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 2024.09.25 16:33:34 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 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.81 2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80 19 2.81 4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.80 26 2.81 23 2.81 5 0.916 0.416 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.81 20 2.82 6 0.916 0.166 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80 24 2.82 7 0.666 0.416 0.999- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.80 29 2.81 18 2.81 8 0.166 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.80 24 2.80 22 2.81 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80 28 2.81 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80 20 2.82 11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.81 21 2.81 17 2.81 12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80 27 2.81 13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.81 31 2.81 14 0.417 0.416 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.81 15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80 22 2.82 16 0.166 0.417 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.81 20 2.81 22 2.81 17 0.750 0.750 0.079- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.81 18 0.750 0.500 0.079- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.78 5 2.80 1 2.80 7 2.81 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.81 3 2.81 2 2.81 20 0.000 0.499 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 28 2.77 35 2.77 18 2.78 17 2.78 16 2.81 5 2.82 10 2.82 21 0.500 1.000 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 15 2.80 2 2.80 11 2.81 22 0.249 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 35 2.76 31 2.77 23 2.77 21 2.78 16 2.81 8 2.81 15 2.82 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 8 2.80 2 2.80 4 2.81 24 0.000 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 32 2.78 29 2.78 8 2.80 5 2.81 6 2.82 25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.80 3 2.80 7 2.80 26 0.250 0.750 0.078- 47 2.75 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.81 27 0.249 0.499 0.079- 43 2.75 34 2.76 20 2.76 33 2.76 22 2.76 28 2.77 31 2.77 25 2.78 26 2.78 16 2.81 14 2.81 12 2.81 28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78 32 2.78 10 2.80 12 2.80 9 2.81 29 0.750 0.250 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.81 7 2.81 30 0.750 1.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.81 31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 1.000 0.000 0.078- 47 2.75 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.332 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 49 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.75 33 2.76 20 2.76 27 2.76 28 2.77 36 2.77 43 2.77 40 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.76 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78 46 2.78 58 2.78 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.75 19 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.82 46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.76 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 54 2.80 52 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.76 33 2.77 43 2.77 53 2.80 50 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.418 0.915 0.235- 64 2.76 50 2.76 62 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.418 0.665 0.235- 61 2.76 53 2.76 64 2.76 49 2.76 63 2.77 60 2.77 41 2.81 43 2.81 45 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.480 0.353 0.329- 69 0.99 66 1.59 67 2.24 66 0.399 0.514 0.317- 69 1.00 65 1.59 67 2.24 49 2.62 67 0.251 0.433 0.323- 70 1.01 68 1.58 69 1.60 66 2.24 65 2.24 51 2.70 68 0.086 0.516 0.321- 70 0.98 67 1.58 51 2.65 69 0.389 0.440 0.333- 65 0.99 66 1.00 67 1.60 70 0.167 0.425 0.314- 68 0.98 67 1.01 71 0.534 0.468 0.405- 72 0.287 0.596 0.427- 73 0.408 0.463 0.417- 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 : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666304150 0.666599340 0.999288690 0.416452080 0.916449560 0.999277760 0.416442940 0.666604150 0.999281850 0.166372980 0.916576600 0.999142170 0.916363820 0.416471740 0.999362290 0.916251520 0.166471000 0.999168450 0.666438310 0.416468070 0.999161980 0.166336150 0.166532920 0.999353410 0.916254550 0.916776260 0.999175950 0.916282860 0.666672580 0.999329130 0.666402590 0.916562810 0.999176670 0.166360270 0.666659910 0.999307750 0.666640000 0.166429380 0.999165900 0.416527440 0.416492070 0.999312870 0.416530430 0.166434850 0.999342710 0.166377790 0.416521210 0.999274950 0.749874130 0.749531860 0.078542980 0.749902790 0.499906970 0.078514370 0.499861080 0.749728620 0.078715230 0.000487880 0.499343100 0.079029710 0.499633450 0.999745240 0.078530550 0.249316550 0.250355020 0.078968140 0.249977590 0.999859150 0.078475360 0.000436780 0.250335850 0.078803840 0.499792830 0.499972430 0.078443340 0.249918520 0.749833750 0.078468830 0.249450600 0.499476660 0.078813140 0.000173500 0.748995580 0.078594960 0.750167990 0.249543750 0.078501510 0.749850660 0.999973240 0.078494130 0.499019560 0.250074920 0.078591900 0.999705620 0.000048150 0.078429480 0.332285880 0.332958290 0.156302190 0.083889450 0.582031180 0.156500660 0.084231180 0.333410240 0.156935460 0.833369390 0.582724840 0.155970150 0.583762110 0.082891580 0.155722090 0.583774420 0.832732610 0.155833860 0.333634430 0.082326120 0.155905000 0.833753870 0.832830520 0.155662760 0.583712510 0.582284050 0.155923790 0.584239190 0.332011410 0.155474100 0.333530410 0.583114180 0.155677470 0.833937680 0.332409890 0.155737080 0.333300460 0.832741470 0.155861260 0.083208840 0.082985240 0.155697880 0.082949860 0.833149580 0.155557240 0.833595850 0.082701190 0.156029230 0.419503670 0.415136890 0.233311670 0.419103600 0.163202480 0.234644460 0.167420940 0.414651310 0.236755930 0.667778030 0.165083100 0.235274590 0.167392240 0.667238170 0.234484190 0.917209930 0.915646760 0.234979400 0.915539440 0.666953570 0.234783760 0.667547720 0.915200070 0.234904960 0.167603640 0.163270700 0.234785240 0.915362770 0.415541260 0.234864800 0.917178180 0.165214780 0.235023370 0.667521100 0.415317590 0.235084750 0.417662260 0.914649340 0.234953220 0.417596120 0.665406570 0.235427620 0.167402100 0.915217970 0.234854820 0.666871960 0.665524570 0.235034090 0.480068480 0.352838210 0.329144620 0.399083430 0.514294840 0.316638920 0.250875010 0.433286590 0.322597710 0.085963900 0.516062650 0.320783630 0.389431260 0.439660370 0.332663620 0.166737160 0.425071410 0.314206180 0.533644630 0.468133800 0.405083710 0.286704030 0.595817850 0.427329210 0.407879660 0.463149440 0.417336720 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 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 = 0.985183 1.861727 13.205630 0.970586 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 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) 0.66630415 0.66659934 0.99928869 0.41645208 0.91644956 0.99927776 0.41644294 0.66660415 0.99928185 0.16637298 0.91657660 0.99914217 0.91636382 0.41647174 0.99936229 0.91625152 0.16647100 0.99916845 0.66643831 0.41646807 0.99916198 0.16633615 0.16653292 0.99935341 0.91625455 0.91677626 0.99917595 0.91628286 0.66667258 0.99932913 0.66640259 0.91656281 0.99917667 0.16636027 0.66665991 0.99930775 0.66664000 0.16642938 0.99916590 0.41652744 0.41649207 0.99931287 0.41653043 0.16643485 0.99934271 0.16637779 0.41652121 0.99927495 0.74987413 0.74953186 0.07854298 0.74990279 0.49990697 0.07851437 0.49986108 0.74972862 0.07871523 0.00048788 0.49934310 0.07902971 0.49963345 0.99974524 0.07853055 0.24931655 0.25035502 0.07896814 0.24997759 0.99985915 0.07847536 0.00043678 0.25033585 0.07880384 0.49979283 0.49997243 0.07844334 0.24991852 0.74983375 0.07846883 0.24945060 0.49947666 0.07881314 0.00017350 0.74899558 0.07859496 0.75016799 0.24954375 0.07850151 0.74985066 0.99997324 0.07849413 0.49901956 0.25007492 0.07859190 0.99970562 0.00004815 0.07842948 0.33228588 0.33295829 0.15630219 0.08388945 0.58203118 0.15650066 0.08423118 0.33341024 0.15693546 0.83336939 0.58272484 0.15597015 0.58376211 0.08289158 0.15572209 0.58377442 0.83273261 0.15583386 0.33363443 0.08232612 0.15590500 0.83375387 0.83283052 0.15566276 0.58371251 0.58228405 0.15592379 0.58423919 0.33201141 0.15547410 0.33353041 0.58311418 0.15567747 0.83393768 0.33240989 0.15573708 0.33330046 0.83274147 0.15586126 0.08320884 0.08298524 0.15569788 0.08294986 0.83314958 0.15555724 0.83359585 0.08270119 0.15602923 0.41950367 0.41513689 0.23331167 0.41910360 0.16320248 0.23464446 0.16742094 0.41465131 0.23675593 0.66777803 0.16508310 0.23527459 0.16739224 0.66723817 0.23448419 0.91720993 0.91564676 0.23497940 0.91553944 0.66695357 0.23478376 0.66754772 0.91520007 0.23490496 0.16760364 0.16327070 0.23478524 0.91536277 0.41554126 0.23486480 0.91717818 0.16521478 0.23502337 0.66752110 0.41531759 0.23508475 0.41766226 0.91464934 0.23495322 0.41759612 0.66540657 0.23542762 0.16740210 0.91521797 0.23485482 0.66687196 0.66552457 0.23503409 0.48006848 0.35283821 0.32914462 0.39908343 0.51429484 0.31663892 0.25087501 0.43328659 0.32259771 0.08596390 0.51606265 0.32078363 0.38943126 0.43966037 0.33266362 0.16673716 0.42507141 0.31420618 0.53364463 0.46813380 0.40508371 0.28670403 0.59581785 0.42732921 0.40787966 0.46314944 0.41733672 position of ions in cartesian coordinates (Angst): 11.08250752 6.40037823 29.03174485 9.69745481 8.79932437 29.03142731 8.31234795 6.40042442 29.03154613 6.92555709 8.80054415 29.02748809 12.46832423 3.99876883 29.03388311 11.08121258 1.59837747 29.02825159 9.69740476 3.99873359 29.02806362 2.76731916 1.59897199 29.03362512 15.24052583 8.80246119 29.02846948 13.85440247 6.40108145 29.03291973 12.46925890 8.80041174 29.02849040 5.54001551 6.40095980 29.03229859 8.31356391 1.59797785 29.02817750 6.92680099 3.99896402 29.03244734 5.54065446 1.59803037 29.03331426 4.15357839 3.99924381 29.03134567 12.46877180 7.19665789 2.28186287 11.08530647 4.79987527 2.28103168 9.69799286 7.19854709 2.28686714 2.77349256 4.79446126 2.29600355 11.08142377 9.59909092 2.28150175 4.15197817 2.40379299 2.29421479 8.31414568 9.60018463 2.27989834 1.39256679 2.40360893 2.28944148 8.31272524 4.80050379 2.27896808 6.92748749 7.19955650 2.27970863 5.53445771 4.79574364 2.28971167 4.15394309 7.19150878 2.28337301 9.70037073 2.39600355 2.28065806 13.85682084 9.60128007 2.28044366 6.91885773 2.40110360 2.28328411 11.08390310 0.00046231 2.27856542 5.52975792 3.19691134 4.54095533 4.15653465 5.58839392 4.54672136 2.78210564 3.20125076 4.55935335 12.46978903 5.59505412 4.53130876 6.93161743 0.79588657 4.52410202 11.08846013 7.99551297 4.52734921 4.15534227 0.79045729 4.52941600 13.86050004 7.99645306 4.52237834 9.69942468 5.59082186 4.52996189 8.31789007 3.18781984 4.51689732 6.93028255 5.59879238 4.52280570 11.08848120 3.19164586 4.52453752 8.31152951 7.99559804 4.52814525 1.38255261 0.79678585 4.52339866 5.53817980 7.99951653 4.51931273 9.70044369 0.79405854 4.53302518 6.95228579 3.98595221 6.77826632 5.55126446 1.56699465 6.81698708 4.15477799 3.98128990 6.87833038 8.31871810 1.58505149 6.83529388 5.55466242 6.40651198 6.81233085 15.24485670 8.79161625 6.82671790 13.84771790 6.40377939 6.82103409 12.47440056 8.78732734 6.82455524 2.76328774 1.56764967 6.82107708 12.45206762 3.98983479 6.82338849 11.08452257 1.58631582 6.82799533 9.70303192 3.98768721 6.82977857 9.70089252 8.78203949 6.82595731 8.31849441 6.38892581 6.83973977 6.92943534 8.78749921 6.82309855 11.08284484 6.39005879 6.82830677 7.27841216 3.38778913 9.56244449 7.27556576 4.93802094 9.19912376 5.18332866 4.16021723 9.37224097 3.81384063 4.95499463 9.31953758 6.75482067 4.22141531 9.66467992 4.20496030 4.08133888 9.12844680 8.51154091 4.49480401 11.76865808 6.48154532 5.72076714 12.41494347 7.08956672 4.44694649 12.12463755 -------------------------------------------------------------------------------------------------------- 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 4758 (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 : 9008 total energy-change (2. order) : 0.4214244E+04 (-0.2538008E+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 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14401.322328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871116 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399830.08310077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48179629 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00080841 eigenvalues EBANDS = 2459.26260625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4214.24401826 eV energy without entropy = 4214.24320985 energy(sigma->0) = 4214.24374879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4320292E+04 (-0.3922220E+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 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14401.322328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871116 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399830.08310077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48179629 