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 2024.09.20 06:43:23 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 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80 29 2.80 8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 28 2.80 32 2.80 30 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.80 20 2.80 11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.80 22 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.497 0.080- 36 2.76 29 2.77 17 2.77 41 2.77 44 2.77 25 2.77 19 2.77 24 2.77 20 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 26 2.77 21 2.77 23 2.77 18 2.77 25 2.77 41 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 37 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.77 33 2.77 24 2.77 20 2.77 35 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.997 0.079- 39 2.77 21 2.77 24 2.77 46 2.77 45 2.77 19 2.77 32 2.77 22 2.77 26 2.77 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78 29 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.75 41 2.77 42 2.77 26 2.77 31 2.77 29 2.77 27 2.77 18 2.77 19 2.77 14 2.80 7 2.80 3 2.80 26 0.246 0.747 0.080- 43 2.76 47 2.76 45 2.76 19 2.77 25 2.77 32 2.77 27 2.77 28 2.77 23 2.77 3 2.79 12 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 33 2.78 14 2.79 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 32 2.78 30 2.78 12 2.79 10 2.79 9 2.80 29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 48 2.77 25 2.77 30 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 31 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 21 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 29 2.77 30 2.77 28 2.78 24 2.78 9 2.80 6 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.75 22 2.77 35 2.77 31 2.77 37 2.77 34 2.77 42 2.77 43 2.77 27 2.78 39 2.78 50 2.81 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 53 2.78 40 2.78 36 2.78 47 2.78 43 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 34 2.77 33 2.77 39 2.77 22 2.77 36 2.77 46 2.78 51 2.78 24 2.78 44 2.78 20 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 55 2.78 34 2.78 40 2.78 64 2.81 58 2.81 37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 48 2.77 33 2.77 31 2.77 21 2.77 39 2.77 38 2.77 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.77 39 2.77 21 2.77 36 2.77 40 2.77 45 2.77 37 2.77 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 22 2.77 21 2.77 45 2.77 23 2.77 38 2.77 46 2.77 35 2.77 37 2.77 33 2.78 50 2.80 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 42 2.77 18 2.77 44 2.77 19 2.77 38 2.78 45 2.78 62 2.79 64 2.80 60 2.80 42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 49 2.76 37 2.77 44 2.77 25 2.77 41 2.77 33 2.77 43 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.75 26 2.76 41 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78 49 2.78 34 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77 35 2.78 60 2.79 58 2.80 59 2.81 45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 46 2.77 47 2.77 23 2.77 38 2.77 41 2.78 62 2.79 63 2.80 61 2.80 46 0.079 0.080 0.157- 24 2.76 44 2.76 32 2.76 47 2.77 45 2.77 39 2.77 23 2.77 48 2.77 35 2.78 57 2.80 59 2.80 63 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.77 48 2.77 46 2.77 45 2.77 40 2.77 34 2.78 43 2.78 63 2.81 54 2.81 48 0.829 0.080 0.158- 42 2.76 47 2.77 44 2.77 40 2.77 32 2.77 30 2.77 37 2.77 29 2.77 46 2.77 59 2.80 54 2.80 52 2.80 49 0.413 0.411 0.235- 65 2.70 33 2.75 42 2.76 52 2.77 43 2.78 50 2.78 60 2.79 51 2.79 53 2.80 62 2.81 50 0.413 0.161 0.237- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 37 2.79 39 2.80 51 2.81 33 2.81 51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.80 50 2.81 34 2.81 33 2.81 52 0.663 0.161 0.237- 54 2.75 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.78 49 2.80 51 2.80 55 2.80 54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.79 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.78 38 2.80 37 2.80 40 2.81 57 0.163 0.161 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.78 35 2.79 46 2.80 39 2.80 58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.79 44 2.80 36 2.81 59 0.913 0.162 0.237- 60 2.76 54 2.77 52 2.77 58 2.77 63 2.77 57 2.77 48 2.80 46 2.80 44 2.81 60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.78 44 2.79 49 2.79 62 2.79 41 2.80 42 2.81 61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.414 0.664 0.236- 66 2.46 61 2.74 64 2.74 63 2.77 53 2.78 41 2.79 60 2.79 45 2.79 49 2.81 43 2.82 63 0.163 0.913 0.237- 53 2.75 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 45 2.80 46 2.80 47 2.81 64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 58 2.77 61 2.77 56 2.78 41 2.80 36 2.81 38 2.81 65 0.532 0.388 0.318- 69 0.98 66 1.56 49 2.70 66 0.445 0.550 0.312- 69 1.03 65 1.56 62 2.46 67 0.256 0.486 0.324- 70 0.99 68 1.55 68 0.108 0.616 0.322- 70 0.98 67 1.55 53 2.74 69 0.434 0.463 0.315- 65 0.98 66 1.03 70 0.158 0.514 0.319- 68 0.98 67 0.99 71 0.585 0.419 0.388- 72 0.323 0.544 0.400- 73 0.456 0.421 0.401- 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661682650 0.663621750 0.000694230 0.411846280 0.913456340 0.000505100 0.411885180 0.663650450 0.000784760 0.161821040 0.913566760 0.000624400 0.912000840 0.413359070 0.000773330 0.911975500 0.163463000 0.000805940 0.661896700 0.413537410 0.000677270 0.161791860 0.163743130 0.000719080 0.911823430 0.913585500 0.000774370 0.911660410 0.663557680 0.000705500 0.661813560 0.913453490 0.000660110 0.161858050 0.663605450 0.000767070 0.661979550 0.163359010 0.000753570 0.411934870 0.413460150 0.000739060 0.411801610 0.163414780 0.000800400 0.161825560 0.413411780 0.000755950 0.745271150 0.746489810 0.079656250 0.745368300 0.496558270 0.079649330 0.495344010 0.746655560 0.079794550 0.995638870 0.496425940 0.079799690 0.495293530 0.996587230 0.079665980 0.245545130 0.247060470 0.080090700 0.245416990 0.996847610 0.079485380 0.995957210 0.246987170 0.079994970 0.495344200 0.496535590 0.079708420 0.245522030 0.746508570 0.079687360 0.245435960 0.496477220 0.079653430 0.995396970 0.746288150 0.079593600 0.745355610 0.246700950 0.079745570 0.745136920 0.996733150 0.079766430 0.494992280 0.246800610 0.079766710 0.995474600 0.996563350 0.079767180 0.329137600 0.329814220 0.157823960 0.078779480 0.579646130 0.157138060 0.079687370 0.329714800 0.158168970 0.828545670 0.579113690 0.157258370 0.578948530 0.079723930 0.157585210 0.578935110 0.829515880 0.157383040 0.329013140 0.079183040 0.157425680 0.828654600 0.830151400 0.157167240 0.579036560 0.579030770 0.157597650 0.579786840 0.328729990 0.157256290 0.329620280 0.579749820 0.157040340 0.829420490 0.329075320 0.157348890 0.328629030 0.829789920 0.157297520 0.078862180 0.079747660 0.157402980 0.078420420 0.830436080 0.157109540 0.828812580 0.079829510 0.157558540 0.413119210 0.411425540 0.234863690 0.412975490 0.160579610 0.236612020 0.160134780 0.413784760 0.236780200 0.663461940 0.161349090 0.237106170 0.161886580 0.665579870 0.234621010 0.911919760 0.912902800 0.236662330 0.909996400 0.663880080 0.235486150 0.662173720 0.912459200 0.236523330 0.162780820 0.161330060 0.236637670 0.911642720 0.412226620 0.236640080 0.912651570 0.162023990 0.236601330 0.664578190 0.411836500 0.236454710 0.412688080 0.911889620 0.236541710 0.413567270 0.664467070 0.236445120 0.162858550 0.912763910 0.236552380 0.662194760 0.662083110 0.236633210 0.531748270 0.388097430 0.317994670 0.445037460 0.549592540 0.311510180 0.256140430 0.485926340 0.323906140 0.107894330 0.615619890 0.322322410 0.434456890 0.463213710 0.314932300 0.157807580 0.513817720 0.318541890 0.584848960 0.419341540 0.388261820 0.322776020 0.543900490 0.399872520 0.456443650 0.420510370 0.401350380 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 13.205631 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 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 0.03471667 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) 0.66168265 0.66362175 0.00069423 0.41184628 0.91345634 0.00050510 0.41188518 0.66365045 0.00078476 0.16182104 0.91356676 0.00062440 0.91200084 0.41335907 0.00077333 0.91197550 0.16346300 0.00080594 0.66189670 0.41353741 0.00067727 0.16179186 0.16374313 0.00071908 0.91182343 0.91358550 0.00077437 0.91166041 0.66355768 0.00070550 0.66181356 0.91345349 0.00066011 0.16185805 0.66360545 0.00076707 0.66197955 0.16335901 0.00075357 0.41193487 0.41346015 0.00073906 0.41180161 0.16341478 0.00080040 0.16182556 0.41341178 0.00075595 0.74527115 0.74648981 0.07965625 0.74536830 0.49655827 0.07964933 0.49534401 0.74665556 0.07979455 0.99563887 0.49642594 0.07979969 0.49529353 0.99658723 0.07966598 0.24554513 0.24706047 0.08009070 0.24541699 0.99684761 0.07948538 0.99595721 0.24698717 0.07999497 0.49534420 0.49653559 0.07970842 0.24552203 0.74650857 0.07968736 0.24543596 0.49647722 0.07965343 0.99539697 0.74628815 0.07959360 0.74535561 0.24670095 0.07974557 0.74513692 0.99673315 0.07976643 0.49499228 0.24680061 0.07976671 0.99547460 0.99656335 0.07976718 0.32913760 0.32981422 0.15782396 0.07877948 0.57964613 0.15713806 0.07968737 0.32971480 0.15816897 0.82854567 0.57911369 0.15725837 0.57894853 0.07972393 0.15758521 0.57893511 0.82951588 0.15738304 0.32901314 0.07918304 0.15742568 0.82865460 0.83015140 0.15716724 0.57903656 0.57903077 0.15759765 0.57978684 0.32872999 0.15725629 0.32962028 0.57974982 0.15704034 0.82942049 0.32907532 0.15734889 0.32862903 0.82978992 0.15729752 0.07886218 0.07974766 0.15740298 0.07842042 0.83043608 0.15710954 0.82881258 0.07982951 0.15755854 0.41311921 0.41142554 0.23486369 0.41297549 0.16057961 0.23661202 0.16013478 0.41378476 0.23678020 0.66346194 0.16134909 0.23710617 0.16188658 0.66557987 0.23462101 0.91191976 0.91290280 0.23666233 0.90999640 0.66388008 0.23548615 0.66217372 0.91245920 0.23652333 0.16278082 0.16133006 0.23663767 0.91164272 0.41222662 0.23664008 0.91265157 0.16202399 0.23660133 0.66457819 0.41183650 0.23645471 0.41268808 0.91188962 0.23654171 0.41356727 0.66446707 0.23644512 0.16285855 0.91276391 0.23655238 0.66219476 0.66208311 0.23663321 0.53174827 0.38809743 0.31799467 0.44503746 0.54959254 0.31151018 0.25614043 0.48592634 0.32390614 0.10789433 0.61561989 0.32232241 0.43445689 0.46321371 0.31493230 0.15780758 0.51381772 0.31854189 0.58484896 0.41934154 0.38826182 0.32277602 0.54390049 0.39987252 0.45644365 0.42051037 0.40135038 position of ions in cartesian coordinates (Angst): 11.01476247 6.37178849 0.02016906 9.62979721 8.77058444 0.01467437 8.24544218 6.37206406 0.02279917 6.85840467 8.77164465 0.01814033 12.40269653 3.96888222 0.02246710 11.01712937 1.56949597 0.02341450 9.63080574 3.97059456 0.01967633 2.70147181 1.57218565 0.02089101 15.17370950 8.77182458 0.02249732 13.78588555 6.37117332 0.02049648 12.40114347 8.77055708 0.01917779 5.47316712 6.37163199 0.02228523 8.24487299 1.56849751 0.02189303 6.85907583 3.96985275 0.02147148 5.47148453 1.56903298 0.02325355 4.08587096 3.96938832 0.02196217 12.40087465 7.16744920 2.31420615 11.01646890 4.76772238 2.31400511 9.63087645 7.16904066 2.31822410 13.79045994 4.76645181 2.31837343 11.01580035 9.56876872 2.31448883 4.09190133 2.37216014 2.32682797 8.24688772 9.57126877 2.30924196 12.41123814 2.37145634 2.32404678 8.24435116 4.76750462 2.31572181 6.86031049 7.16762933 2.31510997 5.47332011 4.76694418 2.31412422 15.17287653 7.16551296 2.31238602 9.63125680 2.36870819 2.31680111 13.78659775 9.57016978 2.31740714 6.85605624 2.36966508 2.31741528 16.56112511 9.56853944 2.31742893 5.47742385 3.16672329 4.58516662 4.08665915 5.56549351 4.56523957 2.71124315 3.16576871 4.59519000 12.39628982 5.56038127 4.56873487 6.86068961 0.76547223 4.57823036 11.01697455 7.96462705 4.57235683 4.08668272 0.76027885 4.57359563 13.78911235 7.97072902 4.56608732 9.62954778 5.55958511 4.57859177 8.25033636 3.15631302 4.56867444 6.86828063 5.56648909 4.56240057 11.01991381 3.15962872 4.57136469 8.24337538 7.96725825 4.56987227 1.31641416 0.76570007 4.57293614 5.47291968 7.97346238 4.56441100 9.63149244 0.76648596 4.57745553 6.86092773 3.95031736 6.82335656 5.46878260 1.54181100 6.87414976 4.06919305 3.97296950 6.87903579 8.25016621 1.54919919 6.88850601 5.48442853 6.39058946 6.81630612 