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10374E+00 rms(broyden)= 0.10374E+00 rms(prec ) = 0.11236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 21.8510 3.3022 3.3022 3.0105 2.3461 2.3461 1.4713 1.1584 1.1584 0.9901 0.9547 0.9547 0.8251 0.8251 0.6870 0.6870 0.5948 0.5948 0.4454 0.4454 0.0867 0.4175 0.3283 0.3283 0.3496 0.3068 0.3068 0.2872 0.2595 0.2504 0.2421 0.2070 0.1925 0.1890 0.1628 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62339375 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407255.18044245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08048817 PAW double counting = 61652.44621236 -60031.73152158 entropy T*S EENTRO = -0.00083519 eigenvalues EBANDS = -2508.15914887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07006781 eV energy without entropy = -417.06923262 energy(sigma->0) = -417.06978941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12881 total energy-change (2. order) : 0.2437784E+00 (-0.1090719E-02) number of electron 674.0000011 magnetization 2.1502911 augmentation part 200.1994661 magnetization 1.9858652 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.025744 electrons x Angstroem Tr[quadrupol] -14253.097508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.585535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11655E+00 rms(broyden)= 0.11655E+00 rms(prec ) = 0.12103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 21.8593 3.6057 3.2912 3.2912 2.3882 2.3882 1.3938 1.1811 1.1811 0.9684 0.9684 0.9480 0.8786 0.8786 0.6568 0.6568 0.6022 0.6022 0.5368 0.4729 0.4729 0.0867 0.3283 0.3283 0.3555 0.3225 0.3225 0.2974 0.2853 0.2592 0.2512 0.2426 0.2070 0.1925 0.1890 0.1628 0.1684 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.06682847 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407247.53483175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32764986 PAW double counting = 61639.99692042 -60019.10700738 entropy T*S EENTRO = -0.00096667 eigenvalues EBANDS = -2515.42666838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82628942 eV energy without entropy = -416.82532275 energy(sigma->0) = -416.82596720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11824 total energy-change (2. order) : 0.3118311E-02 (-0.5469158E-03) number of electron 674.0000011 magnetization 0.6444662 augmentation part 200.1965223 magnetization 0.3982740 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.023103 electrons x Angstroem Tr[quadrupol] -14252.906561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.353931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11193E+00 rms(broyden)= 0.11193E+00 rms(prec ) = 0.11290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 22.5296 3.8564 3.2267 3.2267 2.4419 2.4419 1.2021 1.2021 1.3843 1.0254 1.0254 0.9789 0.9789 0.9476 0.6808 0.6808 0.6411 0.6411 0.6004 0.4685 0.4685 0.0867 0.3283 0.3283 0.3773 0.3773 0.3458 0.2953 0.2953 0.2808 0.2596 0.2506 0.2422 0.2070 0.1925 0.1890 0.1628 0.1684 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29843679 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407241.61258294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34013350 PAW double counting = 61631.11567894 -60010.10052517 entropy T*S EENTRO = -0.00076084 eigenvalues EBANDS = -2521.71533739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82317111 eV energy without entropy = -416.82241027 energy(sigma->0) = -416.82291749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12009 total energy-change (2. order) :-0.4179409E+00 (-0.7888716E-03) number of electron 674.0000011 magnetization -0.4757896 augmentation part 200.2043924 magnetization -0.4572088 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.022826 electrons x Angstroem Tr[quadrupol] -14252.626916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.337703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50635E-01 rms(broyden)= 0.50634E-01 rms(prec ) = 0.54022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 23.1441 4.1677 3.2030 3.2030 2.5623 2.5623 1.1702 1.1702 1.3995 1.2602 1.2602 0.9563 0.9563 0.6844 0.6844 0.7279 0.7279 0.6529 0.6529 0.5565 0.4601 0.4601 0.0867 0.3933 0.3283 0.3283 0.3606 0.3308 0.2996 0.2930 0.2708 0.2593 0.2511 0.2424 0.2070 0.1925 0.1890 0.1628 0.1684 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31466447 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407232.38957614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91341053 PAW double counting = 61623.86320937 -60002.79489295 entropy T*S EENTRO = -0.00093080 eigenvalues EBANDS = -2530.99878247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24111198 eV energy without entropy = -417.24018118 energy(sigma->0) = -417.24080172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12186 total energy-change (2. order) :-0.2191936E+00 (-0.7457100E-03) number of electron 674.0000011 magnetization -0.5923963 augmentation part 200.2113069 magnetization -0.3880448 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.036862 electrons x Angstroem Tr[quadrupol] -14252.365579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -2.050319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62858E-01 rms(broyden)= 0.62857E-01 rms(prec ) = 0.63479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 23.4711 4.9076 3.2146 3.2146 2.6544 2.6544 1.4715 1.3580 1.3580 1.1731 1.1731 0.9411 0.9411 0.8472 0.8472 0.6799 0.6799 0.6328 0.6328 0.5943 0.4675 0.4675 0.0867 0.3879 0.3879 0.3283 0.3283 0.3496 0.3112 0.3038 0.2880 0.2600 0.2580 0.2511 0.2424 0.2070 0.1925 0.1890 0.1628 0.1684 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60202479 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407224.59079655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69751803 PAW double counting = 61616.65463889 -59995.49533905 entropy T*S EENTRO = -0.00009974 eigenvalues EBANDS = -2538.18003799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46030561 eV energy without entropy = -417.46020587 energy(sigma->0) = -417.46027237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11722 total energy-change (2. order) :-0.7461961E-01 (-0.5425988E-03) number of electron 674.0000011 magnetization -0.2434568 augmentation part 200.2111437 magnetization -0.0345465 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.052200 electrons x Angstroem Tr[quadrupol] -14252.170197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -2.747686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53585E-01 rms(broyden)= 0.53585E-01 rms(prec ) = 0.54961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 23.4583 6.3150 3.2238 3.2238 2.6467 2.6467 1.5125 1.4396 1.4396 1.1681 1.1681 0.9777 0.9777 0.9045 0.9045 0.6854 0.6854 0.6584 0.6584 0.5573 0.5573 0.4583 0.4583 0.0867 0.4449 0.3283 0.3283 0.3664 0.3395 0.2989 0.2989 0.2857 0.2070 0.2595 0.2425 0.2510 0.2510 0.1925 0.1890 0.1628 0.1684 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90461761 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407219.27562151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62993600 PAW double counting = 61617.07846717 -59995.85990136 entropy T*S EENTRO = 0.00013322 eigenvalues EBANDS = -2542.86434235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53492523 eV energy without entropy = -417.53505844 energy(sigma->0) = -417.53496963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11892 total energy-change (2. order) :-0.4097297E-01 (-0.5324958E-03) number of electron 674.0000011 magnetization 0.0796603 augmentation part 200.2055588 magnetization 0.2037505 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063543 electrons x Angstroem Tr[quadrupol] -14252.043677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -3.155149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28703E-01 rms(broyden)= 0.28703E-01 rms(prec ) = 0.31428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 23.3463 8.1660 3.2178 3.2178 2.5329 2.5329 1.7917 1.4810 1.4810 1.1628 1.1628 1.0493 1.0493 0.8751 0.8751 0.6874 0.6874 0.7338 0.7338 0.5898 0.5898 0.4552 0.4552 0.4653 0.0867 0.3283 0.3283 0.3790 0.3598 0.3243 0.3001 0.2915 0.2796 0.2070 0.2594 0.2504 0.2425 0.2465 0.1925 0.1890 0.1628 0.1684 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49711626 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407215.97927622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59246303 PAW double counting = 61622.88684875 -60001.65563015 entropy T*S EENTRO = 0.00003354 eigenvalues EBANDS = -2545.76923940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57589820 eV energy without entropy = -417.57593173 energy(sigma->0) = -417.57590938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11674 total energy-change (2. order) :-0.8649985E-01 (-0.4462661E-03) number of electron 674.0000011 magnetization 0.0283446 augmentation part 200.2010672 magnetization 0.0639207 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.074406 electrons x Angstroem Tr[quadrupol] -14251.956813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -3.250584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23669E-01 rms(broyden)= 0.23668E-01 rms(prec ) = 0.24796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 23.4207 9.4598 3.2138 3.2138 2.5839 2.5839 2.3656 1.3377 1.3377 1.1709 1.1709 1.0492 1.0492 0.8593 0.8593 0.8063 0.8063 0.6896 0.6896 0.6026 0.6026 0.5608 0.4742 0.4742 0.0867 0.3992 0.3283 0.3283 0.3760 0.3401 0.3028 0.2973 0.2973 0.2070 0.2709 0.2595 0.2509 0.2421 0.2429 0.1925 0.1890 0.1628 0.1684 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.40163758 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407213.27825115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50639762 PAW double counting = 61629.43995193 -60008.21399802 entropy T*S EENTRO = -0.00012880 eigenvalues EBANDS = -2548.36979321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66239805 eV energy without entropy = -417.66226924 energy(sigma->0) = -417.66235511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10672 total energy-change (2. order) :-0.6265345E-01 (-0.6918052E-04) number of electron 674.0000011 magnetization -0.0351326 augmentation part 200.2047249 magnetization -0.0060739 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.080144 electrons x Angstroem Tr[quadrupol] -14251.933175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -3.262111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14874E-01 rms(broyden)= 0.14873E-01 rms(prec ) = 0.15789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 22.6667 9.8588 2.5902 2.5902 2.4245 2.0311 2.0311 1.1153 1.1153 0.9708 0.9708 0.8132 0.8132 0.9704 0.7615 0.7615 0.7837 0.5735 0.5735 0.5340 0.0820 0.4446 0.3650 0.3528 0.3528 0.1628 0.1678 0.1653 0.3156 0.1902 0.1925 0.2097 0.2980 0.2787 0.2787 0.2410 0.2444 0.2626 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39008389 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407212.24305741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44024786 PAW double counting = 61633.26586513 -60012.06851132 entropy T*S EENTRO = -0.00013215 eigenvalues EBANDS = -2549.36133350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72505150 eV energy without entropy = -417.72491935 energy(sigma->0) = -417.72500745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) :-0.3020881E-01 (-0.3558499E-04) number of electron 674.0000011 magnetization -0.0572592 augmentation part 200.2079490 magnetization -0.0275119 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.085704 electrons x Angstroem Tr[quadrupol] -14251.944428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -3.232727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10071E-01 rms(broyden)= 0.10070E-01 rms(prec ) = 0.11606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 22.7061 