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00320933 eigenvalues EBANDS = -1861.02574454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.04835027 eV energy without entropy = -106.04514094 energy(sigma->0) = -106.04728049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3213548E+03 (-0.3003792E+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 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14401.322328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871116 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399830.08310077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48179629 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01430609 eigenvalues EBANDS = -2182.39810067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.40319097 eV energy without entropy = -427.41749707 energy(sigma->0) = -427.40795967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8449251E+01 (-0.8354090E+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 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14401.322328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871116 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399830.08310077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48179629 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01495717 eigenvalues EBANDS = -2190.84800270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.85244192 eV energy without entropy = -435.86739910 energy(sigma->0) = -435.85742765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2811165E+00 (-0.2804484E+00) number of electron 674.0000013 magnetization 69.8784747 augmentation part 188.3616505 magnetization 53.6213974 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14401.322328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99691E+01 rms(broyden)= 0.99687E+01 rms(prec ) = 0.10044E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871116 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399830.08310077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48179629 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01498360 eigenvalues EBANDS = -2191.12914567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.13355847 eV energy without entropy = -436.14854207 energy(sigma->0) = -436.13855300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4951263E+02 (-0.1093683E+02) number of electron 674.0000014 magnetization 67.0407199 augmentation part 199.4308111 magnetization 49.5794887 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.706391 electrons x Angstroem Tr[quadrupol] -14386.864551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014598 eV added-field ion interaction 14.863179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71355E+01 rms(broyden)= 0.71349E+01 rms(prec ) = 0.75356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.50076841 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -398969.90987281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54873549 PAW double counting = 52081.54106615 -50373.51904984 entropy T*S EENTRO = -0.00064535 eigenvalues EBANDS = -2931.86320152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.62092626 eV energy without entropy = -386.62028091 energy(sigma->0) = -386.62071114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.3048873E+03 (-0.3189674E+02) number of electron 674.0000013 magnetization 65.3802190 augmentation part 184.1095178 magnetization 46.4756862 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -5.580783 electrons x Angstroem Tr[quadrupol] -14410.215285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.911158 eV added-field ion interaction -134.076290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13155E+02 rms(broyden)= 0.13155E+02 rms(prec ) = 0.17340E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.1228 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1218.66474011 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399927.72460799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.90147510 PAW double counting = 56274.76433954 -54601.90780144 entropy T*S EENTRO = -0.01234624 eigenvalues EBANDS = -2083.27529320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -691.50822090 eV energy without entropy = -691.49587467 energy(sigma->0) = -691.50410549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) : 0.1768681E+03 (-0.1187159E+02) number of electron 674.0000014 magnetization 62.6619905 augmentation part 196.6285007 magnetization 49.8017739 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 3.269190 electrons x Angstroem Tr[quadrupol] -14407.598812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.312668 eV added-field ion interaction 98.049155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92290E+01 rms(broyden)= 0.92287E+01 rms(prec ) = 0.10911E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 1.4894 0.3731 0.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.38867499 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399554.13932832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.37562983 PAW double counting = 58352.04766625 -56704.82965616 entropy T*S EENTRO = -0.02595820 eigenvalues EBANDS = -2487.53839637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -514.64009476 eV energy without entropy = -514.61413657 energy(sigma->0) = -514.63144203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) : 0.1247024E+03 (-0.6887063E+01) number of electron 674.0000014 magnetization 60.4374797 augmentation part 202.3624088 magnetization 47.8671426 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.810915 electrons x Angstroem Tr[quadrupol] -14383.332571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019238 eV added-field ion interaction 17.062477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45096E+01 rms(broyden)= 0.45094E+01 rms(prec ) = 0.54154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7308 1.8256 0.5617 0.4085 0.1274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.69542708 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -398891.10698768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.47838879 PAW double counting = 61099.70735533 -59482.46422784 entropy T*S EENTRO = -0.00541834 eigenvalues EBANDS = -2919.32349313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.93768256 eV energy without entropy = -389.93226422 energy(sigma->0) = -389.93587645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.4712731E+01 (-0.4045606E+01) number of electron 674.0000014 magnetization 58.8403224 augmentation part 200.7842494 magnetization 43.9742987 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.273204 electrons x Angstroem Tr[quadrupol] -14394.684094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047424 eV added-field ion interaction -41.984542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46492E+01 rms(broyden)= 0.46486E+01 rms(prec ) = 0.63375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 1.9983 0.6713 0.1317 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.62022181 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399235.57076357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.45100691 PAW double counting = 61634.80176454 -60011.60883743 entropy T*S EENTRO = -0.00859305 eigenvalues EBANDS = -2528.41648624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.65041382 eV energy without entropy = -394.64182077 energy(sigma->0) = -394.64754947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.1474630E+01 (-0.2164018E+01) number of electron 674.0000015 magnetization 56.9397546 augmentation part 200.4199491 magnetization 41.6071837 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.626701 electrons x Angstroem Tr[quadrupol] -14405.655819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011490 eV added-field ion interaction 22.535628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47423E+01 rms(broyden)= 0.47418E+01 rms(prec ) = 0.64065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6956 2.2915 0.7601 0.4029 0.4029 0.1385 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.17632522 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399455.92728941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.69179089 PAW double counting = 62108.52292343 -60486.54439373 entropy T*S EENTRO = 0.02068458 eigenvalues EBANDS = -2372.19709805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.17578386 eV energy without entropy = -393.19646844 energy(sigma->0) = -393.18267872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9940 total energy-change (2. order) : 0.1542309E+02 (-0.7638714E+00) number of electron 674.0000014 magnetization 56.2288006 augmentation part 200.6153968 magnetization 42.0174845 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.010147 electrons x Angstroem Tr[quadrupol] -14397.847060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029852 eV added-field ion interaction 27.282310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29056E+01 rms(broyden)= 0.29055E+01 rms(prec ) = 0.35344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 2.0119 0.7364 0.7364 0.3302 0.3302 0.1357 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.90464601 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399322.50605818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.86204172 PAW double counting = 62868.24469009 -61255.32002748 entropy T*S EENTRO = 0.00563064 eigenvalues EBANDS = -2484.02488793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.75269191 eV energy without entropy = -377.75832254 energy(sigma->0) = -377.75456879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9988 total energy-change (2. order) : 0.2802928E+01 (-0.2395723E+00) number of electron 674.0000014 magnetization 55.6032089 augmentation part 200.9356117 magnetization 39.7421563 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.939909 electrons x Angstroem Tr[quadrupol] -14395.977823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025845 eV added-field ion interaction 19.776642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21778E+01 rms(broyden)= 0.21778E+01 rms(prec ) = 0.27825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5905 1.9972 0.6976 0.6976 0.3548 0.3548 0.3040 0.1370 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.40298437 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399274.59603448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30197954 PAW double counting = 62241.56861947 -60622.52796966 entropy T*S EENTRO = -0.00479569 eigenvalues EBANDS = -2528.17582019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.94976341 eV energy without entropy = -374.94496773 energy(sigma->0) = -374.94816485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.2130543E+00 (-0.1244285E+00) number of electron 674.0000014 magnetization 54.3751202 augmentation part 200.9584805 magnetization 38.6919814 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.856628 electrons x Angstroem Tr[quadrupol] -14394.133294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021468 eV added-field ion interaction 28.247757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14210E+01 rms(broyden)= 0.14209E+01 rms(prec ) = 0.16543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5743 2.0353 0.6789 0.6789 0.4783 0.3552 0.3552 0.1364 0.1959 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.87847649 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399232.99391719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.19515230 PAW double counting = 62145.29145644 -60525.13193447 entropy T*S EENTRO = -0.01219636 eigenvalues EBANDS = -2577.47112820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.16281776 eV energy without entropy = -375.15062140 energy(sigma->0) = -375.15875231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.3223962E+01 (-0.1029459E+00) number of electron 674.0000014 magnetization 52.1179513 augmentation part 201.0277355 magnetization 36.1699034 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.786079 electrons x Angstroem Tr[quadrupol] -14391.363197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018077 eV added-field ion interaction 21.230615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11652E+01 rms(broyden)= 0.11651E+01 rms(prec ) = 0.12749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6090 2.0282 0.7239 0.7239 0.6937 0.6937 0.3447 0.3447 0.1365 0.1913 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.86472505 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399188.57872881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12895221 PAW double counting = 62247.75607771 -60628.75589116 entropy T*S EENTRO = -0.00509595 eigenvalues EBANDS = -2613.87809205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.38677978 eV energy without entropy = -378.38168383 energy(sigma->0) = -378.38508113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.6132116E+01 (-0.1310342E+00) number of electron 674.0000014 