15.17099299 8.76526961 6.87561139 13.76922405 6.37426886 6.84144052 12.39962473 8.76101037 6.87157310 2.69905958 1.54901647 6.87489495 12.39244841 3.95800896 6.87496497 11.01664781 1.55567926 6.87383919 9.65110624 3.95426321 6.86957952 9.63044513 8.75554153 6.87210708 8.26861824 6.37990487 6.86930091 6.86545688 8.76393605 6.87241707 11.01191081 6.35701519 6.87476538 8.04683797 3.72633166 9.23851199 7.98072392 5.27693287 9.05012192 5.53351122 4.66563952 9.41025445 4.60887127 5.91089688 9.36424327 7.38458153 4.44756337 9.14954276 4.59791927 4.93343962 9.25441005 8.80876011 4.02632313 11.27994214 6.59367006 5.22228044 11.61726098 7.39162272 4.03754569 11.66019638 -------------------------------------------------------------------------------------------------------- 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 4644 (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 : 8992 total energy-change (2. order) : 0.4226527E+04 (-0.2538550E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14417.275303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741309 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403524.61496980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77182685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00081146 eigenvalues EBANDS = 2470.17500766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.52713809 eV energy without entropy = 4226.52794955 energy(sigma->0) = 4226.52740857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330957E+04 (-0.3925601E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14417.275303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741309 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403524.61496980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77182685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00397019 eigenvalues EBANDS = -1860.78630601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.42939393 eV energy without entropy = -104.43336412 energy(sigma->0) = -104.43071733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3223064E+03 (-0.3012003E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14417.275303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741309 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403524.61496980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77182685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00998745 eigenvalues EBANDS = -2183.09874514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.73581580 eV energy without entropy = -426.74580325 energy(sigma->0) = -426.73914495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8508063E+01 (-0.8408955E+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 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14417.275303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741309 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403524.61496980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77182685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01234140 eigenvalues EBANDS = -2191.60916182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24387854 eV energy without entropy = -435.25621994 energy(sigma->0) = -435.24799234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2933217E+00 (-0.2925676E+00) number of electron 674.0000011 magnetization 69.8805129 augmentation part 188.3618011 magnetization 53.5693689 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14417.275303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99802E+01 rms(broyden)= 0.99798E+01 rms(prec ) = 0.10055E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741309 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403524.61496980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77182685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01251476 eigenvalues EBANDS = -2191.90265691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.53720026 eV energy without entropy = -435.54971503 energy(sigma->0) = -435.54137185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.4701683E+02 (-0.1099246E+02) number of electron 674.0000012 magnetization 67.0928964 augmentation part 199.3377516 magnetization 50.3321790 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.763268 electrons x Angstroem Tr[quadrupol] -14403.915278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017043 eV added-field ion interaction 8.688854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72287E+01 rms(broyden)= 0.72281E+01 rms(prec ) = 0.77184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 0.9156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.32408151 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -402686.70162839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82813069 PAW double counting = 52097.22971551 -50389.12142971 entropy T*S EENTRO = 0.01841856 eigenvalues EBANDS = -2905.78440388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.52036765 eV energy without entropy = -388.53878621 energy(sigma->0) = -388.52650717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.3896560E+03 (-0.4122855E+02) number of electron 674.0000011 magnetization 65.5277168 augmentation part 182.3268244 magnetization 47.4847976 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.276083 electrons x Angstroem Tr[quadrupol] -14422.226697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.152326 eV added-field ion interaction -127.621597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14621E+02 rms(broyden)= 0.14620E+02 rms(prec ) = 0.19516E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6140 1.0744 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.87834801 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403513.27274635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06904388 PAW double counting = 56123.05031187 -54448.69836345 entropy T*S EENTRO = 0.00362785 eigenvalues EBANDS = -2289.89335226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -778.17638240 eV energy without entropy = -778.18001025 energy(sigma->0) = -778.17759168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10040 total energy-change (2. order) : 0.2821635E+03 (-0.1096582E+02) number of electron 674.0000012 magnetization 62.7405274 augmentation part 196.0576384 magnetization 50.5340776 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.151750 electrons x Angstroem Tr[quadrupol] -14421.165364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.135451 eV added-field ion interaction 63.014926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90585E+01 rms(broyden)= 0.90581E+01 rms(prec ) = 0.10236E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6343 1.4092 0.3290 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.53174655 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403270.68418146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09164342 PAW double counting = 58106.46031374 -56456.62006367 entropy T*S EENTRO = -0.02242193 eigenvalues EBANDS = -2417.45670229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.01291759 eV energy without entropy = -495.99049566 energy(sigma->0) = -496.00544361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.7891530E+02 (-0.6795227E+01) number of electron 674.0000012 magnetization 60.1587863 augmentation part 200.3214244 magnetization 49.8513343 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.509537 electrons x Angstroem Tr[quadrupol] -14400.784504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007595 eV added-field ion interaction -10.361236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57196E+01 rms(broyden)= 0.57193E+01 rms(prec ) = 0.76433E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7143 1.7139 0.6399 0.3801 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.28343988 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -402655.77844606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.09099894 PAW double counting = 60826.01530699 -59205.23484013 entropy T*S EENTRO = -0.02237184 eigenvalues EBANDS = -2856.13845835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09762251 eV energy without entropy = -417.07525068 energy(sigma->0) = -417.09016523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.3824215E+02 (-0.3842163E+01) number of electron 674.0000012 magnetization 58.2148278 augmentation part 200.1497455 magnetization 42.7067871 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.874369 electrons x Angstroem Tr[quadrupol] -14423.416811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.102780 eV added-field ion interaction -60.484086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33882E+01 rms(broyden)= 0.33878E+01 rms(prec ) = 0.46998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 1.8703 0.6003 0.6003 0.3683 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.06540482 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403228.64573300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.81816497 PAW double counting = 61277.83254592 -59650.39063052 entropy T*S EENTRO = 0.01446053 eigenvalues EBANDS = -2205.23643168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.85547092 eV energy without entropy = -378.86993145 energy(sigma->0) = -378.86029110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10414 total energy-change (2. order) :-0.1340772E+02 (-0.2219262E+01) number of electron 674.0000012 magnetization 56.5817652 augmentation part 200.2442803 magnetization 40.9582829 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.106004 electrons x Angstroem Tr[quadrupol] -14431.177773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction 4.053197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47002E+01 rms(broyden)= 0.46996E+01 rms(prec ) = 0.61989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 2.1518 0.6998 0.4488 0.4488 0.1273 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70513875 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403351.72005853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70591025 PAW double counting = 61834.10208622 -60209.83489917 entropy T*S EENTRO = -0.01932297 eigenvalues EBANDS = -2155.88879094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.26318835 eV energy without entropy = -392.24386538 energy(sigma->0) = -392.25674736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9925 total energy-change (2. order) : 0.1640097E+02 (-0.6376017E+00) number of electron 674.0000012 magnetization 55.8114216 augmentation part 200.5307188 magnetization 40.3401475 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.238839 electrons x Angstroem Tr[quadrupol] -14425.817494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction 8.419704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28915E+01 rms(broyden)= 0.28914E+01 rms(prec ) = 0.36342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 1.9989 0.6559 0.6559 0.4287 0.4287 0.1269 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.07030631 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403245.46709366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95207533 PAW double counting = 62519.92611122 -60903.75237974 entropy T*S EENTRO = -0.00130997 eigenvalues EBANDS = -2241.27667190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86221436 eV energy without entropy = -375.86090439 energy(sigma->0) = -375.86177770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.1957030E+01 (-0.3202003E+00) number of electron 674.0000012 magnetization 54.9711479 augmentation part 201.0909401 magnetization 38.9741416 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.367530 electrons x Angstroem Tr[quadrupol] -14420.533550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003952 eV added-field ion interaction 9.666703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22718E+01 rms(broyden)= 0.22717E+01 rms(prec ) = 0.29408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6189 2.0552 0.5934 0.5934 0.5821 0.1270 0.3782 0.3782 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.31502186 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403116.79275859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49037017 