10.5641 2.5887 2.5887 2.4503 2.0223 2.0223 1.1162 1.1162 0.9933 0.9933 1.0441 1.0441 0.7957 0.7957 0.7978 0.7978 0.6624 0.5981 0.5981 0.0820 0.4472 0.3716 0.3716 0.3521 0.1628 0.1678 0.1652 0.3266 0.1901 0.1925 0.2098 0.3072 0.2889 0.2889 0.2768 0.2411 0.2440 0.2602 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41944130 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407212.25024869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40961267 PAW double counting = 61635.62478485 -60014.45386666 entropy T*S EENTRO = -0.00007433 eigenvalues EBANDS = -2549.35669545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75526031 eV energy without entropy = -417.75518598 energy(sigma->0) = -417.75523553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) :-0.2489393E-01 (-0.2002801E-04) number of electron 674.0000011 magnetization -0.0676278 augmentation part 200.2081470 magnetization -0.0414830 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.091312 electrons x Angstroem Tr[quadrupol] -14251.964652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction -3.171813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79425E-02 rms(broyden)= 0.79423E-02 rms(prec ) = 0.93520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 22.6573 10.9528 2.5865 2.5865 2.4341 1.9746 1.7975 1.7975 1.1170 1.1170 1.0225 1.0225 0.9952 0.7933 0.7933 0.7890 0.7537 0.7537 0.5694 0.5694 0.4905 0.0819 0.4429 0.3645 0.3645 0.3467 0.1628 0.1678 0.1653 0.1902 0.1925 0.2098 0.3155 0.3005 0.2857 0.2857 0.2759 0.2404 0.2443 0.2551 0.2551 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48032599 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407212.77526741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39097555 PAW double counting = 61634.94122986 -60013.77269962 entropy T*S EENTRO = -0.00013348 eigenvalues EBANDS = -2548.89637113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78015424 eV energy without entropy = -417.78002076 energy(sigma->0) = -417.78010974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9486 total energy-change (2. order) :-0.1178694E-01 (-0.1035776E-04) number of electron 674.0000011 magnetization -0.0026579 augmentation part 200.2080607 magnetization 0.0214175 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.095191 electrons x Angstroem Tr[quadrupol] -14251.977501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction -3.306541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54325E-02 rms(broyden)= 0.54324E-02 rms(prec ) = 0.63735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 22.5091 11.3887 2.5789 2.5789 2.5073 2.5073 1.9403 1.9403 1.1191 1.1191 1.0386 1.0386 0.7987 0.7987 0.9010 0.9010 0.7524 0.7524 0.6157 0.5960 0.5960 0.0827 0.4482 0.3755 0.3755 0.3556 0.3410 0.1628 0.1678 0.1652 0.1900 0.1925 0.2101 0.3130 0.2975 0.2817 0.2817 0.2688 0.2395 0.2442 0.2535 0.2535 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34557711 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407213.50221426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38457160 PAW double counting = 61634.10416150 -60012.93788155 entropy T*S EENTRO = -0.00017260 eigenvalues EBANDS = -2548.03776897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79194117 eV energy without entropy = -417.79176857 energy(sigma->0) = -417.79188364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9616 total energy-change (2. order) :-0.5841289E-02 (-0.1033852E-04) number of electron 674.0000011 magnetization 0.0406960 augmentation part 200.2069578 magnetization 0.0467955 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.100382 electrons x Angstroem Tr[quadrupol] -14252.015405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -3.187362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42203E-02 rms(broyden)= 0.42201E-02 rms(prec ) = 0.54966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 22.4522 11.5979 2.5734 2.5734 2.6788 2.6788 1.9814 1.9814 1.1180 1.1180 1.0423 1.0423 0.7995 0.7995 0.9109 0.9109 0.7752 0.7752 0.6412 0.6093 0.6093 0.0839 0.4494 0.4530 0.3689 0.3689 0.3438 0.3438 0.1628 0.1679 0.1652 0.3130 0.1900 0.1925 0.2101 0.2976 0.2770 0.2770 0.2676 0.2397 0.2442 0.2540 0.2540 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.46472591 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407214.62681612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38506334 PAW double counting = 61633.30830176 -60012.14205624 entropy T*S EENTRO = -0.00020984 eigenvalues EBANDS = -2547.03857727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79778246 eV energy without entropy = -417.79757262 energy(sigma->0) = -417.79771252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8423 total energy-change (2. order) :-0.1936463E-02 (-0.4774300E-05) number of electron 674.0000011 magnetization -0.0543345 augmentation part 200.2064311 magnetization -0.0600446 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.103247 electrons x Angstroem Tr[quadrupol] -14252.045863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction -2.970273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35684E-02 rms(broyden)= 0.35683E-02 rms(prec ) = 0.43893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 16.9096 10.5725 3.0460 2.4101 2.4101 2.2338 2.2338 1.0755 1.0755 1.0525 1.0525 0.9176 0.9176 0.8185 0.8185 0.7590 0.6501 0.5594 0.5230 0.4539 0.4539 0.1129 0.3749 0.3384 0.3384 0.1626 0.1662 0.1679 0.1880 0.1925 0.3285 0.3048 0.3048 0.2891 0.2891 0.2671 0.2373 0.2519 0.2461 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68179857 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407215.34398578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38700288 PAW double counting = 61632.85732082 -60011.69156984 entropy T*S EENTRO = -0.00022863 eigenvalues EBANDS = -2546.54184294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79971893 eV energy without