magnetization 50.1099716 augmentation part 200.7992580 magnetization 35.2030408 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.736285 electrons x Angstroem Tr[quadrupol] -14391.479016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015860 eV added-field ion interaction 19.885785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16832E+01 rms(broyden)= 0.16832E+01 rms(prec ) = 0.20873E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6240 1.7181 1.2586 0.7459 0.7459 0.8477 0.3359 0.3359 0.3417 0.1365 0.1864 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.52211309 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399217.91682690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16287912 PAW double counting = 62297.21566768 -60678.33057685 entropy T*S EENTRO = -0.01869665 eigenvalues EBANDS = -2586.23472861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.51889590 eV energy without entropy = -384.50019925 energy(sigma->0) = -384.51266368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.2434052E+01 (-0.1020149E+00) number of electron 674.0000014 magnetization 48.2075410 augmentation part 200.4394300 magnetization 32.9049790 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.498869 electrons x Angstroem Tr[quadrupol] -14394.077314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007281 eV added-field ion interaction 11.985152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14758E+01 rms(broyden)= 0.14758E+01 rms(prec ) = 0.19150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6456 1.7321 1.7321 0.7390 0.7390 0.7395 0.6169 0.3404 0.3404 0.1365 0.2464 0.1923 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.63005842 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399298.57655029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.06643715 PAW double counting = 62161.59861519 -60540.43440680 entropy T*S EENTRO = -0.00809509 eigenvalues EBANDS = -2501.31028000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.95294820 eV energy without entropy = -386.94485311 energy(sigma->0) = -386.95024984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10703 total energy-change (2. order) :-0.2229530E+01 (-0.8152996E-01) number of electron 674.0000014 magnetization 44.8833080 augmentation part 200.2182895 magnetization 29.6655014 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.370038 electrons x Angstroem Tr[quadrupol] -14396.640353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004006 eV added-field ion interaction 8.890023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10972E+01 rms(broyden)= 0.10972E+01 rms(prec ) = 0.14040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 1.9593 1.9593 0.9692 0.7225 0.7225 0.6662 0.3451 0.3451 0.3264 0.1365 0.2389 0.1952 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.53820519 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399363.09669020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.15788184 PAW double counting = 62145.89856019 -60524.15387098 entropy T*S EENTRO = -0.01163484 eigenvalues EBANDS = -2434.59620233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18247790 eV energy without entropy = -389.17084306 energy(sigma->0) = -389.17859962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11583 total energy-change (2. order) :-0.4539574E+01 (-0.1507723E+00) number of electron 674.0000014 magnetization 42.1085773 augmentation part 200.1548689 magnetization 27.9489344 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.295243 electrons x Angstroem Tr[quadrupol] -14399.722991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002550 eV added-field ion interaction 15.021141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64928E+00 rms(broyden)= 0.64924E+00 rms(prec ) = 0.72056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6942 2.1235 2.1235 1.0660 0.7292 0.7292 0.6968 0.4566 0.3465 0.3465 0.3523 0.1365 0.2300 0.1969 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.67077820 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399418.52216462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.58541415 PAW double counting = 62135.70884578 -60514.29049023 entropy T*S EENTRO = -0.01617421 eigenvalues EBANDS = -2385.93953406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.72205177 eV energy without entropy = -393.70587756 energy(sigma->0) = -393.71666037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) :-0.3551943E+01 (-0.8392208E-01) number of electron 674.0000014 magnetization 39.7848363 augmentation part 200.3078968 magnetization 26.7010099 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.325541 electrons x Angstroem Tr[quadrupol] -14400.138348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003100 eV added-field ion interaction 19.476521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60195E+00 rms(broyden)= 0.60194E+00 rms(prec ) = 0.63972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 2.1777 2.1777 1.0272 0.7621 0.7621 0.8385 0.4431 0.4431 0.3422 0.3422 0.3001 0.1365 0.2319 0.1957 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.12560841 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399409.49277518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.02472297 PAW double counting = 62104.22142398 -60483.42227056 entropy T*S EENTRO = -0.02224871 eigenvalues EBANDS = -2399.78972888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.27399474 eV energy without entropy = -397.25174604 energy(sigma->0) = -397.26657851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11129 total energy-change (2. order) :-0.2128668E+01 (-0.6402111E-01) number of electron 674.0000014 magnetization 37.2672376 augmentation part 200.4007341 magnetization 25.1628615 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.339559 electrons x Angstroem Tr[quadrupol] -14400.067867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003373 eV added-field ion interaction 20.315186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60807E+00 rms(broyden)= 0.60807E+00 rms(prec ) = 0.66006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7021 2.2545 2.2545 0.9454 0.9454 0.8183 0.8183 0.5844 0.5844 0.3433 0.3433 0.3363 0.1365 0.2579 0.2301 0.1854 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.96400087 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399397.44218360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74529327 PAW double counting = 62059.34490996 -60438.64726304 entropy T*S EENTRO = -0.02273608 eigenvalues EBANDS = -2413.42595774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.40266315 eV energy without entropy = -399.37992707 energy(sigma->0) = -399.39508446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.2377155E+01 (-0.6488071E-01) number of electron 674.0000014 magnetization 32.6757751 augmentation part 200.4070037 magnetization 21.6539006 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.329233 electrons x Angstroem Tr[quadrupol] -14400.103277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003171 eV added-field ion interaction 18.715104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66615E+00 rms(broyden)= 0.66614E+00 rms(prec ) = 0.75103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7427 2.6714 2.3591 1.1225 1.1225 0.7444 0.7444 0.7571 0.7571 0.3445 0.3445 0.4001 0.3034 0.1365 0.2339 0.1848 0.1967 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.36412084 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399393.59278365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.21400673 PAW double counting = 62003.95005320 -60382.96790563 entropy T*S EENTRO = -0.01696134 eigenvalues EBANDS = -2416.81162175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.77981838 eV energy without entropy = -401.76285704 energy(sigma->0) = -401.77416460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12439 total energy-change (2. order) :-0.3497179E+01 (-0.1517212E+00) number of electron 674.0000014 magnetization 27.0919232 augmentation part 200.3093288 magnetization 17.5639986 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.258853 electrons x Angstroem Tr[quadrupol] -14400.595577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001960 eV added-field ion interaction 12.397391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74230E+00 rms(broyden)= 0.74229E+00 rms(prec ) = 0.90048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8641 4.8206 2.1733 1.3675 1.3675 0.7462 0.7462 0.7309 0.6455 0.6455 0.3445 0.3445 0.3725 0.3031 0.1365 0.2303 0.1853 0.1954 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.04761832 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399401.61814520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.00022969 PAW double counting = 61901.67868621 -60279.96883535 entropy T*S EENTRO = -0.01009852 eigenvalues EBANDS = -2404.48772574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.27699738 eV energy without entropy = -405.26689886 energy(sigma->0) = -405.27363120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12881 total energy-change (2. order) :-0.2981873E+01 (-0.1748801E+00) number of electron 674.0000014 magnetization 21.9696484 augmentation part 200.1434164 magnetization 14.8182551 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.134590 electrons x Angstroem Tr[quadrupol] -14402.703352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction 6.044454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71987E+00 rms(broyden)= 0.71985E+00 rms(prec ) = 0.84547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 6.6035 2.2136 1.4674 1.4674 0.7601 0.7601 0.7612 0.6664 0.6664 0.3444 0.3444 0.4043 0.3230 0.1365 0.2594 0.2307 0.1851 0.1953 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.69611177 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399435.72509868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.88255806 PAW double counting = 61814.17991822 -60192.14806636 entropy T*S EENTRO = -0.02126936 eigenvalues EBANDS = -2365.20429769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.25887084 eV energy without entropy = -408.23760147 energy(sigma->0) = -408.25178105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12162 total energy-change (2. order) :-0.2368403E+01 (-0.1021075E+00) number of electron 674.0000014 magnetization 20.9526347 augmentation part 200.0212055 magnetization 16.1901548 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.054228 electrons x Angstroem Tr[quadrupol] -14405.218428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -2.111784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62733E+00 rms(broyden)= 0.62731E+00 rms(prec ) = 0.69243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 6.8128 2.2358 1.4928 1.4928 0.7619 0.7619 0.7323 0.7323 0.6247 0.3444 0.3444 0.4014 0.3243 0.1365 0.2494 0.2307 0.1950 0.1845 0.1906 0.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54031782 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399475.06660705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83729052 PAW double counting = 61722.61317493 -60100.21069726 entropy T*S EENTRO = -0.02343711 eigenvalues EBANDS = -2318.39858884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62727377 eV energy without entropy = -410.60383666 energy(sigma->0) = -410.61946140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.9069040E+00 (-0.5721229E-02) number of electron 674.0000014 magnetization 20.4386888 augmentation part 199.9894141 magnetization 16.1558462 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.113415 electrons x Angstroem Tr[quadrupol] -14405.870206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction -4.078319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60942E+00 rms(broyden)= 0.60942E+00 rms(prec ) = 0.66934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 6.9189 2.2459 1.5009 1.5009 0.7622 0.7622 0.7279 0.7279 0.6391 0.3444 0.3444 0.3938 0.3189 0.1365 0.2466 0.2307 0.1955 0.1850 0.1906 0.2152 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57349223 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399485.24862595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.97607009 PAW double counting = 61705.82817097 -60083.33310370 entropy T*S EENTRO = -0.02062235 eigenvalues EBANDS = -2306.39083225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53417774 eV energy without entropy = -411.51355540 energy(sigma->0) = -411.52730363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) :-0.2289480E+00 (-0.2207750E-02) number of electron 674.0000014 magnetization 18.6241132 augmentation part 199.9847479 magnetization 14.5794375 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.135652 electrons x Angstroem Tr[quadrupol] -14406.169658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction -4.473193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60710E+00 rms(broyden)= 0.60710E+00 rms(prec ) = 0.66349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8887 7.1189 2.2584 1.5131 1.5131 0.7619 0.7619 