PAW double counting = 62162.05603013 -60542.71598601 entropy T*S EENTRO = 0.00057410 eigenvalues EBANDS = -2371.94518399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.90518428 eV energy without entropy = -373.90575839 energy(sigma->0) = -373.90537565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) : 0.1636953E+00 (-0.1495266E+00) number of electron 674.0000012 magnetization 53.4506605 augmentation part 201.0654872 magnetization 37.6556611 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.354331 electrons x Angstroem Tr[quadrupol] -14417.555048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003673 eV added-field ion interaction 12.491101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14153E+01 rms(broyden)= 0.14153E+01 rms(prec ) = 0.15972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6168 2.1198 0.7249 0.7249 0.6142 0.3845 0.3845 0.1270 0.2637 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.13969895 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403055.65095760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.98948823 PAW double counting = 62262.09668074 -60643.62175639 entropy T*S EENTRO = -0.01234623 eigenvalues EBANDS = -2432.36904469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.74148894 eV energy without entropy = -373.72914272 energy(sigma->0) = -373.73737353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.4120037E+01 (-0.1216046E+00) number of electron 674.0000012 magnetization 51.2058518 augmentation part 201.0844518 magnetization 35.6858565 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.351370 electrons x Angstroem Tr[quadrupol] -14414.122082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003612 eV added-field ion interaction 10.290034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14049E+01 rms(broyden)= 0.14048E+01 rms(prec ) = 0.16345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 2.0530 0.8164 0.8164 0.6478 0.6478 0.3945 0.3945 0.1270 0.2405 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.93869308 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403004.76108099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.64322513 PAW double counting = 62482.24980031 -60865.65286237 entropy T*S EENTRO = -0.01175633 eigenvalues EBANDS = -2479.95429328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.86152641 eV energy without entropy = -377.84977008 energy(sigma->0) = -377.85760763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.5277191E+01 (-0.1547493E+00) number of electron 674.0000012 magnetization 49.0895522 augmentation part 200.6932205 magnetization 33.5807123 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.239283 electrons x Angstroem Tr[quadrupol] -14415.152106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001675 eV added-field ion interaction 4.865719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13854E+01 rms(broyden)= 0.13853E+01 rms(prec ) = 0.16857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6592 1.9149 1.1015 1.1015 0.6945 0.6945 0.4289 0.3667 0.3667 0.1270 0.2635 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.51631449 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403055.85671485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.71566079 PAW double counting = 62408.37900165 -60789.15322094 entropy T*S EENTRO = -0.00847827 eigenvalues EBANDS = -2428.41802868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13871777 eV energy without entropy = -383.13023950 energy(sigma->0) = -383.13589168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) :-0.3499238E+01 (-0.1469874E+00) number of electron 674.0000012 magnetization 46.3022037 augmentation part 200.3221028 magnetization 30.9488529 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.124466 electrons x Angstroem Tr[quadrupol] -14417.271243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction 2.159607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10107E+01 rms(broyden)= 0.10107E+01 rms(prec ) = 0.12099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6904 1.8411 1.8411 1.0140 0.6878 0.6878 0.6630 0.3676 0.3676 0.1270 0.2684 0.2320 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.81142502 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403121.56662196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21606512 PAW double counting = 62319.26230196 -60697.73689281 entropy T*S EENTRO = -0.00514547 eigenvalues EBANDS = -2363.30583609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.63795618 eV energy without entropy = -386.63281071 energy(sigma->0) = -386.63624102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.4151635E+01 (-0.1248872E+00) number of electron 674.0000012 magnetization 44.2302103 augmentation part 200.1508173 magnetization 29.5256952 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.079940 electrons x Angstroem Tr[quadrupol] -14418.681308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 1.148529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73634E+00 rms(broyden)= 0.73632E+00 rms(prec ) = 0.85731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6923 1.9767 1.9767 1.0393 0.6728 0.6728 0.6829 0.3855 0.3855 0.4005 0.1270 0.2504 0.2443 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80061300 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403160.16120104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.21890169 PAW double counting = 62313.87526117 -60691.90139217 entropy T*S EENTRO = -0.00419640 eigenvalues EBANDS = -2325.30432565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.78959136 eV energy without entropy = -390.78539496 energy(sigma->0) = -390.78819256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.2870321E+01 (-0.5752380E-01) number of electron 674.0000012 magnetization 41.0251693 augmentation part 200.2411411 magnetization 26.9724369 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.091369 electrons x Angstroem Tr[quadrupol] -14418.262327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction 4.038821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71639E+00 rms(broyden)= 0.71638E+00 rms(prec ) = 0.87100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 2.1671 2.1671 0.9142 0.9142 0.7239 0.7239 0.6488 0.3788 0.3788 0.1270 0.3369 0.2605 0.2285 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.69084773 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403145.43006426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.07481784 PAW double counting = 62311.58822867 -60690.14061224 entropy T*S EENTRO = -0.00821033 eigenvalues EBANDS = -2343.12166735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.65991190 eV energy without entropy = -393.65170157 energy(sigma->0) = -393.65717512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11660 total energy-change (2. order) :-0.3949079E+01 (-0.1381405E+00) number of electron 674.0000012 magnetization 39.0137631 augmentation part 200.4051478 magnetization 26.3444396 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.158335 electrons x Angstroem Tr[quadrupol] -14417.460489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000733 eV added-field ion interaction 7.943756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77153E+00 rms(broyden)= 0.77152E+00 rms(prec ) = 0.92398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 2.2157 2.2157 1.0153 1.0153 0.7390 0.7390 0.5163 0.5163 0.3718 0.3718 0.1270 0.2878 0.2480 0.2307 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59529326 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403112.76848166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.40615184 PAW double counting = 62217.83647324 -60596.42486084 entropy T*S EENTRO = -0.01566889 eigenvalues EBANDS = -2380.92464569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.60899070 eV energy without entropy = -397.59332181 energy(sigma->0) = -397.60376774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.1787553E+01 (-0.5626496E-01) number of electron 674.0000012 magnetization 36.6974256 augmentation part 200.4400200 magnetization 24.8313359 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.186391 electrons x Angstroem Tr[quadrupol] -14417.286975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001016 eV added-field ion interaction 9.907507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76465E+00 rms(broyden)= 0.76464E+00 rms(prec ) = 0.91885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7319 2.4661 2.0769 1.1822 1.1822 0.7083 0.7083 0.6403 0.6403 0.3728 0.3728 0.1270 0.3285 0.2498 0.2498 0.1863 0.2191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55876181 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403102.80376361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.29049635 PAW double counting = 62164.00788548 -60542.43564436 entropy T*S EENTRO = -0.01946128 eigenvalues EBANDS = -2393.68156593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.39654349 eV energy without entropy = -399.37708222 energy(sigma->0) = -399.39005640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.2027810E+01 (-0.5858315E-01) number of electron 674.0000012 magnetization 31.9962963 augmentation part 200.3911407 magnetization 21.0011532 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.194741 electrons x Angstroem Tr[quadrupol] -14417.468331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001109 eV added-field ion interaction 10.932338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76622E+00 rms(broyden)= 0.76622E+00 rms(prec ) = 0.92502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8242 3.4158 2.2488 1.4755 1.4755 0.6950 0.6950 0.7034 0.7034 0.5338 0.3759 0.3759 0.1270 0.3105 0.2588 0.2311 0.1864 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.58349920 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403104.31445636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.91989005 PAW double counting = 62121.07102700 -60499.31776549 entropy T*S EENTRO = -0.01648186 eigenvalues EBANDS = -2394.03681377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.42435317 eV energy without entropy = -401.40787131 energy(sigma->0) = -401.41885922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12629 total energy-change (2. order) :-0.3354303E+01 (-0.1587126E+00) number of electron 674.0000012 magnetization 26.8658316 augmentation part 200.2352400 magnetization 17.9242099 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.146211 electrons x Angstroem Tr[quadrupol] -14418.432401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000625 eV added-field ion interaction 7.335499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74092E+00 rms(broyden)= 0.74091E+00 rms(prec ) = 0.87105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 4.4509 2.4286 1.5439 1.5439 0.7026 0.7026 0.7007 0.7007 0.6139 0.3745 0.3745 0.1270 0.3404 0.2792 0.2563 0.2305 0.1864 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.98714474 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403123.10720319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.54742653 PAW double counting = 62014.07419815 -60391.74124508 entropy T*S EENTRO = -0.02537576 eigenvalues EBANDS = -2373.20034944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.77865601 eV energy without entropy = -404.75328025 energy(sigma->0) = -404.77019742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12711 total energy-change (2. order) :-0.2828228E+01 (-0.1343728E+00) number of electron 674.0000012 magnetization 25.7420068 augmentation part 200.1188421 magnetization 19.0586714 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.022376 electrons x Angstroem Tr[quadrupol] -14419.999328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.055866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62628E+00 rms(broyden)= 0.62627E+00 rms(prec ) = 0.69570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8419 4.5468 2.4514 1.5591 1.5591 0.7034 0.7034 0.7061 0.7061 0.5908 0.3743 0.3743 0.3322 0.1270 0.2639 0.2462 0.2300 0.1867 0.1839 0.