entropy = -417.79949030 energy(sigma->0) = -417.79964272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7424 total energy-change (2. order) :-0.9662415E-03 (-0.2881322E-05) number of electron 674.0000011 magnetization -0.0262121 augmentation part 200.2067653 magnetization -0.0120880 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.105022 electrons x Angstroem Tr[quadrupol] -14252.090472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction -2.394651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37184E-02 rms(broyden)= 0.37182E-02 rms(prec ) = 0.37678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 16.9521 11.0056 3.2581 2.3054 2.3054 2.1957 2.1957 1.0757 1.0757 1.3041 1.0696 0.8792 0.8792 0.9093 0.9093 0.8301 0.6591 0.5728 0.5371 0.5371 0.4534 0.0987 0.3978 0.3739 0.3380 0.3380 0.1627 0.1656 0.1679 0.1877 0.1925 0.3092 0.3092 0.3008 0.2873 0.2873 0.2374 0.2408 0.2453 0.2516 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25740929 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407215.91550597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38961221 PAW double counting = 61631.24809003 -60010.08270827 entropy T*S EENTRO = -0.00019041 eigenvalues EBANDS = -2546.54917806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80068517 eV energy without entropy = -417.80049476 energy(sigma->0) = -417.80062170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7191 total energy-change (2. order) :-0.4731437E-03 (-0.1696402E-05) number of electron 674.0000011 magnetization -0.0057541 augmentation part 200.2066116 magnetization 0.0009406 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.108294 electrons x Angstroem Tr[quadrupol] -14251.895341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -6.346582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29276E-02 rms(broyden)= 0.29275E-02 rms(prec ) = 0.32159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 16.9093 11.1511 3.3355 2.3337 2.3337 2.2633 2.2633 1.4935 1.0568 1.0568 1.1623 0.8712 0.8712 0.9169 0.9169 0.8685 0.6529 0.6529 0.5572 0.5572 0.0987 0.4556 0.4222 0.3750 0.1626 0.1655 0.1679 0.1877 0.1925 0.3413 0.3413 0.3370 0.3133 0.2968 0.2968 0.2839 0.2839 0.2640 0.2511 0.2383 0.2453 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30545772 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.30056748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39069746 PAW double counting = 61631.32378962 -60010.16087507 entropy T*S EENTRO = -0.00019296 eigenvalues EBANDS = -2542.21125361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80115831 eV energy without entropy = -417.80096535 energy(sigma->0) = -417.80109399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6645 total energy-change (2. order) :-0.1698545E-03 (-0.7430865E-06) number of electron 674.0000011 magnetization -0.0063574 augmentation part 200.2063511 magnetization -0.0041715 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.111493 electrons x Angstroem Tr[quadrupol] -14251.795102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction -8.529928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24221E-02 rms(broyden)= 0.24220E-02 rms(prec ) = 0.33942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 16.8826 11.1566 3.4862 2.3288 2.3288 2.2652 2.2652 1.7670 1.0433 1.0433 1.2411 0.8721 0.8721 0.9172 0.9172 0.8614 0.8301 0.6558 0.6359 0.5247 0.5247 0.0974 0.4444 0.3905 0.3762 0.1626 0.1654 0.1682 0.1874 0.1925 0.3324 0.3324 0.2147 0.3150 0.3150 0.3017 0.2879 0.2879 0.2664 0.2402 0.2454 0.2523 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12209150 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.55814051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39125225 PAW double counting = 61631.26363547 -60010.10205859 entropy T*S EENTRO = -0.00020394 eigenvalues EBANDS = -2539.76969034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80132817 eV energy without entropy = -417.80112422 energy(sigma->0) = -417.80126019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5535 total energy-change (2. order) :-0.2575618E-03 (-0.3374936E-06) number of electron 674.0000011 magnetization -0.0102500 augmentation part 200.2064069 magnetization -0.0080390 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.112601 electrons x Angstroem Tr[quadrupol] -14251.747711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -9.622575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11886E-02 rms(broyden)= 0.11884E-02 rms(prec ) = 0.13767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 16.9015 11.1626 3.4711 2.3758 2.3758 2.4747 2.0609 2.0609 1.0098 1.0098 1.2811 0.8894 0.8894 0.9201 0.9201 0.9863 0.8941 0.6910 0.6272 0.5872 0.5283 0.5283 0.0597 0.4325 0.3735 0.3803 0.3352 0.3352 0.1628 0.1652 0.1687 0.1887 0.1923 0.2057 0.3109 0.2958 0.2958 0.2898 0.2898 0.2402 0.2454 0.2498 0.2512 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.02943730 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.71938502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39142430 PAW double counting = 61631.10695868 -60009.94614375 entropy T*S EENTRO = -0.00019803 eigenvalues EBANDS = -2538.51546520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80158573 eV energy without entropy = -417.80138770 energy(sigma->0) = -417.80151972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6406 total energy-change (2. order) :-0.3099047E-03 (-0.3999305E-06) number of electron 674.0000011 magnetization -0.0016452 augmentation part 200.2063799 magnetization 0.0016940 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.112507 electrons x Angstroem Tr[quadrupol] -14251.733548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction -9.950253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15559E-02 rms(broyden)= 0.15556E-02 rms(prec ) = 0.20821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 12.2516 3.9444 2.9358 