0.7105 0.7105 0.6792 0.3897 0.3897 0.3444 0.3444 0.3925 0.3165 0.1365 0.2498 0.2306 0.1955 0.1849 0.1908 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17845621 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399488.82288638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.76407840 PAW double counting = 61696.23184903 -60073.69614694 entropy T*S EENTRO = -0.01893389 eigenvalues EBANDS = -2302.48081538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76312573 eV energy without entropy = -411.74419184 energy(sigma->0) = -411.75681443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11712 total energy-change (2. order) :-0.7166186E+00 (-0.6767536E-02) number of electron 674.0000014 magnetization 15.9275164 augmentation part 199.9707273 magnetization 12.6626935 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.192410 electrons x Angstroem Tr[quadrupol] -14407.041029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001083 eV added-field ion interaction -6.344815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58166E+00 rms(broyden)= 0.58166E+00 rms(prec ) = 0.61985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 7.4522 2.2569 1.5343 1.5343 0.7558 0.7558 0.7567 0.7567 0.7122 0.7122 0.6609 0.3444 0.3444 0.4158 0.3343 0.1365 0.2760 0.2415 0.2316 0.1961 0.1854 0.1913 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30628984 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399499.26001608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08610782 PAW double counting = 61665.96220440 -60043.32359862 entropy T*S EENTRO = -0.01163242 eigenvalues EBANDS = -2290.32037250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47974434 eV energy without entropy = -412.46811191 energy(sigma->0) = -412.47586686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12260 total energy-change (2. order) :-0.1008848E+01 (-0.1029154E-01) number of electron 674.0000014 magnetization 10.8155676 augmentation part 199.9553014 magnetization 8.4525683 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.269816 electrons x Angstroem Tr[quadrupol] -14408.214710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002130 eV added-field ion interaction -7.287264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54005E+00 rms(broyden)= 0.54005E+00 rms(prec ) = 0.57297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 9.0371 2.1094 1.6898 1.6898 1.4189 1.4189 0.7631 0.7631 0.7145 0.7145 0.5661 0.5661 0.4686 0.3444 0.3444 0.3519 0.3093 0.1365 0.2465 0.2308 0.1958 0.1852 0.1909 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.36279376 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399511.48906709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13452667 PAW double counting = 61637.70534312 -60015.00353024 entropy T*S EENTRO = 0.00232048 eigenvalues EBANDS = -2277.28225186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48859194 eV energy without entropy = -413.49091241 energy(sigma->0) = -413.48936543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13283 total energy-change (2. order) :-0.8896878E+00 (-0.1715909E-01) number of electron 674.0000014 magnetization 6.1896401 augmentation part 199.9448573 magnetization 4.5601073 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.403362 electrons x Angstroem Tr[quadrupol] -14409.976213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004760 eV added-field ion interaction -8.487142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44621E+00 rms(broyden)= 0.44620E+00 rms(prec ) = 0.50684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 12.7620 2.3026 2.3026 1.8540 1.1127 1.1127 0.7660 0.7660 0.7812 0.7812 0.7619 0.5656 0.5656 0.3444 0.3444 0.3681 0.1365 0.3048 0.2846 0.2455 0.2308 0.1958 0.1852 0.1909 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.16028617 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399525.60744429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27808165 PAW double counting = 61631.32702921 -60008.83765984 entropy T*S EENTRO = 0.01234526 eigenvalues EBANDS = -2261.79219117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37827978 eV energy without entropy = -414.39062504 energy(sigma->0) = -414.38239487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12929 total energy-change (2. order) :-0.4173551E+00 (-0.1125576E-01) number of electron 674.0000014 magnetization 4.7753027 augmentation part 199.9787321 magnetization 3.9764856 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.514398 electrons x Angstroem Tr[quadrupol] -14411.890552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007741 eV added-field ion interaction -10.823460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33988E+00 rms(broyden)= 0.33987E+00 rms(prec ) = 0.36546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2209 14.5628 2.2825 2.2825 1.8696 1.1137 1.1137 0.7682 0.7682 0.8953 0.8953 0.6352 0.5835 0.5835 0.3444 0.3444 0.4328 0.3575 0.1365 0.3056 0.2596 0.2416 0.2309 0.1852 0.1958 0.1909 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.82098677 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399537.32108651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67170108 PAW double counting = 61647.38069601 -60025.47781962 entropy T*S EENTRO = 0.00500574 eigenvalues EBANDS = -2246.95639161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79563492 eV energy without entropy = -414.80064066 energy(sigma->0) = -414.79730350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.4679770E+00 (-0.5335420E-02) number of electron 674.0000014 magnetization 2.7349803 augmentation part 199.9919318 magnetization 2.1832475 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.557415 electrons x Angstroem Tr[quadrupol] -14412.452131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009090 eV added-field ion interaction -11.728567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33340E+00 rms(broyden)= 0.33339E+00 rms(prec ) = 0.36732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 17.0396 2.2487 2.2487 1.9323 1.2463 1.2463 0.9979 0.9979 0.7679 0.7679 0.6601 0.6601 0.5445 0.5445 0.3444 0.3444 0.3679 0.1365 0.3055 0.2866 0.2434 0.2308 0.1959 0.1907 0.1851 0.1858 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.91453113 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399537.11487961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11506554 PAW double counting = 61639.00023815 -60017.17160848 entropy T*S EENTRO = 0.00650419 eigenvalues EBANDS = -2246.09473605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26361191 eV energy without entropy = -415.27011610 energy(sigma->0) = -415.26577998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12017 total energy-change (2. order) :-0.3484394E+00 (-0.6811291E-02) number of electron 674.0000014 magnetization 1.9098997 augmentation part 199.9940173 magnetization 1.7246375 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.626405 electrons x Angstroem Tr[quadrupol] -14412.463803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011479 eV added-field ion interaction -33.738742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34327E+00 rms(broyden)= 0.34327E+00 rms(prec ) = 0.41351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 18.4102 2.2919 2.2919 1.9620 1.3652 1.3652 1.0147 1.0147 0.7669 0.7669 0.6819 0.6819 0.5651 0.5651 0.3444 0.3444 0.4228 0.3551 0.3094 0.1365 0.2807 0.2436 0.2308 0.1958 0.1852 0.1909 0.1636 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.90196609 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399538.42006820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67743530 PAW double counting = 61627.08322894 -60005.23465425 entropy T*S EENTRO = 0.00582111 eigenvalues EBANDS = -2222.70705354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61205134 eV energy without entropy = -415.61787245 energy(sigma->0) = -415.61399171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.8025526E-01 (-0.3891631E-02) number of electron 674.0000014 magnetization 1.9334073 augmentation part 199.9916059 magnetization 1.8883735 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.637058 electrons x Angstroem Tr[quadrupol] -14411.784431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011873 eV added-field ion interaction -45.716934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30990E+00 rms(broyden)= 0.30990E+00 rms(prec ) = 0.37477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 19.6916 2.3379 2.3379 1.8970 1.4816 1.4816 1.0612 1.0612 0.7676 0.7676 0.7919 0.7919 0.6362 0.5524 0.5524 0.3444 0.3444 0.3701 0.1365 0.3205 0.3037 0.2588 0.2421 0.2309 0.1958 0.1852 0.1909 0.1632 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.92338074 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399529.76101487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50692673 PAW double counting = 61635.78416716 -60013.95966278 entropy T*S EENTRO = 0.00483699 eigenvalues EBANDS = -2219.27221380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69230661 eV energy without entropy = -415.69714359 energy(sigma->0) = -415.69391893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11094 total energy-change (2. order) :-0.4616531E+00 (-0.3600022E-02) number of electron 674.0000014 magnetization 2.0008068 augmentation part 200.0086612 magnetization 1.8955946 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.636671 electrons x Angstroem Tr[quadrupol] -14411.752245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011859 eV added-field ion interaction -30.492478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23128E+00 rms(broyden)= 0.23128E+00 rms(prec ) = 0.26297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 20.7935 2.3405 2.3405 1.6975 1.6180 1.6180 1.1694 1.1694 0.7681 0.7681 0.8198 0.8198 0.6469 0.5512 0.5512 0.3444 0.3444 0.4023 0.3731 0.1365 0.3044 0.2879 0.2306 0.2432 0.2432 0.1958 0.1852 0.1909 0.1631 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.14785132 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399508.27888875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90315264 PAW double counting = 61660.58722338 -60038.93273538 entropy T*S EENTRO = 0.00616304 eigenvalues EBANDS = -2255.66799919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15395972 eV energy without entropy = -416.16012276 energy(sigma->0) = -416.15601407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.5635783E+00 (-0.2320825E-02) number of electron 674.0000014 magnetization 2.0631340 augmentation part 200.0458201 magnetization 1.9090188 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.587654 electrons x Angstroem Tr[quadrupol] -14411.319937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010103 eV added-field ion interaction -21.131534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18970E+00 rms(broyden)= 0.18970E+00 rms(prec ) = 0.21590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 21.4486 2.3389 2.3389 1.9367 1.9367 1.4078 1.1661 1.1661 0.7682 0.7682 0.8331 0.8331 0.5919 0.5919 0.5988 0.4955 0.3444 0.3444 0.3738 0.3061 0.3061 0.1365 0.2627 0.2422 0.2308 0.1852 0.1909 0.1958 0.1973 0.1630 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.51055021 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399485.22658910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20632032 PAW double counting = 61677.37120409 -60055.88289829 entropy T*S EENTRO = 0.00343305 eigenvalues EBANDS = -2287.78083155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71753805 eV energy without entropy = -416.72097110 energy(sigma->0) = -416.71868240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10436 total energy-change (2. order) :-0.1987833E+00 (-0.1034004E-02) number of electron 674.0000014 magnetization 2.1995474 augmentation part 200.0678759 magnetization 2.0205381 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.540671 electrons x Angstroem Tr[quadrupol] -14410.922928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008552 eV added-field ion interaction -14.602580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17061E+00 rms(broyden)= 0.17061E+00 rms(prec ) = 0.20368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 21.8172 2.3235 2.3235 2.1059 2.1059 1.3632 1.1894 1.1894 0.7680 0.7680 0.8749 0.8749 0.6487 0.6487 0.5470 0.5470 0.3444 0.3444 0.3859 0.3478 0.3082 0.2856 0.1365 0.2459 0.2451 0.2308 0.1958 0.1852 0.1909 0.1629 0.1695 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.04105576 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399469.67902637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92933539 PAW double counting = 61687.34667141 -60065.95336931 entropy T*S EENTRO = 0.00415146 eigenvalues EBANDS = -2309.68641288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91632132 eV energy without entropy = -416.92047279 energy(sigma->0) = -416.91770514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10694 total energy-change (2. order) :-0.9112745E-01 (-0.9024000E-03) number