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70812253 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403147.46523141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.35073128 PAW double counting = 61869.31105703 -60246.20323045 entropy T*S EENTRO = -0.02726432 eigenvalues EBANDS = -2343.96781678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.60688407 eV energy without entropy = -407.57961975 energy(sigma->0) = -407.59779596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.9072159E+00 (-0.8190943E-02) number of electron 674.0000012 magnetization 25.6204193 augmentation part 200.0869981 magnetization 19.4653996 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.016446 electrons x Angstroem Tr[quadrupol] -14420.402592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.726960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59444E+00 rms(broyden)= 0.59444E+00 rms(prec ) = 0.65360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 4.5454 2.4509 1.5587 1.5587 0.7034 0.7034 0.7061 0.7061 0.5912 0.3743 0.3743 0.3324 0.1270 0.2639 0.2457 0.2300 0.1866 0.1770 0.1706 0.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92530282 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403154.15237465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54871536 PAW double counting = 61844.12389712 -60220.90292614 entropy T*S EENTRO = -0.02720643 eigenvalues EBANDS = -2335.71625609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.51409997 eV energy without entropy = -408.48689354 energy(sigma->0) = -408.50503116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.1403604E+00 (-0.1749385E-02) number of electron 674.0000012 magnetization 25.5833456 augmentation part 200.0851159 magnetization 19.4953865 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.021680 electrons x Angstroem Tr[quadrupol] -14420.461713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.958313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59269E+00 rms(broyden)= 0.59269E+00 rms(prec ) = 0.65137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 4.5408 2.4488 1.5579 1.5579 0.7035 0.7035 0.7059 0.7059 0.5903 0.3743 0.3743 0.3319 0.2629 0.1270 0.2417 0.2297 0.1866 0.1769 0.1424 0.1424 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69394420 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403154.99467015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41889373 PAW double counting = 61842.18782469 -60218.96176287 entropy T*S EENTRO = -0.02722020 eigenvalues EBANDS = -2334.65821778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.65446034 eV energy without entropy = -408.62724014 energy(sigma->0) = -408.64538694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.2595665E-01 (-0.3163885E-03) number of electron 674.0000012 magnetization 26.4401847 augmentation part 200.0832917 magnetization 20.3729507 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.022855 electrons x Angstroem Tr[quadrupol] -14420.476787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.010254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59236E+00 rms(broyden)= 0.59236E+00 rms(prec ) = 0.65078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7948 4.5446 2.3738 1.5606 1.5606 0.7549 0.7041 0.7041 0.7027 0.7027 0.5712 0.3984 0.3984 0.3756 0.3756 0.1270 0.3296 0.2735 0.2567 0.2305 0.1864 0.1949 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64200176 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403155.15384154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39416807 PAW double counting = 61841.59963081 -60218.37111359 entropy T*S EENTRO = -0.02717584 eigenvalues EBANDS = -2334.45083470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68041699 eV energy without entropy = -408.65324115 energy(sigma->0) = -408.67135838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12498 total energy-change (2. order) : 0.3049618E+00 (-0.2608555E-02) number of electron 674.0000012 magnetization 30.6376799 augmentation part 200.0809133 magnetization 24.0324543 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.003074 electrons x Angstroem Tr[quadrupol] -14420.227414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.135869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58416E+00 rms(broyden)= 0.58416E+00 rms(prec ) = 0.64712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9212 4.9799 3.3891 2.1116 1.4891 1.4891 0.7152 0.7152 0.7330 0.7330 0.7351 0.6305 0.6305 0.3749 0.3749 0.1270 0.3546 0.2959 0.2792 0.2577 0.2306 0.1864 0.1958 0.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51640197 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403154.51525919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.70283978 PAW double counting = 61868.40618016 -60245.30940243 entropy T*S EENTRO = -0.02708042 eigenvalues EBANDS = -2335.83588307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37545514 eV energy without entropy = -408.34837473 energy(sigma->0) = -408.36642834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17474 total energy-change (2. order) : 0.1641240E+01 (-0.7599297E-01) number of electron 674.0000012 magnetization 34.6076580 augmentation part 200.1099636 magnetization 25.3139640 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.071511 electrons x Angstroem Tr[quadrupol] -14419.473692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 3.161030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51182E+00 rms(broyden)= 0.51181E+00 rms(prec ) = 0.54003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9612 4.9679 4.9878 2.0732 1.4686 1.4686 0.7130 0.7130 0.7675 0.7675 0.7245 0.7245 0.5208 0.3745 0.3745 0.1270 0.3485 0.3485 0.3149 0.2575 0.2575 0.2305 0.1864 0.1956 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81315081 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403161.13015092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.44978774 PAW double counting = 61974.13840325 -60351.58226196 entropy T*S EENTRO = -0.00914920 eigenvalues EBANDS = -2332.10074330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.73421554 eV energy without entropy = -406.72506634 energy(sigma->0) = -406.73116581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16973 total energy-change (2. order) : 0.1007712E+01 (-0.4096604E-01) number of electron 674.0000012 magnetization 30.8480331 augmentation part 200.0975004 magnetization 20.1496971 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.135685 electrons x Angstroem Tr[quadrupol] -14418.644613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction 5.997736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59610E+00 rms(broyden)= 0.59609E+00 rms(prec ) = 0.61149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 5.3898 3.1406 2.0461 1.4745 1.4745 0.7123 0.7123 0.7699 0.7699 0.8184 0.4304 0.5776 0.5776 0.3747 0.3747 0.3805 0.3805 0.1270 0.3084 0.2562 0.2562 0.2305 0.1864 0.1956 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64946835 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403162.85924304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.61202122 PAW double counting = 62035.86265524 -60413.61099916 entropy T*S EENTRO = -0.01109183 eigenvalues EBANDS = -2333.05606198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.72650315 eV energy without entropy = -405.71541131 energy(sigma->0) = -405.72280587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15923 total energy-change (2. order) :-0.1963785E+01 (-0.3128233E-01) number of electron 674.0000012 magnetization 21.4945916 augmentation part 200.0807601 magnetization 12.0127473 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.044584 electrons x Angstroem Tr[quadrupol] -14419.803175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.970778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51241E+00 rms(broyden)= 0.51241E+00 rms(prec ) = 0.53005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 6.7988 2.0349 1.6188 1.6188 1.5262 1.5262 0.7104 0.7104 0.8215 0.8215 0.7858 0.6063 0.4839 0.4839 0.3748 0.3748 0.4132 0.1270 0.3209 0.2822 0.2590 0.2305 0.2362 0.1864 0.1955 0.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.62299068 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403171.27446856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.65813872 PAW double counting = 61985.68819497 -60363.21524534 entropy T*S EENTRO = -0.00705324 eigenvalues EBANDS = -2320.84959369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.69028842 eV energy without entropy = -407.68323518 energy(sigma->0) = -407.68793734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17732 total energy-change (2. order) :-0.3494198E+01 (-0.1986885E+00) number of electron 674.0000012 magnetization 13.9242520 augmentation part 199.9918350 magnetization 8.8308445 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.227160 electrons x Angstroem Tr[quadrupol] -14423.294204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction -8.685734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54832E+00 rms(broyden)= 0.54828E+00 rms(prec ) = 0.56011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 9.1593 2.0512 1.7354 1.7354 1.6824 1.6824 1.0274 1.0274 0.7087 0.7087 0.6673 0.6673 0.5349 0.4622 0.4622 0.3751 0.3751 0.3508 0.1270 0.2989 0.2588 0.2497 0.2305 0.1955 0.1864 0.1890 0.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.96502713 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403203.42052252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41304917 PAW double counting = 61854.79762115 -60231.83786096 entropy T*S EENTRO = -0.02722244 eigenvalues EBANDS = -2278.76132564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18448608 eV energy without entropy = -411.15726363 energy(sigma->0) = -411.17541193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17134 total energy-change (2. order) :-0.1583181E+01 (-0.6670715E-01) number of electron 674.0000012 magnetization 12.9903189 augmentation part 199.5656836 magnetization 10.0828382 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.550231 electrons x Angstroem Tr[quadrupol] -14426.923723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008857 eV added-field ion interaction -12.830393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68875E+00 rms(broyden)= 0.68766E+00 rms(prec ) = 0.73645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9906 9.3823 2.0788 1.7288 1.7288 1.7460 1.7460 1.0097 1.0097 0.7088 0.7088 0.6819 0.6819 0.5310 0.4556 0.4556 0.3750 0.3750 0.3501 0.1270 0.2993 0.2584 0.2500 0.2305 0.1864 0.1952 0.1926 0.1572 0.0866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.81302126 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403239.02324652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08433903 PAW double counting = 61755.26720492 -60131.97096109 entropy T*S EENTRO = -0.00167250 eigenvalues EBANDS = -2239.62310040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76766726 eV energy without entropy = -412.76599475 energy(sigma->0) = -412.76710976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12814 total energy-change (2. order) :-0.4267925E+00 (-0.3083436E-02) number of electron 674.0000012 magnetization 5.7459500 augmentation part 199.7486364 magnetization 3.3368537 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.570943 electrons x Angstroem Tr[quadrupol] -14426.990684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009536 eV added-field ion interaction -13.313376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53497E+00 rms(broyden)= 0.53489E+00 rms(prec ) = 0.55746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0943 12.5896 1.9921 1.9381 1.9381 1.6273 1.6273 1.0936 1.0936 0.7082 0.7082 0.6233 0.6233 0.6028 0.5004 0.5004 0.3748 0.3748 0.3984 0.1270 0.3291 0.3035 0.2562 0.2562 0.2299 0.2183 0.1864 0.1956 0.1569 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.32935806 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403233.18374376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63393535 PAW double counting = 61738.37335730 -60115.00885585 entropy T*S EENTRO = -0.00606879 eigenvalues EBANDS = -2245.01919007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.19445972 eV energy without entropy = -413.18839093 energy(sigma->0) = -413.19243679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16456 total energy-change (2. order) :-0.1027398E+01 (-0.3598309E-01) number of electron 674.0000012 magnetization 4.9117704 augmentation part 199.1919360 magnetization 4.4053499 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.802648 electrons x Angstroem Tr[quadrupol] -14430.283620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018847 eV added-field ion interaction -13.926737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84153E+00 rms(broyden)= 0.84028E+00 rms(prec ) = 0.98111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 12.6939 1.9923 1.9517 1.9517 1.6156 1.6156 1.0895 1.0895 0.7082 0.7082 0.6203 0.6203 0.6131 0.5047 0.5047 0.3748 0.3748 0.3989 0.3302 0.1270 0.3028 0.2566 0.2566 0.2298 0.2212 0.1864 0.1956 0.0302 0.1569 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.70668675 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403261.91614812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05973999 PAW double counting = 61704.06642557 -60080.91976975 entropy T*S EENTRO = 0.03070162 eigenvalues EBANDS = -2215.93624166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22185756 eV energy without entropy = -414.25255918 energy(sigma->0) = -414.23209143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11629 total energy-change (2. order) : 0.5377546E+00 (-0.1334479E-02) number of electron 674.0000012 magnetization 4.5532771 augmentation part 199.2917445 magnetization 3.9009274 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.764899 electrons x Angstroem Tr[quadrupol] -14428.969351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017116 eV added-field ion interaction -40.657714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78057E+00 rms(broyden)= 0.78056E+00 rms(prec ) = 0.91455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0962 13.6977 2.1763 2.1763 1.9633 1.5281 1.5281 0.8986 0.8986 0.8722 0.8722 0.7102 0.7102 0.7050 0.5485 0.4877 0.4877 0.3750 0.3750 0.4027 0.3432 0.3018 0.1270 0.2596 0.2500 0.2307 0.1954 0.1865 0.1796 0.1572 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.97744075 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403256.13045265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39876810 PAW double counting = 61696.03341358 -60072.92360056 entropy T*S EENTRO = 0.02628478 eigenvalues EBANDS = -2194.75270501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68410296 eV energy without entropy = -413.71038774 energy(sigma->0) = -413.69286455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13139 total energy-change (2. order) : 0.1405734E-01 (-0.2878128E-02) number of electron 674.0000012 magnetization 3.6024009 augmentation part 199.9643602 magnetization 2.9070169 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.694438 electrons x Angstroem Tr[quadrupol] -14427.597428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014108 eV added-field ion interaction -49.343997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36828E+00 rms(broyden)= 0.36488E+00 rms(prec ) = 0.42408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 17.0989 2.2052 2.2052 1.7522 1.4649 1.4649 1.3147 1.3147 0.9884 0.9884 0.7086 0.7086 0.6046 0.5785 0.5785 0.4928 0.4928 0.3749 0.3749 0.3601 0.3245 0.1270 0.2912 0.2610 0.2482 0.2307 0.1864 0.1955 0.1896 0.1896 0.1568 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.29416600 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403234.26077987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07776280 PAW double counting = 61726.73853971 -60103.95556554 entropy T*S EENTRO = 0.00491217 eigenvalues EBANDS = -2207.25582894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67004562 eV energy without entropy = -413.67495779 energy(sigma->0) = -413.67168301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14722 total energy-change (2. order) :-0.1157986E+01 (-0.5284015E-02) number of electron 674.0000012 magnetization 2.8726254 augmentation part 199.8693158 magnetization 2.2126493 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.707471 electrons x Angstroem Tr[quadrupol] -14427.551377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014642 eV added-field ion interaction -56.602508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38468E+00 rms(broyden)= 0.38462E+00 rms(prec ) = 0.44403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 19.0809 2.1393 2.1393 1.7354 1.7354 1.5920 1.4222 1.4222 0.9225 0.9225 0.7085 0.7085 0.6068 0.6068 0.6129 0.4865 0.4865 0.3749 0.3749 0.3829 0.3398 0.1270 0.2982 0.2567 0.2567 0.2322 0.2328 0.1864 0.1956 0.1824 0.1824 0.1570 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.03512057 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403232.37482995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78956061 PAW double counting = 61770.14336114 -60147.85916416 entropy T*S EENTRO = 0.00372063 eigenvalues EBANDS = -2201.25254863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82803173 eV energy without entropy = -414.83175237 energy(sigma->0) = -414.82927194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13087 total energy-change (2. order) :-0.5026467E+00 (-0.2455061E-02) number of electron 674.0000012 magnetization 1.8239888 augmentation part 199.9770990 magnetization 1.5015017 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.712127 electrons x Angstroem Tr[quadrupol] -14427.488465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014836 eV added-field ion interaction -54.850326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27645E+00 rms(broyden)= 0.27627E+00 rms(prec ) = 0.32859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 21.0793 2.1489 2.1489 1.9240 1.9240 1.4086 1.4086 1.5338 0.8825 0.8825 0.7085 0.7085 0.6923 0.6923 0.6304 0.4788 0.4788 0.4673 0.3749 0.3749 0.3466 0.3145 0.1270 0.2833 0.2651 0.2471 0.2310 0.1980 0.1965 0.1864 0.1797 0.1797 0.1571 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.78710868 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403221.80296371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12887527 PAW double counting = 61785.75741244 -60163.71662574 entropy T*S EENTRO = 0.00410931 eigenvalues EBANDS = -2213.17534270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33067841 eV energy without entropy = -415.33478772 energy(sigma->0) = -415.33204818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12446 total energy-change (2. order) :-0.3515987E+00 (-0.1638881E-02) number of electron 674.0000012 magnetization 1.1380112 augmentation part 200.0443593 magnetization 1.0836464 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.709400 electrons x Angstroem Tr[quadrupol] -14427.303793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014722 eV added-field ion interaction -54.640290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23247E+00 rms(broyden)= 0.23240E+00 rms(prec ) = 0.28153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 22.1048 2.3861 2.3861 1.7629 1.7629 1.4188 1.4188 1.5577 0.9167 0.9167 0.7092 0.7092 0.7447 0.7447 0.6337 0.4755 0.4755 0.3750 0.3750 0.4495 0.3728 0.3728 0.3052 0.1270 0.2653 0.2653 0.2464 0.2307 0.1955 0.1864 0.1893 0.1893 0.1572 0.1655 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.99725890 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403207.85355709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63157167 PAW double counting = 61779.45335899 -60157.52222420 entropy T*S EENTRO = 0.00448910 eigenvalues EBANDS = -2227.07992246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68227706 eV energy without entropy = -415.68676616 energy(sigma->0) = -415.68377343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.1399891E+00 (-0.9645717E-03) number of electron 674.0000012 magnetization 1.1329268 augmentation part 200.0766435 magnetization 1.2088005 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.706435 electrons x Angstroem Tr[quadrupol] -14427.126342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014600 eV added-field ion interaction -52.304164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18548E+00 rms(broyden)= 0.18547E+00 rms(prec ) = 0.22199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 22.2977 2.4893 2.4893 1.6800 1.6800 1.6779 1.4291 1.4291 0.9279 0.9279 0.7097 0.7097 0.7709 0.7709 0.6433 0.4828 0.4828 0.4673 0.4673 0.3749 0.3749 0.3765 0.3243 0.2916 0.1270 0.2571 0.2525 0.2319 0.2319 0.1955 0.1864 0.1907 0.1907 0.1571 0.1632 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.33350697 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403195.03157789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34951041 PAW double counting = 61778.39693686 -60156.58533461 entropy T*S EENTRO = 0.00448794 eigenvalues EBANDS = -2241.97654391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82226617 eV energy without entropy = -415.82675411 energy(sigma->0) = -415.82376215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.1597582E+00 (-0.3120285E-03) number of electron 674.0000012 magnetization 1.3174949 augmentation part 200.0872838 magnetization 1.3864488 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.695555 electrons x Angstroem Tr[quadrupol] -14426.926126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014153 eV added-field ion interaction -49.423380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15950E+00 rms(broyden)= 0.15949E+00 rms(prec ) = 0.18754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 22.2177 2.5268 2.5268 1.7486 1.6771 1.6771 1.4311 1.4311 0.9418 0.9418 0.7100 0.7100 0.7988 0.7988 0.6445 0.5000 0.5000 0.5206 0.5206 0.3749 0.3749 0.4049 0.3352 0.1270 0.2996 0.2719 0.2719 0.2484 0.2484 0.2304 0.1955 0.1864 0.1885 0.1885 0.1572 0.1634 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.21473755 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403186.30116184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12967205 PAW double counting = 61783.04944632 -60161.28063912 entropy T*S EENTRO = 0.00433325 eigenvalues EBANDS = -2253.48516067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98202441 eV energy without entropy = -415.98635766 energy(sigma->0) = -415.98346883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10639 total energy-change (2. order) :-0.1367859E+00 (-0.2559828E-03) number of electron 674.0000012 magnetization 1.5768708 augmentation part 200.0915935 magnetization 1.5952789 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.673386 electrons x Angstroem Tr[quadrupol] -14426.646080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013266 eV added-field ion interaction -45.839021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14388E+00 rms(broyden)= 0.14388E+00 rms(prec ) = 0.16853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 22.1399 2.5147 2.5147 1.7789 1.7789 1.7937 1.4249 1.4249 1.0175 1.0175 0.9265 0.9265 0.7091 0.7091 0.6310 0.6310 0.6152 0.4840 0.4840 0.4685 0.3749 0.3749 0.3456 0.3456 0.2996 0.1270 0.2617 0.2617 0.2420 0.2309 0.2040 0.1956 0.1864 0.1871 0.1871 0.1571 0.1629 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.79998392 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403176.14504964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94746291 PAW double counting = 61790.12580837 -60168.39746331 entropy T*S EENTRO = 0.00304562 eigenvalues EBANDS = -2267.13934626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11881035 eV energy without entropy = -416.12185596 energy(sigma->0) = -416.11982555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.9501490E-01 (-0.4640639E-03) number of electron 674.0000012 magnetization 1.5350956 augmentation part 200.1018020 magnetization 1.4647272 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.630174 electrons x Angstroem Tr[quadrupol] -14425.964616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011618 eV added-field ion interaction -42.897455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12753E+00 