1.6735 1.6735 2.1519 2.1519 1.8539 1.0701 1.0701 0.9807 0.9807 1.0327 1.0327 0.8214 0.8214 0.7559 0.0260 0.6150 0.6150 0.4679 0.3936 0.3936 0.3804 0.1629 0.1651 0.1687 0.1888 0.1985 0.3376 0.3224 0.3224 0.3190 0.2938 0.2841 0.2641 0.2367 0.2522 0.2458 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70176001 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.84376983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39136507 PAW double counting = 61631.01032713 -60009.84997025 entropy T*S EENTRO = -0.00019708 eigenvalues EBANDS = -2538.06319668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80189563 eV energy without entropy = -417.80169856 energy(sigma->0) = -417.80182994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4249 total energy-change (2. order) :-0.4551758E-04 (-0.8118008E-07) number of electron 674.0000011 magnetization -0.0054125 augmentation part 200.2062673 magnetization -0.0042006 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.112599 electrons x Angstroem Tr[quadrupol] -14251.732390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -9.958426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94706E-03 rms(broyden)= 0.94680E-03 rms(prec ) = 0.13114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0958 12.2768 3.9497 2.9393 1.6907 1.6907 2.1958 2.1958 1.7657 1.0591 1.0591 0.9798 0.9798 1.0914 1.0914 0.8999 0.8120 0.8120 0.6344 0.6344 0.0429 0.5151 0.4870 0.4151 0.3816 0.1627 0.1651 0.1684 0.1937 0.1904 0.3442 0.3442 0.3277 0.3132 0.3054 0.2918 0.2762 0.2643 0.2367 0.2520 0.2442 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.69358606 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.87532145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39142035 PAW double counting = 61631.06816037 -60009.90740304 entropy T*S EENTRO = -0.00020093 eigenvalues EBANDS = -2538.02396851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80194115 eV energy without entropy = -417.80174022 energy(sigma->0) = -417.80187417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3173 total energy-change (2. order) :-0.1676576E-03 (-0.3189339E-07) number of electron 674.0000011 magnetization -0.0120791 augmentation part 200.2062355 magnetization -0.0098742 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.112732 electrons x Angstroem Tr[quadrupol] -14251.729961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction -9.970169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56952E-03 rms(broyden)= 0.56908E-03 rms(prec ) = 0.72626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 12.3101 4.1218 2.9401 1.7104 1.7104 2.3879 2.1524 2.0143 1.0755 1.0755 0.9802 0.9802 1.1516 1.1516 0.9775 0.7979 0.7979 0.7123 0.6253 0.6253 0.0485 0.4934 0.4436 0.3913 0.3870 0.1630 0.1650 0.1688 0.1942 0.1886 0.3505 0.3505 0.3144 0.3092 0.3092 0.2905 0.2766 0.2642 0.2365 0.2518 0.2442 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.68184242 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.89614230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39130424 PAW double counting = 61630.98236862 -60009.82110060 entropy T*S EENTRO = -0.00020290 eigenvalues EBANDS = -2537.99196429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80210881 eV energy without entropy = -417.80190590 energy(sigma->0) = -417.80204117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4413 total energy-change (2. order) :-0.2104015E-03 (-0.8748676E-07) number of electron 674.0000011 magnetization -0.0128672 augmentation part 200.2062329 magnetization -0.0091350 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.112602 electrons x Angstroem Tr[quadrupol] -14251.743931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -9.622656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63644E-03 rms(broyden)= 0.63605E-03 rms(prec ) = 0.70789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 12.3370 4.2971 2.9493 2.6783 1.6696 1.6696 2.1029 2.1029 1.0961 1.0961 1.3657 0.9874 0.9874 1.0705 0.9103 0.8255 0.8255 0.7479 0.6353 0.6190 0.0459 0.5328 0.4585 0.4030 0.4030 0.3716 0.3436 0.3436 0.1628 0.1650 0.1689 0.1876 0.1938 0.3159 0.3015 0.3015 0.2875 0.2740 0.2355 0.2642 0.2516 0.2440 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.02935662 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.91879681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39114601 PAW double counting = 61630.90270884 -60009.74110121 entropy T*S EENTRO = -0.00020137 eigenvalues EBANDS = -2538.31721729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80231921 eV energy without entropy = -417.80211784 energy(sigma->0) = -417.80225209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3646 total energy-change (2. order) :-0.1322080E-03 (-0.4596607E-07) number of electron 674.0000011 magnetization -0.0156119 augmentation part 200.2062295 magnetization -0.0118463 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.112696 electrons x Angstroem Tr[quadrupol] -14251.740816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction -9.630711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61136E-03 rms(broyden)= 0.61095E-03 rms(prec ) = 0.64178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 12.3654 5.1431 3.0040 3.0040 1.6399 1.6399 2.1014 2.1014 1.0984 1.0984 1.0162 1.0162 1.1387 1.0489 1.0489 1.0642 0.7910 0.7910 0.7127 0.6241 0.6241 0.0350 0.4729 0.4680 0.4012 0.3900 0.1628 0.1650 0.1690 0.1901 0.1901 0.3638 0.3438 0.3160 0.3160 0.3169 0.2910 0.2347 0.2807 0.2433 0.2461 0.2521 0.2645 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.02130032 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.92901785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39106306 PAW double counting = 61630.91331743 -60009.75155214 entropy T*S EENTRO = -0.00020039 eigenvalues EBANDS = -2538.29914786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80245142 eV energy without entropy = -417.80225103 energy(sigma->0) = -417.80238462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.8937764E-04 (-0.4447305E-07) number of electron 674.0000011 magnetization -0.0115186 augmentation part 200.2062558 magnetization -0.0072652 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.112645 electrons x Angstroem Tr[quadrupol] -14251.756421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -9.290288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71321E-03 rms(broyden)= 0.71287E-03 rms(prec ) = 0.71846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0718 12.2094 4.3333 2.5991 1.3998 1.3998 2.0325 1.9547 1.5006 0.9832 0.9832 1.0150 1.0150 1.0344 1.0344 0.7970 0.6977 0.6977 0.6410 0.5558 0.5558 0.0510 0.4169 0.4169 0.3772 0.3822 0.1686 0.1650 0.1869 0.1869 0.3463 0.3125 0.3125 0.2982 0.2982 0.2328 0.2448 0.2505 0.2505 0.2664 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.36172394 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.97067887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39114091 PAW double counting = 61630.88235775 -60009.72073477 entropy T*S EENTRO = -0.00019806 eigenvalues EBANDS = -2538.59793770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80254079 eV energy without entropy = -417.80234274 energy(sigma->0) = -417.80247478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.3469219E-04 (-0.1568981E-07) number of electron 674.0000011 magnetization -0.0097295 augmentation part 200.2062391 magnetization -0.0065622 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.112543 electrons x Angstroem Tr[quadrupol] -14251.772028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -8.946107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50944E-03 rms(broyden)= 0.50897E-03 rms(prec ) = 0.52081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 12.2214 4.3679 2.5890 1.4864 1.4864 2.1966 1.8986 1.6192 1.0054 1.0054 1.0273 1.0273 1.0181 1.0181 0.8019 0.6812 0.6812 0.6289 0.5644 0.5644 0.0664 0.4240 0.4240 0.3971 0.1700 0.1650 0.1814 0.1885 0.3759 0.3541 0.2185 0.3358 0.2996 0.2996 0.3122 0.2980 0.2679 0.2679 0.2425 0.2499 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70590527 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.99305269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39120541 PAW double counting = 61630.90509462 -60009.74340624 entropy T*S EENTRO = -0.00019831 eigenvalues EBANDS = -2538.91990955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80257549 eV energy without entropy = -417.80237717 energy(sigma->0) = -417.80250938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2729 total energy-change (2. order) :-0.4290804E-04 (-0.1671118E-07) number of electron 674.0000011 magnetization -0.0070854 augmentation part 200.2062275 magnetization -0.0043677 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.112417 electrons x Angstroem Tr[quadrupol] -14251.787386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction -8.600640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40736E-03 rms(broyden)= 0.40677E-03 rms(prec ) = 0.41110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0655 12.2221 4.4406 2.5272 2.4092 1.5692 1.5692 1.8545 1.7147 1.0267 1.0267 1.0497 1.0497 1.0947 0.9196 0.7932 0.6173 0.6173 0.6922 0.6636 0.5799 0.5799 0.0623 0.4341 0.4164 0.3928 0.3781 0.1649 0.1691 0.1751 0.1872 0.1950 0.3499 0.3334 0.3181 0.3181 0.2909 0.2434 0.2492 0.2454 0.2739 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05137298 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407216.99731144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39118212 PAW double counting = 61630.92110673 -60009.75932741 entropy T*S EENTRO = -0.00019940 eigenvalues EBANDS = -2539.26122798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80261840 eV energy without entropy = -417.80241900 energy(sigma->0) = -417.80255193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3299 total energy-change (2. order) :-0.5016811E-04 (-0.3757679E-07) number of electron 674.0000011 magnetization -0.0045446 augmentation part 200.2061939 magnetization -0.0024829 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.112302 electrons x Angstroem Tr[quadrupol] -14251.802410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction -8.256799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27594E-03 rms(broyden)= 0.27506E-03 rms(prec ) = 0.27956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 12.2280 4.5122 2.6344 2.6344 1.5097 1.5097 2.1005 1.7235 1.1975 1.1975 1.0210 1.0210 1.1471 0.8082 0.8082 0.8437 0.7779 0.6884 0.6831 0.5872 0.5872 0.0671 0.4687 0.4231 0.4123 0.3765 0.3668 0.1645 0.1692 0.1692 0.1883 0.1883 0.3428 0.3131 0.3131 0.2944 0.2944 0.2417 0.2456 0.2494 0.2643 0.2643 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.39521505 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407217.01476895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39120885 PAW double counting = 61630.94235678 -60009.78052687 entropy T*S EENTRO = -0.00019987 eigenvalues EBANDS = -2539.58773957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80266856 eV energy without entropy = -417.80246869 energy(sigma->0) = -417.80260194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3124 total energy-change (2. order) :-0.3826233E-04 (-0.2975366E-07) number of electron 674.0000011 magnetization -0.0050664 augmentation part 200.2061786 magnetization -0.0036972 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.112161 electrons x Angstroem Tr[quadrupol] -14251.834422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -7.577101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16683E-03 rms(broyden)= 0.16538E-03 rms(prec ) = 0.16924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 12.2387 4.5645 2.6372 2.6372 1.5018 1.5018 2.0752 1.5444 1.5444 1.6770 0.9774 0.9774 1.1192 0.9419 0.8204 0.8204 0.8070 0.6923 0.6491 