of electron 674.0000014 magnetization 2.1494645 augmentation part 200.0864761 magnetization 1.9172689 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.471285 electrons x Angstroem Tr[quadrupol] -14409.551318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006498 eV added-field ion interaction -23.977692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15929E+00 rms(broyden)= 0.15929E+00 rms(prec ) = 0.20079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 22.1523 2.2556 2.2556 2.1808 2.1808 1.3944 1.2386 1.2386 0.9373 0.9373 0.7674 0.7674 0.7077 0.7077 0.5154 0.5154 0.5225 0.3444 0.3444 0.3702 0.1365 0.3244 0.3023 0.2857 0.2308 0.2452 0.2426 0.1958 0.1852 0.1909 0.1672 0.1627 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.66799813 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399447.97383971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75219179 PAW double counting = 61699.26729690 -60077.95238596 entropy T*S EENTRO = 0.00277272 eigenvalues EBANDS = -2321.85275586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00744877 eV energy without entropy = -417.01022149 energy(sigma->0) = -417.00837301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.2633000E-01 (-0.6835648E-03) number of electron 674.0000014 magnetization 1.6290765 augmentation part 200.1016102 magnetization 1.3888461 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.411918 electrons x Angstroem Tr[quadrupol] -14408.517603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004964 eV added-field ion interaction -25.873287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14721E+00 rms(broyden)= 0.14721E+00 rms(prec ) = 0.18859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 22.6187 2.4855 2.4855 2.0257 2.0257 1.4946 1.2477 1.2477 0.9836 0.9836 0.7670 0.7670 0.7802 0.7802 0.5433 0.5433 0.5254 0.4561 0.3444 0.3444 0.3727 0.3172 0.3077 0.1365 0.2737 0.2308 0.2419 0.2419 0.1958 0.1852 0.1909 0.1673 0.1627 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.77393629 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399426.38749989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64353577 PAW double counting = 61707.08989103 -60085.81600515 entropy T*S EENTRO = 0.00241745 eigenvalues EBANDS = -2341.42132749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03377878 eV energy without entropy = -417.03619623 energy(sigma->0) = -417.03458459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.3841145E-01 (-0.7874051E-03) number of electron 674.0000014 magnetization 1.2726927 augmentation part 200.1254735 magnetization 1.1170583 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.364509 electrons x Angstroem Tr[quadrupol] -14407.532984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003887 eV added-field ion interaction -22.895437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11221E+00 rms(broyden)= 0.11220E+00 rms(prec ) = 0.13933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 22.7652 2.5752 2.5752 2.0490 2.0490 1.6500 1.2753 1.2753 0.9962 0.9962 0.7673 0.7673 0.8404 0.8404 0.5884 0.5884 0.5378 0.5378 0.3444 0.3444 0.3796 0.3530 0.1365 0.3036 0.2986 0.2669 0.2308 0.2419 0.2419 0.1958 0.1852 0.1909 0.1672 0.1627 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.75286351 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399398.56685563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48459271 PAW double counting = 61710.15117089 -60088.90660935 entropy T*S EENTRO = 0.00189948 eigenvalues EBANDS = -2372.07052506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07219023 eV energy without entropy = -417.07408970 energy(sigma->0) = -417.07282339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.1314853E+00 (-0.6777257E-03) number of electron 674.0000014 magnetization 1.1027819 augmentation part 200.1428770 magnetization 0.9959653 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.314672 electrons x Angstroem Tr[quadrupol] -14406.550525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002897 eV added-field ion interaction -19.765068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86474E-01 rms(broyden)= 0.86473E-01 rms(prec ) = 0.10085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 22.8184 2.6464 2.6464 2.0696 2.0696 1.6859 1.2947 1.2947 1.0411 1.0411 0.7676 0.7676 0.8425 0.8425 0.6076 0.6076 0.5394 0.5394 0.3444 0.3444 0.4044 0.3669 0.3039 0.3039 0.1365 0.2716 0.2464 0.2464 0.2315 0.2286 0.1958 0.1852 0.1909 0.1672 0.1627 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.88422272 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399372.92823344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26256170 PAW double counting = 61712.83851616 -60091.59860123 entropy T*S EENTRO = 0.00120065 eigenvalues EBANDS = -2400.74461529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20367551 eV energy without entropy = -417.20487617 energy(sigma->0) = -417.20407573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.1034265E+00 (-0.3649233E-03) number of electron 674.0000014 magnetization 1.0680591 augmentation part 200.1530516 magnetization 0.9784655 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.272062 electrons x Angstroem Tr[quadrupol] -14405.825983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002165 eV added-field ion interaction -16.276959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67590E-01 rms(broyden)= 0.67589E-01 rms(prec ) = 0.77547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 22.8759 3.3985 2.3222 2.1185 2.1185 1.7417 1.3188 1.3188 1.1621 1.1621 0.7677 0.7677 0.8379 0.8379 0.7056 0.7056 0.5669 0.5498 0.5498 0.3444 0.3444 0.3774 0.3531 0.3091 0.3004 0.1365 0.2706 0.2308 0.2442 0.2401 0.1958 0.1852 0.1909 0.1671 0.1627 0.1642 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.37306285 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399353.75066115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10080332 PAW double counting = 61716.99040542 -60095.76219161 entropy T*S EENTRO = 0.00140027 eigenvalues EBANDS = -2423.34119437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30710206 eV energy without entropy = -417.30850233 energy(sigma->0) = -417.30756881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.8973685E-01 (-0.5374014E-03) number of electron 674.0000014 magnetization 0.9243413 augmentation part 200.1640294 magnetization 0.8149759 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.207433 electrons x Angstroem Tr[quadrupol] -14404.748697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001259 eV added-field ion interaction -11.791429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52378E-01 rms(broyden)= 0.52377E-01 rms(prec ) = 0.58154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 23.0855 4.1144 2.2046 2.2046 2.1133 1.8113 1.3157 1.3157 1.1971 1.1971 0.7675 0.7675 0.8566 0.8566 0.7863 0.7863 0.5973 0.5606 0.5606 0.3444 0.3444 0.4046 0.3608 0.1365 0.3356 0.2997 0.2997 0.2666 0.2308 0.2428 0.2408 0.1958 0.1852 0.1909 0.1627 0.1642 0.1673 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.85950028 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399327.96371784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95411092 PAW double counting = 61723.20453800 -60101.98769774 entropy T*S EENTRO = 0.00101807 eigenvalues EBANDS = -2453.54586381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39683890 eV energy without entropy = -417.39785698 energy(sigma->0) = -417.39717826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.5672437E-01 (-0.5545031E-03) number of electron 674.0000014 magnetization 0.7177832 augmentation part 200.1787143 magnetization 0.6077028 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.135419 electrons x Angstroem Tr[quadrupol] -14403.490943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction -6.889771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37281E-01 rms(broyden)= 0.37279E-01 rms(prec ) = 0.39356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 23.2977 4.5751 2.2322 2.2322 1.9656 1.9656 1.2931 1.2931 1.3274 1.0946 1.0946 0.7674 0.7674 0.9611 0.8230 0.8230 0.5916 0.5916 0.5670 0.5670 0.3444 0.3444 0.3720 0.3683 0.1365 0.3062 0.3062 0.2801 0.2623 0.2308 0.2440 0.2399 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.76187979 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399298.05668813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83409269 PAW double counting = 61728.76278363 -60107.56626583 entropy T*S EENTRO = 0.00107177 eigenvalues EBANDS = -2488.27171040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45356327 eV energy without entropy = -417.45463504 energy(sigma->0) = -417.45392053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.5739554E-01 (-0.3689156E-03) number of electron 674.0000014 magnetization 0.5217477 augmentation part 200.1926067 magnetization 0.4293693 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.084691 electrons x Angstroem Tr[quadrupol] -14402.494658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction -3.803470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32526E-01 rms(broyden)= 0.32524E-01 rms(prec ) = 0.34694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 23.3583 5.3295 2.1867 2.1867 2.1820 2.1820 1.8200 1.2458 1.2458 1.1577 1.1577 0.7675 0.7675 0.9467 0.8428 0.8428 0.6177 0.6177 0.5843 0.5843 0.3444 0.3444 0.4090 0.3681 0.3477 0.1365 0.3035 0.3035 0.2729 0.2545 0.2308 0.2438 0.2400 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84850771 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399275.47883248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73369663 PAW double counting = 61730.97674857 -60109.80487173 entropy T*S EENTRO = 0.00110299 eigenvalues EBANDS = -2513.86858372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51095881 eV energy without entropy = -417.51206180 energy(sigma->0) = -417.51132648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12078 total energy-change (2. order) :-0.4897491E-01 (-0.6409015E-03) number of electron 674.0000014 magnetization 0.4329429 augmentation part 200.2060382 magnetization 0.3469139 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.015229 electrons x Angstroem Tr[quadrupol] -14401.067815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.593048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41066E-01 rms(broyden)= 0.41064E-01 rms(prec ) = 0.49747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 23.3422 6.9695 2.7966 2.1969 2.1969 2.0673 2.0673 1.2636 1.2636 1.2294 0.7675 0.7675 0.8591 0.8591 0.9323 0.8752 0.8752 0.5912 0.5912 0.5724 0.5724 0.3444 0.3444 0.3824 0.3667 0.1365 0.3256 0.3071 0.2999 0.2701 0.2308 0.2479 0.2424 0.2409 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05913270 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399246.19715478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64722147 PAW double counting = 61737.13701394 -60116.02549000 entropy T*S EENTRO = 0.00106207 eigenvalues EBANDS = -2546.26299235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55993372 eV energy without entropy = -417.56099579 energy(sigma->0) = -417.56028774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.1063719E+00 (-0.3449345E-03) number of electron 674.0000014 magnetization 0.2216524 augmentation part 200.2065817 magnetization 0.1378432 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.023995 electrons x Angstroem Tr[quadrupol] -14400.224596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.862850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42069E-01 rms(broyden)= 0.42068E-01 rms(prec ) = 0.50691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 23.5953 8.6939 2.8728 2.2035 2.2035 2.1847 2.1847 1.2864 1.2864 1.2411 1.0257 1.0257 0.7675 0.7675 0.9719 0.8222 0.8222 0.6038 0.6038 0.5775 0.5775 0.3444 0.3444 0.4498 0.3703 0.3703 0.1365 0.3175 0.3016 0.3008 0.2691 0.2308 0.2463 0.2432 0.2403 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51502046 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399230.56998738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53374263 PAW double counting = 61743.60736859 -60122.55158931 entropy T*S EENTRO = 0.00087431 eigenvalues EBANDS = -2563.28300813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66630561 eV energy without entropy = -417.66717991 energy(sigma->0) = -417.66659704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.7121704E-01 (-0.2535504E-03) number of electron 674.0000014 magnetization -0.0369731 augmentation part 200.2032386 magnetization -0.0781365 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.035122 electrons x Angstroem Tr[quadrupol] -14399.919300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 2.415626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31399E-01 rms(broyden)= 0.31399E-01 rms(prec ) = 0.36156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 24.0462 9.6240 2.6918 2.6918 2.1903 2.1903 2.1202 1.2852 1.2852 1.1835 1.1835 1.1104 1.1104 0.7675 0.7675 0.8214 