rms(broyden)= 0.12753E+00 rms(prec ) = 0.14991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 22.2068 2.5550 2.5550 1.9085 1.9085 1.6821 1.4234 1.4234 1.2185 1.2185 0.9366 0.9366 0.7090 0.7090 0.6629 0.6629 0.5676 0.4827 0.4827 0.5154 0.3749 0.3749 0.3850 0.3639 0.3114 0.2862 0.1270 0.2611 0.2516 0.2368 0.2310 0.1896 0.1896 0.1955 0.1864 0.1571 0.1636 0.1636 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.74319860 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403158.50842530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78773725 PAW double counting = 61798.89417662 -60177.24287504 entropy T*S EENTRO = 0.00173558 eigenvalues EBANDS = -2287.57612100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21382524 eV energy without entropy = -416.21556082 energy(sigma->0) = -416.21440377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11965 total energy-change (2. order) :-0.6304608E-01 (-0.5615744E-03) number of electron 674.0000012 magnetization 1.4499335 augmentation part 200.1342304 magnetization 1.3438583 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.576968 electrons x Angstroem Tr[quadrupol] -14425.139625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009739 eV added-field ion interaction -37.554107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96414E-01 rms(broyden)= 0.96408E-01 rms(prec ) = 0.11102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 22.3039 2.7173 2.7173 2.0478 2.0478 1.7507 1.4257 1.4257 1.2415 1.2415 0.9172 0.9172 0.7091 0.7091 0.7326 0.7326 0.5805 0.5486 0.5486 0.4850 0.4850 0.3749 0.3749 0.3584 0.3471 0.3035 0.1270 0.2811 0.2618 0.2485 0.2308 0.2369 0.1955 0.1864 0.1896 0.1896 0.1571 0.1637 0.1637 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.08842482 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403132.98319459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63044384 PAW double counting = 61802.47836291 -60180.94530843 entropy T*S EENTRO = 0.00151696 eigenvalues EBANDS = -2318.23386488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27687132 eV energy without entropy = -416.27838828 energy(sigma->0) = -416.27737698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.9362067E-01 (-0.4645351E-03) number of electron 674.0000012 magnetization 1.2707392 augmentation part 200.1565540 magnetization 1.1378876 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.529755 electrons x Angstroem Tr[quadrupol] -14424.439669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008210 eV added-field ion interaction -31.319912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72142E-01 rms(broyden)= 0.72138E-01 rms(prec ) = 0.78202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 22.4232 2.9310 2.9310 2.2706 2.2706 1.8367 1.4261 1.4261 1.2848 1.2848 0.9085 0.9085 0.7092 0.7092 0.7581 0.7581 0.6146 0.5818 0.5818 0.4853 0.4853 0.3749 0.3749 0.3821 0.3598 0.3190 0.2981 0.1270 0.2738 0.2632 0.2486 0.2308 0.2357 0.1955 0.1864 0.1897 0.1897 0.1571 0.1637 0.1637 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.32414917 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403110.97422922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47897918 PAW double counting = 61804.62145858 -60183.16222782 entropy T*S EENTRO = 0.00139925 eigenvalues EBANDS = -2346.34676918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37049199 eV energy without entropy = -416.37189124 energy(sigma->0) = -416.37095841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12938 total energy-change (2. order) :-0.1076108E+00 (-0.9711460E-03) number of electron 674.0000012 magnetization 1.0711310 augmentation part 200.1841089 magnetization 0.9078487 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.433971 electrons x Angstroem Tr[quadrupol] -14423.020154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005510 eV added-field ion interaction -24.362230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53954E-01 rms(broyden)= 0.53948E-01 rms(prec ) = 0.57040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 22.5514 3.7623 2.8770 2.3871 2.3871 1.8321 1.4259 1.4259 1.3669 1.3669 0.8988 0.8988 0.7092 0.7092 0.7573 0.7573 0.6421 0.6421 0.5928 0.5928 0.4856 0.4856 0.3749 0.3749 0.3703 0.3516 0.3090 0.1270 0.2846 0.2637 0.2620 0.2479 0.2307 0.2349 0.1955 0.1864 0.1896 0.1896 0.1571 0.1637 0.1637 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.28453174 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403074.17433994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29479132 PAW double counting = 61811.19140746 -60189.82845332 entropy T*S EENTRO = 0.00125195 eigenvalues EBANDS = -2389.93404007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47810282 eV energy without entropy = -416.47935476 energy(sigma->0) = -416.47852013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12697 total energy-change (2. order) :-0.9869613E-01 (-0.8527281E-03) number of electron 674.0000012 magnetization 0.8515415 augmentation part 200.2007044 magnetization 0.6801719 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.341208 electrons x Angstroem Tr[quadrupol] -14421.671165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003406 eV added-field ion interaction -17.118635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51335E-01 rms(broyden)= 0.51331E-01 rms(prec ) = 0.55779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 22.6960 5.0177 2.8980 2.3095 2.3095 1.4252 1.4252 1.5690 1.4801 1.4801 1.0439 0.8889 0.8889 0.7092 0.7092 0.8377 0.7167 0.7167 0.5719 0.5719 0.4851 0.4851 0.3749 0.3749 0.4384 0.3468 0.3468 0.3074 0.1270 0.2876 0.2584 0.2564 0.2462 0.2307 0.2356 0.1955 0.1864 0.1896 0.1896 0.1571 0.1637 0.1637 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.53023017 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403039.36188866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12879813 PAW double counting = 61822.52947121 -60201.25096112 entropy T*S EENTRO = 0.00090144 eigenvalues EBANDS = -2431.84009815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57679895 eV energy without entropy = -416.57770039 energy(sigma->0) = -416.57709943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12372 total energy-change (2. order) :-0.1143835E+00 (-0.7723056E-03) number of electron 674.0000012 magnetization 0.4672536 augmentation part 200.2096527 magnetization 0.3164784 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.271426 electrons x Angstroem Tr[quadrupol] -14420.573040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002155 eV added-field ion interaction -11.997987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50542E-01 rms(broyden)= 0.50540E-01 rms(prec ) = 0.55773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 23.0183 6.3123 2.7720 2.2980 2.2980 1.4237 1.4237 1.6658 1.6658 1.4684 1.4684 0.9071 0.9071 0.7092 0.7092 0.7629 0.7629 0.6738 0.5975 0.5975 0.5429 0.4855 0.4855 0.3749 0.3749 0.3644 0.3644 0.3188 0.3003 0.1270 0.2824 0.2609 0.2520 0.2437 0.2307 0.2361 0.1955 0.1864 0.1896 0.1896 0.1571 0.1637 0.1637 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65212835 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403012.69331931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95144566 PAW double counting = 61835.27415608 -60214.07686572 entropy T*S EENTRO = 0.00069801 eigenvalues EBANDS = -2463.48617361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69118249 eV energy without entropy = -416.69188050 energy(sigma->0) = -416.69141516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.7105341E-01 (-0.5660840E-03) number of electron 674.0000012 magnetization -0.4057961 augmentation part 200.2174868 magnetization -0.4788439 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.253867 electrons x Angstroem Tr[quadrupol] -14420.157123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001885 eV added-field ion interaction -8.949496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40031E-01 rms(broyden)= 0.40031E-01 rms(prec ) = 0.43152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 23.7465 4.1820 2.8927 2.0572 2.0572 1.4639 1.4639 1.5228 1.5228 0.9330 0.9330 0.8559 0.8559 0.6186 0.6186 0.5761 0.5761 0.4871 0.4871 0.4554 0.4554 0.3674 0.3336 0.3336 0.3161 0.3011 0.2805 0.1662 0.1662 0.1414 0.2506 0.2503 0.2364 0.2314 0.1568 0.1642 0.1697 0.1856 0.1888 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70088897 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403000.74630816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83638098 PAW double counting = 61836.09411713 -60214.90453486 entropy T*S EENTRO = 0.00037696 eigenvalues EBANDS = -2478.42990496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76223590 eV energy without entropy = -416.76261286 energy(sigma->0) = -416.76236156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13121 total energy-change (2. order) : 0.2523754E-01 (-0.1156572E-02) number of electron 674.0000012 magnetization -0.2158284 augmentation part 200.2131870 magnetization -0.0770736 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.330590 electrons x Angstroem Tr[quadrupol] -14421.026022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003197 eV added-field ion interaction -12.640526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42271E-01 rms(broyden)= 0.42268E-01 rms(prec ) = 0.44402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 23.6066 4.8166 2.7966 2.0757 2.0757 1.4448 1.4448 1.5552 1.5552 0.9347 0.9347 0.9143 0.9143 0.6093 0.6093 0.5708 0.5708 0.4892 0.4892 0.5244 0.4828 0.3668 0.3668 0.3185 0.3185 0.3163 0.2932 0.1407 0.1675 0.1675 0.2713 0.2503 0.2507 0.2366 0.2314 0.1570 0.1628 0.1691 0.1847 0.1876 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.00854735 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403020.30707167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87934760 PAW double counting = 61816.98234137 -60195.65006791 entropy T*S EENTRO = 0.00140973 eigenvalues EBANDS = -2455.33825289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73699836 eV energy without entropy = -416.73840809 energy(sigma->0) = -416.73746827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11020 total energy-change (2. order) :-0.4584183E-01 (-0.2171704E-03) number of electron 674.0000012 magnetization 0.1705038 augmentation part 200.2066525 magnetization 0.2666756 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.314756 electrons x Angstroem Tr[quadrupol] -14420.665657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002898 eV added-field ion interaction -12.035084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30281E-01 rms(broyden)= 0.30281E-01 rms(prec ) = 0.34909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 23.3636 6.1624 2.8347 2.1606 2.1606 2.0552 1.4679 1.4679 1.2585 1.2585 0.9337 0.9337 0.8327 0.8327 0.6056 0.6056 0.5396 0.5396 0.4881 0.4881 0.5542 0.4949 0.3719 0.3719 0.3301 0.3301 0.3158 0.1399 0.1683 0.1683 0.2941 0.2714 0.2509 0.2491 0.2365 0.2315 0.1568 0.1644 0.1699 0.1855 0.1883 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.61428871 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403015.11726279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84575026 PAW double counting = 61820.46151662 -60199.12837323 entropy T*S EENTRO = 0.00131848 eigenvalues EBANDS = -2461.14682630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78284019 eV energy without entropy = -416.78415867 energy(sigma->0) = -416.78327968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12239 total energy-change (2. order) :-0.8332756E-01 (-0.5208638E-03) number of electron 674.0000012 magnetization 0.2165826 augmentation part 200.1882226 magnetization 0.2187786 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.305634 electrons x Angstroem Tr[quadrupol] -14420.291261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002733 eV added-field ion interaction -11.686296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23827E-01 rms(broyden)= 0.23826E-01 rms(prec ) = 0.28951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 23.4472 7.4032 2.9162 