0.6491 0.5453 0.5453 0.0670 0.4209 0.4197 0.1647 0.1698 0.1698 0.1824 0.1892 0.3758 0.3729 0.3568 0.3166 0.3166 0.3161 0.2936 0.2936 0.2667 0.2667 0.2530 0.2408 0.2469 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.07491423 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407217.03468031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39127789 PAW double counting = 61630.96462148 -60009.80282884 entropy T*S EENTRO = -0.00020019 eigenvalues EBANDS = -2540.24759710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80270683 eV energy without entropy = -417.80250664 energy(sigma->0) = -417.80264010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2711 total energy-change (2. order) :-0.2391545E-04 (-0.1489012E-07) number of electron 674.0000011 magnetization -0.0022395 augmentation part 200.2061871 magnetization -0.0007544 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.112013 electrons x Angstroem Tr[quadrupol] -14251.867170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -6.898748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21716E-03 rms(broyden)= 0.21605E-03 rms(prec ) = 0.25161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 12.3987 4.6666 4.1536 3.3249 1.7915 1.7915 1.5245 1.1598 0.9493 0.9493 0.8818 0.8818 0.9106 0.9106 0.7205 0.7205 0.6692 0.5609 0.5609 0.0619 0.4369 0.4369 0.3996 0.3806 0.3758 0.1648 0.1689 0.1695 0.1883 0.3190 0.3071 0.3071 0.2492 0.2492 0.2426 0.2460 0.2760 0.2572 0.2648 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.75326860 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407217.03479859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39124063 PAW double counting = 61630.96501598 -60009.80328327 entropy T*S EENTRO = -0.00020050 eigenvalues EBANDS = -2540.92575959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80273074 eV energy without entropy = -417.80253025 energy(sigma->0) = -417.80266391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.2023262E-05 (-0.1366149E-07) number of electron 674.0000011 magnetization -0.0022395 augmentation part 200.2061871 magnetization -0.0007544 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.111986 electrons x Angstroem Tr[quadrupol] -14251.883335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -6.562925 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.08909089 Ewald energy TEWEN = 357314.90115269 -Hartree energ DENC = -407217.04267792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39132280 PAW double counting = 61630.98411108 -60009.82241516 entropy T*S EENTRO = -0.00020101 eigenvalues EBANDS = -2541.25374944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80273276 eV energy without entropy = -417.80253176 energy(sigma->0) = -417.80266576 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8449 2 -73.8454 3 -73.8427 4 -73.8433 5 -73.8319 6 -73.8192 7 -73.8286 8 -73.8370 9 -73.8471 10 -73.8385 11 -73.8510 12 -73.8218 13 -73.8443 14 -73.8454 15 -73.8507 16 -73.8409 17 -74.3722 18 -74.3742 19 -74.3587 20 -74.3461 21 -74.3730 22 -74.3664 23 -74.3550 24 -74.3705 25 -74.3391 26 -74.3632 27 -74.3607 28 -74.3655 29 -74.3775 30 -74.3714 31 -74.3667 32 -74.3366 33 -74.3641 34 -74.3502 35 -74.3693 36 -74.3723 37 -74.3672 38 -74.3632 39 -74.3658 40 -74.3695 41 -74.3437 42 -74.3536 43 -74.3490 44 -74.3439 45 -74.3401 46 -74.3606 47 -74.3932 48 -74.3582 49 -73.8398 50 -73.8605 51 -73.8417 52 -73.8705 53 -74.2105 54 -73.8353 55 -73.8467 56 -73.8657 57 -73.8711 58 -73.8548 59 -73.8581 60 -73.8558 61 -73.8693 62 -73.8332 63 -73.8302 64 -73.8715 65 -40.0331 66 -40.2054 67 -39.6280 68 -40.7369 69 -77.0783 70 -77.1366 71 -77.0734 72 -76.0146 73 -95.1442 E-fermi : -0.1908 XC(G=0): -5.1030 alpha+bet : -5.3935 Fermi energy: -0.1907585970 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6503 1.00000 2 -21.6542 1.00000 3 -21.2508 1.00000 4 -20.6274 1.00000 5 -12.6856 1.00000 6 -9.8021 1.00000 7 -9.7489 1.00000 8 -9.4647 1.00000 9 -8.4446 1.00000 10 -7.9764 1.00000 11 -7.9641 1.00000 12 -7.9616 1.00000 13 -7.9600 1.00000 14 -7.9551 1.00000 15 -7.9520 1.00000 16 -7.8158 1.00000 17 -7.3224 1.00000 18 -7.2713 1.00000 19 -7.2165 1.00000 20 -7.0360 1.00000 21 -7.0285 1.00000 22 -7.0253 1.00000 23 -6.9451 1.00000 24 -6.8873 1.00000 25 -6.8852 1.00000 26 -6.8832 1.00000 27 -6.8686 1.00000 28 -6.8646 1.00000 29 -6.8640 1.00000 30 -6.8596 1.00000 31 -6.8546 1.00000 32 -6.5855 1.00000 33 -6.4244 1.00000 34 -6.4211 1.00000 35 -6.4053 1.00000 36 -6.1260 1.00000 37 -6.1239 1.00000 38 -6.1214 1.00000 39 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-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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) -37.86111 E6 (eV) : -20.0288 E8 (eV) : -17.8323 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 392785.37654392566.99653************ -243.06500 -170.34441 146.23422 Hartree403081.66982402874.72742************ -201.44063 -138.53217 106.57551 E(xc) -2991.77503 -2991.66682 -3010.07566 -0.14746 -0.21280 0.13057 Local ************************814619.02809 442.57032 310.89025 -246.59867 n-local 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-.184E+02 0.121E-03 0.140E-04 -.521E-03 ----------------------------------------------------------------------------------------------- -.346E+02 -.127E+02 0.295E+02 0.853E-13 0.149E-12 -.318E-11 0.346E+02 0.127E+02 -.297E+02 0.586E-03 0.144E-03 0.192E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95892 6.34528 0.05650 -0.001882 0.000833 -0.024262 9.57379 8.74687 0.05639 0.002882 0.006903 -0.030589 8.18857 6.34574 0.06095 0.000806 0.003097 0.004372 6.80227 8.74687 0.06091 -0.002401 -0.000839 0.007932 12.34394 3.94456 0.05654 -0.001193 0.002878 -0.027923 10.95943 1.54621 0.05566 0.000147 0.004085 -0.021088 9.57494 3.94486 0.05719 -0.000520 0.005086 -0.013482 2.64334 1.54535 0.05422 0.001662 0.006277 -0.042670 15.11691 8.74690 0.06105 0.006443 0.001470 