0.8214 0.6453 0.6453 0.5670 0.5670 0.5726 0.3444 0.3444 0.3911 0.3655 0.3527 0.1365 0.3045 0.3045 0.2943 0.2684 0.2308 0.2462 0.2414 0.2414 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06777801 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399225.41493900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46500317 PAW double counting = 61745.77393753 -60124.75263378 entropy T*S EENTRO = 0.00074562 eigenvalues EBANDS = -2569.95868741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73752265 eV energy without entropy = -417.73826827 energy(sigma->0) = -417.73777119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2064876E-01 (-0.1519490E-03) number of electron 674.0000014 magnetization -0.1423862 augmentation part 200.1997899 magnetization -0.1227391 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.015829 electrons x Angstroem Tr[quadrupol] -14399.988106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.324828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25898E-01 rms(broyden)= 0.25898E-01 rms(prec ) = 0.29990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 24.1616 9.9161 2.8196 2.8196 2.1938 2.1938 1.9952 1.3647 1.3647 1.2681 1.2681 1.1006 1.1006 0.7675 0.7675 0.8284 0.8284 0.6772 0.6772 0.5682 0.5682 0.5676 0.3444 0.3444 0.4335 0.3693 0.3693 0.1365 0.3161 0.3161 0.3002 0.2850 0.2683 0.2308 0.2455 0.2429 0.2405 0.1958 0.1852 0.1909 0.1627 0.1642 0.1671 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.97700810 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399228.08931683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45064636 PAW double counting = 61743.27658083 -60122.25441067 entropy T*S EENTRO = 0.00074812 eigenvalues EBANDS = -2566.20070053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75817140 eV energy without entropy = -417.75891953 energy(sigma->0) = -417.75842078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) :-0.1401197E-01 (-0.8863086E-04) number of electron 674.0000014 magnetization -0.1590298 augmentation part 200.1953521 magnetization -0.1116844 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.003363 electrons x Angstroem Tr[quadrupol] -14400.128194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.191156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19155E-01 rms(broyden)= 0.19154E-01 rms(prec ) = 0.21091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 24.1006 8.6051 3.0197 1.8799 1.8799 2.1192 1.5435 1.5435 1.1988 1.1988 0.8772 0.7011 0.7011 0.7685 0.7685 0.6737 0.6737 0.5553 0.5553 0.5315 0.3959 0.3681 0.3594 0.3337 0.1402 0.3142 0.2999 0.2903 0.1625 0.1639 0.1659 0.1679 0.1895 0.1903 0.2699 0.2604 0.2295 0.2416 0.2416 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84334329 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399232.09958308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44772988 PAW double counting = 61741.27006249 -60120.23546887 entropy T*S EENTRO = 0.00077251 eigenvalues EBANDS = -2561.08031281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77218337 eV energy without entropy = -417.77295588 energy(sigma->0) = -417.77244088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) : 0.1796638E-01 (-0.1379395E-03) number of electron 674.0000014 magnetization -0.0278819 augmentation part 200.1833368 magnetization 0.0301855 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.038281 electrons x Angstroem Tr[quadrupol] -14400.644198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.719221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11673E-01 rms(broyden)= 0.11671E-01 rms(prec ) = 0.12573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 23.8423 9.1976 3.0188 2.0771 2.0771 1.8767 1.8767 1.4706 1.1991 1.1991 0.9555 0.9555 0.7583 0.7583 0.7004 0.6724 0.6724 0.5803 0.5803 0.5325 0.4119 0.3817 0.3618 0.3618 0.1383 0.3259 0.1625 0.1639 0.1660 0.1679 0.1896 0.1902 0.3081 0.3007 0.2890 0.2703 0.2295 0.2545 0.2416 0.2416 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93292343 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399245.08470664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50155714 PAW double counting = 61734.57520517 -60113.47182627 entropy T*S EENTRO = 0.00099782 eigenvalues EBANDS = -2546.28964085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75421699 eV energy without entropy = -417.75521481 energy(sigma->0) = -417.75454960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.2163912E-01 (-0.6296538E-04) number of electron 674.0000014 magnetization 0.0175045 augmentation part 200.1785685 magnetization 0.0439441 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.048492 electrons x Angstroem Tr[quadrupol] -14400.701578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -1.888395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90333E-02 rms(broyden)= 0.90325E-02 rms(prec ) = 0.11551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 23.8368 9.7498 3.0172 2.1410 2.1410 1.8864 1.8864 1.4714 1.2235 1.2235 1.0214 1.0214 0.7944 0.7944 0.6576 0.6576 0.6759 0.6759 0.5275 0.5187 0.5187 0.1390 0.4051 0.3714 0.3714 0.1625 0.1639 0.1659 0.1679 0.1894 0.1903 0.3278 0.3084 0.3084 0.2924 0.2857 0.2683 0.2295 0.2503 0.2415 0.2415 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.76372378 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399247.25205799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49221105 PAW double counting = 61733.76315524 -60112.63540733 entropy T*S EENTRO = 0.00098923 eigenvalues EBANDS = -2543.98974331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77585611 eV energy without entropy = -417.77684534 energy(sigma->0) = -417.77618585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10670 total energy-change (2. order) :-0.2665538E-01 (-0.3321553E-04) number of electron 674.0000014 magnetization -0.0105640 augmentation part 200.1778978 magnetization -0.0002824 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.055580 electrons x Angstroem Tr[quadrupol] -14400.721018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -1.998613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79993E-02 rms(broyden)= 0.79990E-02 rms(prec ) = 0.11362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 23.9190 10.1960 3.0218 2.1673 2.1673 1.8830 1.8830 1.3701 1.2862 1.2862 1.0535 1.0535 0.7727 0.7727 0.7413 0.7413 0.6748 0.6748 0.5977 0.5977 0.5611 0.4474 0.1392 0.3925 0.3666 0.3666 0.1625 0.1639 0.1659 0.1679 0.1894 0.1903 0.3224 0.3128 0.3088 0.2869 0.2899 0.2696 0.2295 0.2496 0.2415 0.2415 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65348437 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399248.02401621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46777240 PAW double counting = 61732.75980362 -60111.62481683 entropy T*S EENTRO = 0.00100372 eigenvalues EBANDS = -2543.11701577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80251149 eV energy without entropy = -417.80351521 energy(sigma->0) = -417.80284606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9831 total energy-change (2. order) :-0.2330825E-01 (-0.1637677E-04) number of electron 674.0000014 magnetization -0.0244082 augmentation part 200.1796283 magnetization -0.0128479 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.060149 electrons x Angstroem Tr[quadrupol] -14400.726831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction -1.983434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70844E-02 rms(broyden)= 0.70842E-02 rms(prec ) = 0.10163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 23.8853 11.0149 3.0456 2.3799 2.3799 1.8776 1.8776 1.4698 1.4698 1.2805 1.2805 1.0107 1.0107 0.7550 0.7550 0.6628 0.6628 0.7315 0.6884 0.5547 0.5547 0.5227 0.4058 0.1388 0.3728 0.3728 0.3488 0.1625 0.1639 0.1660 0.1679 0.1894 0.1903 0.3211 0.3133 0.3019 0.2876 0.2744 0.2684 0.2296 0.2416 0.2416 0.2479 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66864781 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399247.99070209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44148049 PAW double counting = 61731.40311167 -60110.26828868 entropy T*S EENTRO = 0.00106039 eigenvalues EBANDS = -2543.16240255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82581974 eV energy without entropy = -417.82688013 energy(sigma->0) = -417.82617321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10497 total energy-change (2. order) :-0.1798701E-01 (-0.2422160E-04) number of electron 674.0000014 magnetization -0.0579034 augmentation part 200.1810465 magnetization -0.0478642 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.068391 electrons x Angstroem Tr[quadrupol] -14400.684626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -3.683600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52903E-02 rms(broyden)= 0.52901E-02 rms(prec ) = 0.72582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 19.9699 8.2028 2.4702 2.4702 2.1283 1.6752 1.6752 1.5172 1.5172 0.9302 0.9302 0.7963 0.7963 0.8031 0.8031 0.6282 0.6282 0.5515 0.5515 0.3987 0.3724 0.3724 0.3415 0.1630 0.1630 0.1674 0.1674 0.1984 0.1984 0.1901 0.2754 0.2754 0.3080 0.3033 0.2893 0.2678 0.2514 0.2414 0.2414 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96845069 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399248.91009399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42183927 PAW double counting = 61729.66635875 -60108.53007158 entropy T*S EENTRO = 0.00111064 eigenvalues EBANDS = -2540.54267375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84380676 eV energy without entropy = -417.84491740 energy(sigma->0) = -417.84417697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7945 total energy-change (2. order) :-0.3413403E-03 (-0.3228794E-05) number of electron 674.0000014 magnetization -0.0243139 augmentation part 200.1813992 magnetization -0.0067216 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.071992 electrons x Angstroem Tr[quadrupol] -14400.708002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -4.521926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39230E-02 rms(broyden)= 0.39227E-02 rms(prec ) = 0.42758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 20.0894 8.9083 2.5836 2.5836 2.1963 1.7084 1.7084 1.9020 1.3423 1.0561 1.0561 0.8068 0.8068 0.8141 0.8141 0.6134 0.6134 0.5500 0.5500 0.4710 0.3958 0.3716 0.3639 0.1593 0.1593 0.1645 0.1645 0.1677 0.1978 0.1915 0.3118 0.3118 0.3103 0.3103 0.2959 0.2707 0.2667 0.2403 0.2417 0.2442 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13011032 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399250.00445876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42186289 PAW double counting = 61730.00161281 -60108.87361594 entropy T*S EENTRO = 0.00113761 eigenvalues EBANDS = -2538.60207024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84414810 eV energy without entropy = -417.84528571 energy(sigma->0) = -417.84452730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8749 total energy-change (2. order) :-0.2899312E-02 (-0.6729668E-05) number of electron 674.0000014 magnetization -0.0227805 augmentation part 200.1805312 magnetization -0.0141447 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.078109 electrons x Angstroem Tr[quadrupol] -14400.763993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction -4.673142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25664E-02 rms(broyden)= 0.25661E-02 rms(prec ) = 0.29868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 20.0975 9.4333 2.9083 2.5374 2.3880 1.7237 1.7237 1.9993 1.2860 1.1039 1.1039 0.8282 0.8282 0.8207 0.8207 0.6151 0.6151 0.5991 0.5991 0.5672 0.3998 0.3731 0.3731 0.3508 0.1612 0.1612 0.1645 0.1645 0.1677 0.1975 0.1916 0.2946 0.2946 0.3073 0.3073 0.2923 0.2689 0.2631 0.2411 0.2411 0.2492 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97886702 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399251.41945306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42196032 PAW double counting = 61729.89026771 -60108.76018281 entropy T*S EENTRO = 0.00111413 eigenvalues EBANDS = -2537.04089393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84704741 eV energy without entropy = -417.84816154 energy(sigma->0) = -417.84741879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7808 total energy-change (2. order) :-0.1230028E-02 (-0.3438594E-05) number of electron 674.0000014 magnetization -0.0206518 augmentation part 200.1805224 magnetization -0.0129914 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.081747 electrons x Angstroem Tr[quadrupol] -14400.827460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -4.402964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18423E-02 rms(broyden)= 0.18419E-02 rms(prec ) = 0.19829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 20.0666 9.7915 3.4060 2.3950 2.3950 1.9751 1.6933 1.6933 1.2443 1.2443 0.9524 0.9097 0.9097 0.8387 0.8387 0.7218 0.7218 0.5868 0.5868 0.5712 0.4317 0.3985 0.3706 0.3706 0.1490 0.1616 0.1648 0.1648 0.1677 0.1909 0.1980 0.3364 0.2935 0.2935 