2.1678 2.1678 2.1286 1.4661 1.4661 1.3492 1.3492 0.9373 0.9373 0.8705 0.8705 0.6050 0.6050 0.5446 0.5446 0.4844 0.4844 0.5650 0.4850 0.3767 0.3767 0.3323 0.3323 0.3289 0.3158 0.2930 0.1402 0.1679 0.1679 0.2693 0.2509 0.2491 0.2364 0.2315 0.1568 0.1641 0.1698 0.1853 0.1881 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.96324204 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403012.41321132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79756939 PAW double counting = 61826.27747597 -60204.94159887 entropy T*S EENTRO = 0.00094386 eigenvalues EBANDS = -2464.23733687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86616775 eV energy without entropy = -416.86711161 energy(sigma->0) = -416.86648237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11175 total energy-change (2. order) :-0.3804362E-01 (-0.1495393E-03) number of electron 674.0000012 magnetization 0.0503768 augmentation part 200.1827507 magnetization 0.0267965 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.305156 electrons x Angstroem Tr[quadrupol] -14419.589217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002724 eV added-field ion interaction -21.683130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18400E-01 rms(broyden)= 0.18399E-01 rms(prec ) = 0.21094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 23.6707 8.1534 2.9033 2.1552 2.1552 2.0657 1.4491 1.4491 1.4341 1.4341 0.9378 0.9378 0.8877 0.8877 0.5795 0.5795 0.5998 0.5998 0.5786 0.5786 0.4778 0.4778 0.4851 0.3638 0.3638 0.3417 0.3417 0.3163 0.1402 0.1668 0.1668 0.2949 0.2878 0.1568 0.1640 0.1699 0.1853 0.1883 0.1956 0.2314 0.2364 0.2487 0.2511 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.96641717 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403010.39858103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76560019 PAW double counting = 61826.65942362 -60205.32536587 entropy T*S EENTRO = 0.00078452 eigenvalues EBANDS = -2456.25923803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90421137 eV energy without entropy = -416.90499589 energy(sigma->0) = -416.90447288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10539 total energy-change (2. order) :-0.2592467E-01 (-0.5003638E-04) number of electron 674.0000012 magnetization -0.1187874 augmentation part 200.1877042 magnetization -0.1168602 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.310326 electrons x Angstroem Tr[quadrupol] -14419.271352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002817 eV added-field ion interaction -26.679972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12473E-01 rms(broyden)= 0.12473E-01 rms(prec ) = 0.13508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 19.2540 5.8284 2.3712 1.6292 1.6292 2.0404 1.7500 1.7500 1.6487 0.7976 0.7976 0.7825 0.7825 0.6319 0.6319 0.4661 0.4661 0.5356 0.5356 0.4763 0.3729 0.3729 0.3546 0.1305 0.3278 0.3036 0.2961 0.1571 0.2004 0.2004 0.1653 0.1726 0.1973 0.1973 0.2195 0.2704 0.2474 0.2474 0.2579 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.96948168 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403008.05507484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72450934 PAW double counting = 61823.55977430 -60202.22786775 entropy T*S EENTRO = 0.00070456 eigenvalues EBANDS = -2453.58841137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93013604 eV energy without entropy = -416.93084060 energy(sigma->0) = -416.93037089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10726 total energy-change (2. order) :-0.2289054E-01 (-0.4606026E-04) number of electron 674.0000012 magnetization -0.0245686 augmentation part 200.1936247 magnetization 0.0081560 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.318416 electrons x Angstroem Tr[quadrupol] -14419.726088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002966 eV added-field ion interaction -18.825260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11113E-01 rms(broyden)= 0.11113E-01 rms(prec ) = 0.11775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 19.1377 6.6888 1.6272 1.6272 2.4452 1.9990 1.9990 1.7537 1.7537 0.8166 0.8166 0.8883 0.7276 0.7276 0.6021 0.6021 0.4688 0.4688 0.5431 0.5030 0.3998 0.3719 0.3719 0.3472 0.1298 0.3186 0.1982 0.1982 0.1572 0.1651 0.1724 0.2969 0.2931 0.1955 0.1955 0.2149 0.2637 0.2518 0.2518 0.2400 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.82404439 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403007.85839123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68934305 PAW double counting = 61819.56079721 -60198.22002436 entropy T*S EENTRO = 0.00081936 eigenvalues EBANDS = -2461.63636305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95302658 eV energy without entropy = -416.95384594 energy(sigma->0) = -416.95329970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.4728552E-01 (-0.7634599E-04) number of electron 674.0000012 magnetization -0.0062579 augmentation part 200.1900023 magnetization 0.0070373 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.323983 electrons x Angstroem Tr[quadrupol] -14419.967937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003071 eV added-field ion interaction -13.354551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67300E-02 rms(broyden)= 0.67295E-02 rms(prec ) = 0.76346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 19.2098 7.2759 2.4359 2.1387 2.1387 1.6182 1.6182 1.7470 1.7470 1.0723 0.8151 0.8151 0.7335 0.7335 0.6318 0.6318 0.6070 0.4675 0.4675 0.4995 0.4544 0.3766 0.3766 0.3550 0.1269 0.3376 0.1573 0.1982 0.1982 0.1652 0.1724 0.3114 0.1959 0.1959 0.2970 0.2898 0.2153 0.2613 0.2525 0.2525 0.2412 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.29464959 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403008.13411595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64803241 PAW double counting = 61820.25210544 -60198.90292320 entropy T*S EENTRO = 0.00078824 eigenvalues EBANDS = -2466.84559668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00031209 eV energy without entropy = -417.00110034 energy(sigma->0) = -417.00057484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) :-0.2747940E-01 (-0.2819252E-04) number of electron 674.0000012 magnetization -0.0303560 augmentation part 200.1892284 magnetization -0.0239428 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.328540 electrons x Angstroem Tr[quadrupol] -14419.652826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003158 eV added-field ion interaction -19.423783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52400E-02 rms(broyden)= 0.52396E-02 rms(prec ) = 0.63382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 19.4956 7.6952 2.3901 2.3901 2.1951 1.6095 1.6095 1.7636 1.7636 1.3759 0.8166 0.8166 0.7503 0.7503 0.7218 0.6125 0.6125 0.4704 0.4704 0.5081 0.4961 0.4044 0.3776 0.3776 0.3517 0.1260 0.3216 0.1573 0.1982 0.1982 0.1652 0.1723 0.3058 0.2958 0.1954 0.1954 0.2138 0.2823 0.2600 0.2535 0.2535 0.2402 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.22533029 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403008.31077261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62166376 PAW double counting = 61820.21282962 -60198.86034926 entropy T*S EENTRO = 0.00076241 eigenvalues EBANDS = -2460.60400376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02779149 eV energy without entropy = -417.02855391 energy(sigma->0) = -417.02804563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9754 total energy-change (2. order) :-0.1628550E-01 (-0.1598813E-04) number of electron 674.0000012 magnetization -0.0129616 augmentation part 200.1901700 magnetization -0.0048437 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.334788 electrons x Angstroem Tr[quadrupol] -14419.631824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003279 eV added-field ion interaction -20.792055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43082E-02 rms(broyden)= 0.43079E-02 rms(prec ) = 0.49089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 19.4111 8.4918 2.5967 2.5464 1.5955 1.5955 2.0722 1.7831 1.7831 1.5543 0.8209 0.8209 0.7866 0.7866 0.7473 0.6433 0.6433 0.5740 0.5740 0.4663 0.4663 0.4850 0.4069 0.1309 0.3628 0.3508 0.1749 0.1749 0.1572 0.3246 0.3185 0.2973 0.2973 0.1652 0.1740 0.1952 0.2053 0.2123 0.2786 0.2610 0.2496 0.2496 0.2423 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.85693677 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403009.08598701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60481637 PAW double counting = 61819.68049258 -60198.32735996 entropy T*S EENTRO = 0.00082382 eigenvalues EBANDS = -2458.46054760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04407699 eV energy without entropy = -417.04490081 energy(sigma->0) = -417.04435159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9733 total energy-change (2. order) :-0.6365567E-02 (-0.1247437E-04) number of electron 674.0000012 magnetization -0.0078119 augmentation part 200.1896995 magnetization -0.0039083 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.341869 electrons x Angstroem Tr[quadrupol] -14419.734133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003419 eV added-field ion interaction -20.211848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35313E-02 rms(broyden)= 0.35310E-02 rms(prec ) = 0.40265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1203 13.4381 5.9080 2.8422 2.3740 1.6158 1.6158 1.7767 1.7767 1.0759 1.0759 0.8723 0.8723 0.7361 0.6431 0.6431 0.6410 0.5729 0.4801 0.4801 0.4596 0.3941 0.3603 0.1334 0.3364 0.3144 0.3144 0.1698 0.1698 0.1567 0.1651 0.1780 0.1958 0.2940 0.2200 0.2387 0.2387 0.2732 0.2672 0.2489 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.43700381 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403010.66208726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60103544 PAW double counting = 61819.44750660 -60198.09329152 entropy T*S EENTRO = 0.00080091 eigenvalues EBANDS = -2457.46815857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05044256 eV energy without entropy = -417.05124346 energy(sigma->0) = -417.05070952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8649 total energy-change (2. order) :-0.1824741E-02 (-0.5179382E-05) number of electron 674.0000012 magnetization -0.0006276 augmentation part 200.1892746 magnetization 0.0020164 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.346781 electrons x Angstroem Tr[quadrupol] -14419.833012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003518 eV added-field ion interaction -19.467559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36211E-02 rms(broyden)= 0.36208E-02 rms(prec ) = 0.41078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 13.4901 6.3721 2.9065 2.4242 1.6245 1.6245 1.8837 1.3803 1.3803 1.0909 0.8914 0.8914 0.7133 0.6624 0.6624 0.6610 0.5743 0.4823 0.4823 0.4687 0.3991 0.3761 0.3363 0.3180 0.3180 0.1316 0.1771 0.1771 0.1566 0.1649 0.1757 0.1975 0.2923 0.2878 0.2062 0.2698 0.2395 0.2395 0.2487 0.2445 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.18119329 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403011.95036562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60071108 PAW double counting = 61819.41744736 -60198.06349514 entropy T*S EENTRO = 0.00078781 eigenvalues EBANDS = -2456.92529413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05226730 eV energy without entropy = -417.05305511 energy(sigma->0) = -417.05252990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7407 total energy-change (2. order) :-0.9076445E-03 (-0.2198870E-05) number of electron 674.0000012 magnetization -0.0026462 augmentation part 200.1888763 magnetization -0.0022710 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.348944 electrons x Angstroem Tr[quadrupol] -14419.903330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003562 eV added-field ion interaction -18.547856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25151E-02 rms(broyden)= 0.25148E-02 rms(prec ) = 0.29288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1421 13.5033 7.2564 3.1497 2.5019 1.6351 1.6351 1.9475 1.4407 1.4407 1.0869 0.9089 0.9089 0.9184 