0.011478 13.72981 6.34574 0.05950 0.000525 0.007206 -0.013562 12.34420 8.74610 0.05933 -0.001566 0.005754 -0.013727 5.41627 6.34580 0.05861 0.003604 0.001513 0.004250 8.18848 1.54517 0.05697 0.001050 0.005561 -0.016542 6.80269 3.94489 0.06151 0.002892 0.007326 0.008920 5.41537 1.54455 0.05978 0.002261 0.002050 -0.014098 4.02927 3.94401 0.05973 0.005877 0.003054 -0.012176 12.34485 7.14478 2.35200 -0.001450 -0.006531 -0.044095 10.95880 4.74323 2.35207 -0.008685 -0.005765 -0.033887 9.57200 7.14748 2.35120 -0.007029 -0.002744 -0.038323 13.73429 4.74507 2.35082 -0.018523 -0.008263 -0.072296 10.95846 9.54471 2.35374 -0.001039 -0.005998 -0.035284 4.03228 2.34457 2.35296 -0.008504 -0.010354 -0.056361 8.18837 9.54547 2.34826 -0.001217 -0.007272 -0.042982 12.34605 2.34266 2.34963 -0.011981 -0.015215 -0.049629 8.18194 4.74685 2.35862 0.004748 0.005335 -0.021137 6.79708 7.14041 2.36213 -0.002528 0.004350 0.005967 5.41496 4.74574 2.36099 0.007425 -0.004927 -0.042630 15.11992 7.14090 2.35913 0.004478 0.009088 -0.017690 9.57237 2.34416 2.35252 0.006443 -0.012618 -0.040193 13.72944 9.54312 2.35230 0.000571 -0.004633 -0.032983 6.79852 2.34472 2.35450 0.007934 -0.009572 -0.039469 16.50285 9.53757 2.35786 0.000529 -0.025855 -0.003773 5.41893 3.13867 4.61236 0.009441 -0.022812 -0.015832 4.02803 5.53709 4.60940 -0.015106 -0.009120 0.020822 2.63989 3.13748 4.59744 -0.049695 -0.021862 -0.027550 12.34051 5.53288 4.59816 -0.019161 -0.006597 -0.000766 6.80362 0.73970 4.60355 0.007609 0.002605 0.031855 10.95588 7.93511 4.60323 0.001519 -0.006698 0.022334 4.02664 0.73752 4.60129 -0.003900 -0.000843 0.023417 13.72841 7.94080 4.60331 -0.001504 0.009140 0.028134 9.57077 5.53257 4.60567 -0.017559 0.008848 0.044765 8.18875 3.14156 4.60750 0.016655 -0.003474 0.018854 6.79413 5.54177 4.62940 0.004089 -0.011186 0.067819 10.95494 3.13677 4.60852 -0.006274 -0.006298 0.033211 8.18615 7.93893 4.60429 0.006596 -0.011816 0.054967 1.25289 0.73740 4.59954 -0.010034 -0.016061 0.023669 5.41547 7.92085 4.63564 -0.007591 -0.028848 0.125592 9.57363 0.74034 4.59940 0.012834 -0.018221 0.029244 6.81201 3.90827 6.90962 -0.004832 -0.042031 -0.002133 5.41283 1.52106 6.89995 0.006680 -0.015515 0.026164 4.01149 3.90018 6.87829 -0.038453 -0.056802 -0.073029 8.18389 1.52688 6.91002 0.000380 -0.002102 0.028604 5.39663 6.31365 6.94324 0.006879 -0.079408 -0.043257 15.10324 8.74648 6.89417 -0.001832 -0.006348 0.046382 13.69991 6.33354 6.87971 -0.021835 -0.014421 -0.022393 12.33625 8.73261 6.89992 -0.003202 0.012847 0.012787 2.63943 1.52478 6.89909 -0.010814 -0.015494 0.019839 12.33584 3.92522 6.90069 -0.015380 -0.003505 0.030550 10.95641 1.52923 6.90344 -0.010461 0.004063 0.022325 9.57275 3.92425 6.92800 -0.014480 0.002295 0.064289 9.56987 8.72747 6.90006 -0.011951 -0.010624 0.012704 8.20117 6.32712 6.91535 -0.030096 0.007573 -0.049320 6.80818 8.73916 6.90085 -0.004347 -0.018715 0.043926 10.95425 6.32715 6.90320 -0.027838 -0.004784 0.018155 8.79257 3.23752 9.22914 0.156055 -0.215428 0.414508 8.33619 5.59813 9.07174 0.095588 0.260616 -0.549675 5.64418 5.14536 9.42165 0.220436 -0.462608 0.251904 5.44092 6.68846 9.46572 -0.020222 0.297698 0.301497 8.38324 5.72993 10.06408 -0.133817 -0.123911 0.326619 5.04552 5.87949 9.09878 -0.223525 0.795945 -0.321592 8.84352 3.26784 10.24825 -0.233475 0.069341 -0.833584 6.46310 4.11731 10.26339 0.849464 -0.078985 -0.025467 7.83654 4.39743 10.79711 -0.448601 -0.117732 0.577595 ----------------------------------------------------------------------------------- total drift: 0.000074 -0.000502 -0.002532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6638466340 eV energy without entropy= -455.6636456248 energy(sigma->0) = -455.66377963 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.203 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.791 5 0.375 0.214 7.204 7.793 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.793 8 0.374 0.214 7.204 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.792 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.196 7.835 19 0.366 0.273 7.198 7.837 20 0.365 0.274 7.201 7.840 21 0.366 0.274 7.197 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.838 24 0.366 0.274 7.196 7.835 25 0.365 0.272 7.201 7.838 26 0.365 0.273 7.197 7.835 27 0.365 0.274 7.198 7.837 28 0.365 0.274 7.197 7.836 29 0.366 0.273 7.195 7.834 30 0.366 0.274 7.197 7.837 31 0.366 0.274 7.197 7.837 32 0.365 0.272 7.201 7.838 33 0.366 0.274 7.199 7.839 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.198 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.201 7.838 42 0.366 0.273 7.199 7.837 43 0.366 0.274 7.198 7.837 44 0.366 0.273 7.201 7.839 45 0.365 0.272 7.202 7.839 46 0.366 0.273 7.198 7.837 47 0.367 0.275 7.191 7.833 48 0.366 0.273 7.199 7.838 49 0.372 0.215 7.216 7.804 50 0.376 0.215 7.203 7.794 51 0.374 0.213 7.217 7.804 52 0.377 0.218 7.202 7.797 53 0.358 0.242 7.167 7.767 54 0.375 0.214 7.209 7.798 55 0.374 0.213 7.212 7.799 56 0.376 0.216 7.201 7.794 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.202 7.793 60 0.379 0.221 7.208 7.807 61 0.376 0.216 7.201 7.793 62 0.380 0.220 7.217 7.817 63 0.375 0.213 7.208 7.796 64 0.376 0.217 7.201 7.794 65 1.103 0.599 0.315 2.017 66 1.139 0.657 0.335 2.132 67 1.143 0.764 0.352 2.259 68 1.179 0.634 0.357 2.171 69 0.151 0.633 0.000 0.784 70 0.147 0.640 0.000 0.788 71 0.151 0.631 0.000 0.782 72 0.152 0.628 0.000 0.781 73 0.517 0.674 0.098 1.289 -------------------------------------------------- tot 29.38 21.52 462.31 513.21 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 -0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 -0.000 0.000 -0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5955.074 User time (sec): 4782.679 System time (sec): 1172.396 Elapsed time (sec): 5965.939 Maximum memory used (kb): 216792. Average memory used (kb): N/A Minor page faults: 169228 Major page faults: 0 Voluntary context switches: 3710