0.3060 0.3060 0.2907 0.2690 0.2622 0.2493 0.2412 0.2412 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.24902836 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399252.39576908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42203285 PAW double counting = 61729.62707270 -60108.49526944 entropy T*S EENTRO = 0.00114558 eigenvalues EBANDS = -2536.33779162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84827744 eV energy without entropy = -417.84942301 energy(sigma->0) = -417.84865930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7033 total energy-change (2. order) :-0.4362350E-03 (-0.1740988E-05) number of electron 674.0000014 magnetization -0.0084655 augmentation part 200.1805988 magnetization -0.0016089 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.084426 electrons x Angstroem Tr[quadrupol] -14400.876130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -4.295342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14813E-02 rms(broyden)= 0.14810E-02 rms(prec ) = 0.17114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 19.9831 10.2402 3.6648 2.3720 2.3720 1.6493 1.6493 1.8463 1.5342 1.5342 1.0963 1.0963 0.8363 0.8363 0.7987 0.7433 0.7433 0.5697 0.5697 0.5786 0.5786 0.4069 0.3762 0.3762 0.1385 0.3545 0.1619 0.1647 0.1647 0.1676 0.1978 0.1907 0.3119 0.3119 0.3075 0.3075 0.2939 0.2734 0.2666 0.2410 0.2410 0.2498 0.2473 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35663688 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399253.20398346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42266125 PAW double counting = 61729.51048565 -60108.37744425 entropy T*S EENTRO = 0.00112903 eigenvalues EBANDS = -2535.63947199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84871367 eV energy without entropy = -417.84984271 energy(sigma->0) = -417.84909002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6574 total energy-change (2. order) :-0.2742407E-04 (-0.7869706E-06) number of electron 674.0000014 magnetization 0.0023935 augmentation part 200.1804219 magnetization 0.0061942 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.085935 electrons x Angstroem Tr[quadrupol] -14400.899998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -4.372136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92299E-03 rms(broyden)= 0.92261E-03 rms(prec ) = 0.11178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 12.3543 9.7336 2.8530 2.4776 1.5070 1.5070 1.9389 1.8070 1.8070 1.0760 0.9592 0.9592 0.7819 0.7819 0.6393 0.6393 0.5857 0.5857 0.4532 0.4064 0.4064 0.1298 0.1896 0.1620 0.1652 0.1652 0.1673 0.3582 0.3582 0.3335 0.3173 0.3224 0.2958 0.2730 0.2672 0.2395 0.2504 0.2468 0.2431 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27983573 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399253.76892023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42388579 PAW double counting = 61729.60611087 -60108.47185509 entropy T*S EENTRO = 0.00112825 eigenvalues EBANDS = -2535.00019963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84874110 eV energy without entropy = -417.84986934 energy(sigma->0) = -417.84911718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6402 total energy-change (2. order) :-0.1631017E-03 (-0.4351204E-06) number of electron 674.0000014 magnetization -0.0023347 augmentation part 200.1803750 magnetization -0.0015496 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.086232 electrons x Angstroem Tr[quadrupol] -14400.902027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -4.387229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57174E-03 rms(broyden)= 0.57117E-03 rms(prec ) = 0.66118E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 12.4488 9.7319 2.8586 2.4785 1.5366 1.5366 1.9256 1.9256 1.8482 1.2993 0.9810 0.9810 0.7821 0.7821 0.6725 0.6203 0.6203 0.5982 0.5501 0.4272 0.4055 0.4055 0.3554 0.3554 0.3455 0.1435 0.1895 0.1619 0.1651 0.1651 0.1674 0.3110 0.3110 0.2953 0.2731 0.2675 0.2395 0.2504 0.2469 0.2431 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26474134 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399253.89292516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42461016 PAW double counting = 61729.66990729 -60108.53505272 entropy T*S EENTRO = 0.00112116 eigenvalues EBANDS = -2534.86257948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84890420 eV energy without entropy = -417.85002536 energy(sigma->0) = -417.84927792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5357 total energy-change (2. order) :-0.4279861E-03 (-0.4954067E-06) number of electron 674.0000014 magnetization -0.0009661 augmentation part 200.1805867 magnetization 0.0003942 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.086799 electrons x Angstroem Tr[quadrupol] -14400.891297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction -4.675053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86350E-03 rms(broyden)= 0.86313E-03 rms(prec ) = 0.11986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2220 12.4687 9.7277 2.9103 2.4842 2.0010 2.0010 1.5105 1.5105 1.8299 1.6112 0.9781 0.9781 0.9030 0.7829 0.7829 0.6762 0.6201 0.5933 0.5933 0.4681 0.1349 0.4073 0.4073 0.1889 0.1622 0.1651 0.1651 0.1672 0.3678 0.3582 0.3582 0.3294 0.3126 0.3126 0.2960 0.2713 0.2674 0.2496 0.2394 0.2421 0.2447 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97691443 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399253.93454002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42400978 PAW double counting = 61729.65157869 -60108.51673798 entropy T*S EENTRO = 0.00112365 eigenvalues EBANDS = -2534.53295395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84933218 eV energy without entropy = -417.85045584 energy(sigma->0) = -417.84970673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) :-0.1507137E-03 (-0.1871286E-06) number of electron 674.0000014 magnetization -0.0003231 augmentation part 200.1805179 magnetization 0.0004871 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.087450 electrons x Angstroem Tr[quadrupol] -14400.901585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -4.710116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57347E-03 rms(broyden)= 0.57294E-03 rms(prec ) = 0.81088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 12.6536 9.7853 3.2885 2.4752 1.5047 1.5047 2.1491 1.9133 1.9133 1.8641 1.0341 0.9779 0.9779 0.7825 0.7825 0.7711 0.6001 0.6001 0.6081 0.6081 0.1332 0.4166 0.4024 0.4024 0.1889 0.1622 0.1652 0.1652 0.1672 0.3613 0.3526 0.3526 0.3205 0.3124 0.3124 0.2963 0.2711 0.2669 0.2495 0.2392 0.2421 0.2440 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94184805 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399254.18268439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42438107 PAW double counting = 61729.72007337 -60108.58541324 entropy T*S EENTRO = 0.00112639 eigenvalues EBANDS = -2534.25008734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84948290 eV energy without entropy = -417.85060929 energy(sigma->0) = -417.84985836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4323 total energy-change (2. order) :-0.1244492E-03 (-0.2022656E-06) number of electron 674.0000014 magnetization -0.0005533 augmentation part 200.1804643 magnetization -0.0000175 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.088475 electrons x Angstroem Tr[quadrupol] -14400.901699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -5.029302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35098E-03 rms(broyden)= 0.35011E-03 rms(prec ) = 0.47316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 12.6520 9.7546 3.6249 2.3955 2.3955 1.5035 1.5035 1.9355 1.9355 1.8287 1.1612 0.9651 0.9651 0.8687 0.7821 0.7821 0.6400 0.6105 0.6105 0.6141 0.1328 0.4270 0.4092 0.4092 0.1890 0.1622 0.1652 0.1652 0.1671 0.3892 0.3603 0.3603 0.3464 0.3097 0.3097 0.2995 0.2995 0.2712 0.2670 0.2495 0.2392 0.2417 0.2440 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.62265700 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399254.49493009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42471823 PAW double counting = 61729.74546801 -60108.61104526 entropy T*S EENTRO = 0.00112830 eigenvalues EBANDS = -2533.61887676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84960735 eV energy without entropy = -417.85073565 energy(sigma->0) = -417.84998345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3554 total energy-change (2. order) :-0.4177287E-04 (-0.9150927E-07) number of electron 674.0000014 magnetization 0.0005924 augmentation part 200.1804463 magnetization 0.0011685 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.089034 electrons x Angstroem Tr[quadrupol] -14400.895650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -5.326718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27874E-03 rms(broyden)= 0.27767E-03 rms(prec ) = 0.37572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 10.9994 4.3887 3.6869 2.4384 2.0811 2.0811 1.4593 1.4593 1.2652 1.2267 1.2267 1.0873 0.8034 0.7552 0.7552 0.7204 0.6169 0.5699 0.5104 0.1175 0.4360 0.4113 0.1625 0.1644 0.1668 0.1661 0.3724 0.3724 0.3589 0.3444 0.3124 0.3124 0.2916 0.2708 0.2660 0.2389 0.2426 0.2441 0.2493 0.3012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.32523787 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399254.66386910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42486198 PAW double counting = 61729.74577691 -60108.61150355 entropy T*S EENTRO = 0.00112734 eigenvalues EBANDS = -2533.15255378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84964912 eV energy without entropy = -417.85077646 energy(sigma->0) = -417.85002490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3014 total energy-change (2. order) :-0.1462388E-04 (-0.4469303E-07) number of electron 674.0000014 magnetization -0.0001617 augmentation part 200.1804276 magnetization 0.0001290 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.089488 electrons x Angstroem Tr[quadrupol] -14400.889330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -5.620909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17783E-03 rms(broyden)= 0.17614E-03 rms(prec ) = 0.24095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 11.1328 4.2480 3.8287 2.5867 2.1389 2.1389 1.4407 1.4407 1.4586 1.4586 1.1687 0.9920 0.9920 0.8043 0.7617 0.7617 0.6714 0.5853 0.5257 0.4869 0.1160 0.4215 0.4100 0.1624 0.1644 0.1668 0.1660 0.3742 0.3742 0.3454 0.3331 0.3132 0.3132 0.2916 0.2856 0.2708 0.2659 0.2389 0.2492 0.2426 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.03104446 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399254.83173193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42510649 PAW double counting = 61729.75717962 -60108.62307138 entropy T*S EENTRO = 0.00112669 eigenvalues EBANDS = -2532.69059092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84966374 eV energy without entropy = -417.85079043 energy(sigma->0) = -417.85003931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3325 total energy-change (2. order) :-0.5848402E-04 (-0.5524079E-07) number of electron 674.0000014 magnetization 0.0004694 augmentation part 200.1804583 magnetization 0.0008427 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.089822 electrons x Angstroem Tr[quadrupol] -14400.880693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -5.909847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12228E-03 rms(broyden)= 0.11981E-03 rms(prec ) = 0.13760E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 11.1603 4.2515 3.9704 2.9506 2.2617 1.9933 1.4165 1.4165 1.8114 1.2667 1.1707 1.0967 1.0967 0.8303 0.8303 0.7029 0.7029 0.6203 0.5853 0.5159 0.1048 0.4447 0.4127 0.4127 0.1622 0.1644 0.1668 0.1659 0.3695 0.3695 0.3459 0.3213 0.3108 0.3136 0.2921 0.2826 0.2704 0.2659 0.2389 0.2478 0.2435 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.74210451 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399254.94332213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42514793 PAW double counting = 61729.74074505 -60108.60683563 entropy T*S EENTRO = 0.00112792 eigenvalues EBANDS = -2532.28996309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84972223 eV energy without entropy = -417.85085015 energy(sigma->0) = -417.85009820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.2985415E-04 (-0.4843187E-07) number of electron 674.0000014 magnetization 0.0004221 augmentation part 200.1804615 magnetization 0.0005524 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.089331 electrons x Angstroem Tr[quadrupol] -14401.046839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -2.679213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59907E-03 rms(broyden)= 0.59854E-03 rms(prec ) = 0.87761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 11.2707 4.2278 3.7079 3.7079 2.3545 1.4244 1.4244 1.9604 1.8185 1.3986 1.1387 1.1387 1.1628 0.9825 0.8321 0.7045 0.7045 0.0459 0.6276 0.5925 0.5413 0.5413 0.4160 0.4160 0.3798 0.3798 0.1621 0.1644 0.1668 0.1659 0.3442 0.3225 0.3140 0.3111 0.2930 0.2910 0.2360 0.2408 0.2435 0.2478 0.2703 0.2663 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97274065 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399255.02618917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42525499 PAW double counting = 61729.73842695 -60108.60457708 entropy T*S EENTRO = 0.00113090 eigenvalues EBANDS = -2535.43781255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84975208 eV energy without entropy = -417.85088298 energy(sigma->0) = -417.85012905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2263 total energy-change (2. order) :-0.1485213E-04 (-0.4471971E-08) number of electron 674.0000014 magnetization 0.0004089 augmentation part 200.1804613 magnetization 0.0005333 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.089299 electrons x Angstroem Tr[quadrupol] -14401.113853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -1.346076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30673E-03 rms(broyden)= 0.30576E-03 rms(prec ) = 0.45562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 11.4449 4.1165 4.1165 3.9330 2.3557 2.0557 1.4351 1.4351 1.7807 1.5149 1.3652 1.1039 1.1039 1.0775 0.8165 0.7253 0.7253 0.0481 0.6209 0.6209 0.5592 0.5592 0.4383 0.4139 0.4139 0.1622 0.1644 0.1668 0.1660 0.3830 0.3740 0.3453 0.3217 0.3138 0.3091 0.2930 0.2857 0.2349 0.2703 0.2665 0.2601 0.2408 0.2434 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30587855 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399255.00639686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42523344 PAW double counting = 61729.73401707 -60108.60010366 entropy T*S EENTRO = 0.00112832 eigenvalues EBANDS = -2536.79079701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84976693 eV energy without entropy = -417.85089525 energy(sigma->0) = -417.85014304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2243 total energy-change (2. order) :-0.9343916E-05 (-0.3806234E-08) number of electron 674.0000014 magnetization 0.0004089 augmentation part 200.1804613 magnetization 0.0005333 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.089584 electrons x Angstroem Tr[quadrupol] -14401.141592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -0.815797 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83615629 Ewald energy TEWEN = 349344.13063990 -Hartree energ DENC = -399255.01439710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42525920 PAW double counting = 61729.72558974 -60108.59158029 entropy T*S EENTRO = 0.00112684 eigenvalues EBANDS = -2537.31320417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84977628 eV energy without entropy = -417.85090311 energy(sigma->0) = -417.85015189 -------------------------------------------------------------------------------------------------------- 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 -73.8391 2 -73.8384 3 -73.8415 4 -73.8309 5 -73.8320 6 -73.8144 7 -73.8322 8 -73.8313 9 -73.8164 10 -73.8299 11 -73.8312 12 -73.8321 13 -73.8159 14 -73.8293 15 -73.8304 16 -73.8096 17 -74.3663 18 -74.3601 19 -74.3748 20 -74.3649 21 -74.3645 22 -74.3662 23 -74.3614 24 -74.3362 25 -74.3643 26 -74.3699 27 -74.3614 28 -74.3393 29 -74.3785 30 -74.3701 31 -74.3339 32 -74.3719 33 -74.3743 34 -74.3619 35 -74.3848 36 -74.3681 37 -74.3613 38 -74.3697 39 -74.3689 40 -74.3621 41 -74.3637 42 -74.3764 43 -74.3712 44 -74.3675 45 -74.3645 46 -74.3716 47 -74.3664 48 -74.3580 49 -73.9266 50 -73.8322 51 -74.1705 52 -73.8414 53 -73.8362 54 -73.8613 55 -73.8335 56 -73.8745 57 -73.8364 58 -73.8397 59 -73.8555 60 -73.8681 61 -73.8705 62 -73.8495 63 -73.8779 64 -73.8690 65 -40.9623 66 -40.6740 67 -39.7304 68 -40.6352 69 -77.5897 70 -77.0947 71 -76.2040 72 -76.4521 73 -94.7078 E-fermi : -0.1910 XC(G=0): -5.1697 alpha+bet : -5.3850 Fermi energy: -0.1910206131 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2174 1.00000 2 -22.0790 1.00000 3 -21.3998 1.00000 4 -20.6276 1.00000 5 -10.4490 1.00000 6 -9.8066 1.00000 7 -9.7279 1.00000 8 -9.4742 1.00000 9 -8.4271 1.00000 10 -7.9804 1.00000 11 -7.9690 1.00000 12 -7.9648 1.00000 13 -7.9633 1.00000 14 -7.9605 1.00000 15 -7.9582 1.00000 16 -7.3560 1.00000 17 -7.2699 1.00000 18 -7.2391 1.00000 19 -7.0517 1.00000 20 -7.0356 1.00000 21 -7.0314 1.00000 22 -6.9379 1.00000 23 -6.8957 1.00000 24 -6.8910 1.00000 25 -6.8895 1.00000 26 -6.8602 1.00000 27 -6.8566 1.00000 28 -6.8559 1.00000 29 -6.8532 1.00000 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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) -37.62593 E6 (eV) : -19.8806 E8 (eV) : -17.7453 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 384977.21398384256.03484************ -195.23672 256.68131 135.79217 Hartree395193.81183394612.79049************ -78.57852 187.70334 172.95631 E(xc) -2990.39522 -2991.06452 -3010.19873 -0.46931 0.23030 -0.24519 Local ************************798256.45526 249.24728 -438.13797 -315.90813 n-local 308.14860 308.45400 243.70099 -0.41723 0.25872 -0.68860 augment 3335.96528 3337.18891 3450.60955 1.15036 -0.78737 0.40016 Kinetic 9851.34102 9856.50889 10172.72796 23.37885 -5.43337 8.64082 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.59670 -39.53596 -26.56706 0.00030 -0.01941 -0.03365 ------------------------------------------------------------------------------------- Total -66.82084 -66.61065 -0.40892 -0.92499 0.49557 0.91389 in kB -34.61700 -34.50811 -0.21184 -0.47920 0.25673 0.47345 external pressure = -23.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.830E+00 0.118E+00 0.286E+04 0.839E+00 -.111E+00 -.286E+04 -.103E-01 -.271E-02 -.981E+00 -.403E-03 -.532E-03 -.150E-02 -.254E+00 -.440E+00 0.286E+04 0.253E+00 0.451E+00 -.286E+04 0.444E-03 -.128E-01 -.978E+00 0.259E-04 -.559E-03 -.208E-02 -.204E+00 -.292E+00 0.286E+04 0.198E+00 0.295E+00 -.286E+04 0.961E-02 0.362E-02 -.986E+00 0.110E-03 -.771E-03 -.160E-02 -.190E+00 -.513E+00 0.286E+04 0.177E+00 0.523E+00 -.286E+04 0.992E-02 -.520E-02 -.104E+01 -.229E-05 -.438E-03 -.228E-02 -.105E+01 -.394E+00 0.286E+04 0.104E+01 0.362E+00 -.286E+04 0.191E-01 0.344E-01 -.992E+00 -.546E-03 0.295E-03 -.186E-02 -.241E+01 -.106E+01 0.286E+04 0.233E+01 0.102E+01 -.286E+04 0.984E-01 0.433E-01 -.102E+01 -.531E-03 0.531E-03 -.210E-02 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-.212E+01 0.284E-04 -.882E-04 0.199E-02 ----------------------------------------------------------------------------------------------- -.180E+02 0.145E+02 0.165E+02 -.611E-12 0.000E+00 0.796E-11 0.180E+02 -.145E+02 -.162E+02 0.837E-04 -.485E-04 -.323E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08251 6.40038 29.03174 -0.002450 0.003551 0.049845 9.69745 8.79932 29.03143 -0.000644 -0.001696 0.045656 8.31235 6.40042 29.03155 0.002926 0.005655 0.048267 6.92556 8.80054 29.02749 -0.002781 0.003611 0.035045 12.46832 3.99877 29.03388 0.008919 0.002531 0.073157 11.08121 1.59838 29.02825 0.012653 0.011408 0.047055 9.69740 3.99873 29.02806 0.001927 -0.003510 0.040219 2.76732 1.59897 29.03363 0.003253 0.010013 0.064733 15.24053 8.80246 29.02847 -0.000740 -0.009611 0.045868 13.85440 6.40108 29.03292 -0.000551 -0.009379 0.073847 12.46926 8.80041 29.02849 0.002373 0.002548 0.045764 5.54002 6.40096 29.03230 -0.002612 -0.004278 0.066651 8.31356 1.59798 29.02818 -0.008961 0.007652 0.044227 6.92680 3.99896 29.03245 -0.008218 0.003523 0.062852 5.54065 1.59803 29.03331 -0.009122 0.006316 0.068669 4.15358 3.99924 29.03135 -0.005234 0.001498 0.072951 12.46877 7.19666 2.28186 0.013148 0.004551 -0.151846 11.08531 4.79988 2.28103 0.004116 -0.016627 -0.153460 9.69799 7.19855 2.28687 0.004353 0.000752 -0.152543 2.77349 4.79446 2.29600 -0.027708 0.021928 -0.175147 11.08142 9.59909 2.28150 0.010419 0.001742 -0.152322 4.15198 2.40379 2.29421 0.011449 -0.037992 -0.170447 8.31415 9.60018 2.27990 -0.005853 0.002935 -0.154222 1.39257 2.40361 2.28944 -0.020115 -0.012204 -0.163646 8.31273 4.80050 2.27897 -0.006929 -0.021183 -0.151040 6.92749 7.19956 2.27971 -0.011855 -0.002417 -0.141222 5.53446 4.79574 2.28971 0.039385 0.014567 -0.176934 4.15394 7.19151 2.28337 0.001637 0.019068 -0.159211 9.70037 2.39600 2.28066 0.000099 0.025256 -0.145785 13.85682 9.60128 2.28044 -0.015077 -0.014377 -0.153734 6.91886 2.40110 2.28328 0.015956 -0.002840 -0.161444 11.08390 0.00046 2.27857 0.021252 -0.010920 -0.157126 5.52976 3.19691 4.54096 0.022973 -0.002599 0.120661 4.15653 5.58839 4.54672 0.007216 0.021794 0.131828 2.78211 3.20125 4.55935 -0.022605 -0.016181 0.122873 12.46979 5.59505 4.53131 -0.011622 0.006562 0.100949 6.93162 0.79589 4.52410 0.004149 -0.001831 0.072506 11.08846 7.99551 4.52735 0.002851 0.003606 0.077884 4.15534 0.79046 4.52942 -0.003653 -0.014506 0.094080 13.86050 7.99645 4.52238 0.000586 0.005333 0.067021 9.69942 5.59082 4.52996 -0.006917 -0.004135 0.087970 8.31789 3.18782 4.51690 -0.003730 0.001501 0.053583 6.93028 5.59879 4.52281 0.013837 0.009095 0.076128 11.08848 3.19165 4.52454 -0.004698 0.000156 0.077929 8.31153 7.99560 4.52815 -0.006686 -0.002157 0.080084 1.38255 0.79679 4.52340 -0.000572 -0.006315 0.074508 5.53818 7.99952 4.51931 0.003429 0.002682 0.061901 9.70044 0.79406 4.53303 0.001924 -0.001662 0.065299 6.95229 3.98595 6.77827 -0.017258 -0.016121 -0.031138 5.55126 1.56699 6.81699 0.001961 -0.013217 0.011461 4.15478 3.98129 6.87833 -0.032299 0.013946 0.032319 8.31872 1.58505 6.83529 -0.001450 -0.014806 0.015377 5.55466 6.40651 6.81233 -0.017639 0.013674 0.009286 15.24486 8.79162 6.82672 -0.001687 -0.002038 0.012757 13.84772 6.40378 6.82103 0.003225 0.002065 0.011999 12.47440 8.78733 6.82456 -0.001131 0.005588 0.011635 2.76329 1.56765 6.82108 -0.003805 -0.001809 0.016604 12.45207 3.98983 6.82339 -0.009240 0.000558 0.013519 11.08452 1.58632 6.82800 0.000565 0.003218 0.015967 9.70303 3.98769 6.82978 0.025900 0.003862 0.013177 9.70089 8.78204 6.82596 -0.004730 -0.002232 0.008966 8.31849 6.38893 6.83974 0.011763 0.018298 0.017639 6.92944 8.78750 6.82310 -0.000422 -0.001776 0.009549 11.08284 6.39006 6.82831 -0.005160 -0.002186 0.007599 7.27841 3.38779 9.56244 -0.148625 0.447925 -0.161546 7.27557 4.93802 9.19912 -0.213344 -0.454866 0.141430 5.18333 4.16022 9.37224 -0.169160 -0.060730 -0.196209 3.81384 4.95499 9.31954 -0.129087 0.082068 0.006118 6.75482 4.22142 9.66468 0.410416 -0.048991 -0.251721 4.20496 4.08134 9.12845 -0.000901 -0.052006 0.047735 8.51154 4.49480 11.76866 -0.587351 -0.356130 0.422304 6.48155 5.72077 12.41494 -0.548502 0.314541 0.113296 7.08957 4.44695 12.12464 1.416462 0.117753 -0.028005 ----------------------------------------------------------------------------------- total drift: 0.000127 0.000275 -0.002191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4757099123 eV energy without entropy= -455.4768367496 energy(sigma->0) = -455.47608552 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.213 7.202 7.790 4 0.375 0.213 7.203 7.790 5 0.375 0.213 7.202 7.789 6 0.375 0.212 7.204 7.791 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.789 9 0.375 0.212 7.204 7.791 10 0.374 0.212 7.202 7.789 11 0.375 0.213 7.203 7.790 12 0.374 0.213 7.202 7.789 13 0.375 0.212 7.204 7.791 14 0.375 0.213 7.202 7.789 15 0.374 0.213 7.202 7.789 16 0.375 0.212 7.203 7.789 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.198 7.837 19 0.366 0.274 7.197 7.837 20 0.366 0.274 7.197 7.837 21 0.366 0.273 7.197 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.837 24 0.365 0.273 7.201 7.839 25 0.366 0.273 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.201 7.838 29 0.366 0.274 7.195 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.201 7.839 32 0.366 0.273 7.196 7.835 33 0.367 0.277 7.197 7.841 34 0.366 0.275 7.198 7.839 35 0.367 0.276 7.195 7.838 36 0.366 0.275 7.199 7.839 37 0.366 0.274 7.199 7.839 38 0.366 0.274 7.198 7.838 39 0.366 0.275 7.199 7.840 40 0.366 0.274 7.200 7.840 41 0.366 0.273 7.199 7.838 42 0.367 0.276 7.198 7.841 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.199 7.840 45 0.366 0.273 7.199 7.839 46 0.366 0.275 7.198 7.839 47 0.367 0.275 7.199 7.841 48 0.366 0.275 7.200 7.841 49 0.377 0.225 7.215 7.816 50 0.375 0.214 7.211 7.800 51 0.355 0.239 7.168 7.762 52 0.376 0.216 7.204 7.797 53 0.376 0.215 7.213 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.211 7.802 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.209 7.796 58 0.375 0.214 7.208 7.797 59 0.376 0.215 7.202 7.793 60 0.376 0.217 7.202 7.796 61 0.376 0.216 7.200 7.793 62 0.377 0.217 7.204 7.799 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.143 0.602 0.340 2.085 66 1.124 0.603 0.331 2.058 67 1.131 0.730 0.334 2.196 68 1.173 0.627 0.351 2.151 69 0.147 0.642 0.000 0.789 70 0.147 0.639 0.000 0.786 71 0.155 0.622 0.000 0.777 72 0.155 0.624 0.000 0.779 73 0.522 0.696 0.109 1.327 -------------------------------------------------- tot 29.40 21.44 462.30 513.13 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): 6030.085 User time (sec): 4968.520 System time (sec): 1061.564 Elapsed time (sec): 6040.858 Maximum memory used (kb): 218568. Average memory used (kb): N/A Minor page faults: 453166 Major page faults: 7 Voluntary context switches: 3517