0.7025 0.6126 0.6126 0.6003 0.6003 0.4835 0.4835 0.4513 0.3895 0.3733 0.1316 0.3309 0.3151 0.1566 0.1772 0.1772 0.1656 0.1812 0.1812 0.2960 0.2925 0.2103 0.2103 0.2690 0.2690 0.2343 0.2343 0.2489 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.10085229 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403012.47967215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60062417 PAW double counting = 61819.47504593 -60198.12130957 entropy T*S EENTRO = 0.00079399 eigenvalues EBANDS = -2457.31625764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05317494 eV energy without entropy = -417.05396893 energy(sigma->0) = -417.05343960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7321 total energy-change (2. order) :-0.8607112E-03 (-0.2235463E-05) number of electron 674.0000012 magnetization -0.0015931 augmentation part 200.1887687 magnetization -0.0011275 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.352256 electrons x Angstroem Tr[quadrupol] -14419.990948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003630 eV added-field ion interaction -17.672950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20660E-02 rms(broyden)= 0.20657E-02 rms(prec ) = 0.24062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 13.5128 7.5161 3.2266 2.4983 1.6324 1.6324 1.9239 1.5612 1.5612 1.0673 1.0673 0.8956 0.8956 0.7129 0.6301 0.6301 0.5971 0.5971 0.4828 0.4828 0.4776 0.4386 0.3649 0.3649 0.3319 0.3319 0.1313 0.1685 0.1685 0.1564 0.1650 0.1708 0.1797 0.1936 0.3002 0.2857 0.2281 0.2674 0.2674 0.2415 0.2415 0.2496 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.97569108 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403013.31402951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60053770 PAW double counting = 61819.35403674 -60197.99978688 entropy T*S EENTRO = 0.00079065 eigenvalues EBANDS = -2457.35802348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05403565 eV energy without entropy = -417.05482631 energy(sigma->0) = -417.05429920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6221 total energy-change (2. order) :-0.3272914E-03 (-0.7261222E-06) number of electron 674.0000012 magnetization 0.0026589 augmentation part 200.1887249 magnetization 0.0025759 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.353834 electrons x Angstroem Tr[quadrupol] -14420.009221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003663 eV added-field ion interaction -17.752103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18515E-02 rms(broyden)= 0.18512E-02 rms(prec ) = 0.21738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 13.4688 7.9563 3.3457 2.4801 1.6480 1.6480 1.9505 1.8094 1.4287 1.4287 1.0503 0.8944 0.8944 0.7690 0.6552 0.6552 0.6224 0.6224 0.4835 0.4835 0.5623 0.4533 0.3745 0.3745 0.1319 0.3275 0.3275 0.1658 0.1658 0.1563 0.1650 0.1736 0.1796 0.1953 0.3052 0.2361 0.2361 0.2861 0.2788 0.2674 0.2576 0.2380 0.2491 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.89650502 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403013.73615773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60079311 PAW double counting = 61819.27277164 -60197.91861485 entropy T*S EENTRO = 0.00079490 eigenvalues EBANDS = -2456.85720307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05436294 eV energy without entropy = -417.05515784 energy(sigma->0) = -417.05462791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6771 total energy-change (2. order) :-0.3370547E-03 (-0.1126004E-05) number of electron 674.0000012 magnetization -0.0054701 augmentation part 200.1884445 magnetization -0.0065382 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.356282 electrons x Angstroem Tr[quadrupol] -14419.981459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003714 eV added-field ion interaction -18.937913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16302E-02 rms(broyden)= 0.16298E-02 rms(prec ) = 0.19003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 11.7166 6.9080 3.1972 2.0555 2.0555 1.4548 1.4548 1.5244 1.5244 1.2007 0.8988 0.8988 0.8161 0.7145 0.7145 0.5545 0.5545 0.4903 0.4903 0.4749 0.3719 0.3719 0.3626 0.1253 0.1253 0.3192 0.1593 0.1647 0.1647 0.1754 0.1833 0.2186 0.2911 0.2779 0.2421 0.2421 0.2656 0.2543 0.2600 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.71064480 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403014.38863359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60128074 PAW double counting = 61819.18571119 -60197.83111503 entropy T*S EENTRO = 0.00079022 eigenvalues EBANDS = -2455.02012638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05470000 eV energy without entropy = -417.05549022 energy(sigma->0) = -417.05496340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5893 total energy-change (2. order) :-0.8528014E-04 (-0.6625248E-06) number of electron 674.0000012 magnetization -0.0016279 augmentation part 200.1884855 magnetization -0.0010327 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.357905 electrons x Angstroem Tr[quadrupol] -14419.946603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003747 eV added-field ion interaction -20.092022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13682E-02 rms(broyden)= 0.13678E-02 rms(prec ) = 0.16012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1137 11.7321 7.1587 3.2042 2.3602 1.5142 1.5142 1.8421 1.7291 1.3679 1.3679 0.8471 0.8471 0.8478 0.7364 0.7364 0.5977 0.5977 0.5240 0.4620 0.4620 0.0707 0.4098 0.3681 0.3681 0.3666 0.1287 0.3310 0.1632 0.1666 0.1666 0.1784 0.1832 0.2958 0.2755 0.2512 0.2512 0.2658 0.2302 0.2529 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.55650144 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403014.79145818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60079382 PAW double counting = 61819.03476201 -60197.67997503 entropy T*S EENTRO = 0.00079206 eigenvalues EBANDS = -2453.46294944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05478528 eV energy without entropy = -417.05557733 energy(sigma->0) = -417.05504930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5179 total energy-change (2. order) :-0.2052951E-04 (-0.4025459E-06) number of electron 674.0000012 magnetization -0.0068156 augmentation part 200.1882197 magnetization -0.0070265 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.359061 electrons x Angstroem Tr[quadrupol] -14419.960004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003772 eV added-field ion interaction -20.156919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12212E-02 rms(broyden)= 0.12208E-02 rms(prec ) = 0.14379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1139 12.0327 7.2331 3.1960 2.4822 1.4621 1.4621 1.8349 1.8349 1.4436 1.4436 0.9336 0.8144 0.8144 0.7492 0.7492 0.6795 0.5477 0.5477 0.4857 0.4857 0.0684 0.4464 0.3778 0.3778 0.3665 0.1312 0.3328 0.1635 0.1635 0.1624 0.1782 0.1831 0.3144 0.2880 0.2761 0.2373 0.2373 0.2320 0.2648 0.2560 0.2433 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.49158019 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403015.15136346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60115635 PAW double counting = 61819.03252038 -60197.67736796 entropy T*S EENTRO = 0.00079258 eigenvalues EBANDS = -2453.03887194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05480581 eV energy without entropy = -417.05559839 energy(sigma->0) = -417.05507000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4630 total energy-change (2. order) : 0.2334911E-04 (-0.2016202E-06) number of electron 674.0000012 magnetization -0.0065803 augmentation part 200.1882507 magnetization -0.0055347 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.360181 electrons x Angstroem Tr[quadrupol] -14419.861181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003795 eV added-field ion interaction -22.369103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10979E-02 rms(broyden)= 0.10974E-02 rms(prec ) = 0.12995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 12.0666 7.6599 3.1889 2.6873 1.9446 1.9446 1.4294 1.4294 1.5517 1.5517 1.0066 0.8415 0.8415 0.7609 0.7609 0.6822 0.5456 0.5456 0.5652 0.5652 0.5138 0.0904 0.4121 0.3721 0.3721 0.3608 0.1329 0.3263 0.1640 0.1640 0.1630 0.1810 0.1775 0.2045 0.2890 0.2756 0.2670 0.2586 0.2586 0.2400 0.2400 0.2362 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.27937295 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403015.35922306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60072804 PAW double counting = 61818.90468974 -60197.54921649 entropy T*S EENTRO = 0.00079279 eigenvalues EBANDS = -2450.61867448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05478246 eV energy without entropy = -417.05557525 energy(sigma->0) = -417.05504672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4798 total energy-change (2. order) :-0.1687236E-05 (-0.1908121E-06) number of electron 674.0000012 magnetization -0.0065803 augmentation part 200.1882507 magnetization -0.0055347 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.361476 electrons x Angstroem Tr[quadrupol] -14419.820122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003823 eV added-field ion interaction -23.528044 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.12040386 Ewald energy TEWEN = 353039.73611473 -Hartree energ DENC = -403015.70547891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60062253 PAW double counting = 61818.81210635 -60197.45627525 entropy T*S EENTRO = 0.00079320 eigenvalues EBANDS = -2449.11370398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05478415 eV energy without entropy = -417.05557734 energy(sigma->0) = -417.05504854 -------------------------------------------------------------------------------------------------------- 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 -73.7005 2 -73.6916 3 -73.7049 4 -73.6910 5 -73.7014 6 -73.6893 7 -73.6995 8 -73.6919 9 -73.6982 10 -73.6953 11 -73.6994 12 -73.6975 13 -73.6937 14 -73.6870 15 -73.6983 16 -73.6934 17 -74.2172 18 -74.2173 19 -74.2159 20 -74.2094 21 -74.2059 22 -74.2125 23 -74.2074 24 -74.2199 25 -74.2181 26 -74.2151 27 -74.2067 28 -74.2127 29 -74.2176 30 -74.2221 31 -74.2058 32 -74.2305 33 -74.2589 34 -74.2050 35 -74.2436 36 -74.2215 37 -74.2018 38 -74.2118 39 -74.2080 40 -74.2148 41 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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) -37.72369 E6 (eV) : -19.9471 E8 (eV) : -17.7766 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388718.70291387896.14785************ -393.29332 -10.15292 122.30038 Hartree398976.90305398315.09755************ -237.47087 -5.57325 128.57660 E(xc) -2990.53083 -2991.12472 -3010.36607 -0.53570 0.02859 -0.05232 Local ************************805651.99296 607.15944 22.45220 -245.43772 n-local 307.31156 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vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.802E+00 0.496E+00 0.287E+04 0.786E+00 -.477E+00 -.287E+04 0.135E-01 -.191E-01 -.999E+00 0.212E-02 -.286E-03 -.866E-02 -.322E+00 -.874E+00 0.287E+04 0.302E+00 0.892E+00 -.287E+04 0.166E-01 -.145E-01 -.102E+01 0.261E-02 0.359E-03 -.101E-01 -.335E+00 -.571E-01 0.287E+04 0.342E+00 0.823E-01 -.287E+04 -.378E-02 -.205E-01 -.103E+01 -.749E-03 -.262E-02 -.890E-02 0.433E+00 -.142E+01 0.287E+04 -.421E+00 0.144E+01 -.287E+04 -.126E-01 -.106E-01 -.105E+01 -.117E-02 -.121E-02 -.963E-02 0.520E+00 0.409E+00 0.287E+04 -.516E+00 -.446E+00 -.287E+04 -.101E-01 0.365E-01 -.103E+01 0.181E-02 0.180E-02 -.905E-02 -.516E+00 -.322E+00 0.287E+04 0.509E+00 0.297E+00 -.287E+04 0.113E-01 0.225E-01 -.108E+01 -.180E-02 0.138E-02 -.926E-02 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-.303E+01 0.203E-02 0.349E-02 0.836E-02 ----------------------------------------------------------------------------------------------- -.476E+02 0.112E+02 -.123E+02 -.256E-12 -.654E-12 -.136E-10 0.476E+02 -.112E+02 0.119E+02 0.723E-03 -.292E-01 0.338E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01476 6.37179 0.02017 -0.000455 -0.000891 -0.008466 9.62980 8.77058 0.01467 -0.000461 0.004223 -0.014055 8.24544 6.37206 0.02280 0.002898 0.002127 -0.013205 6.85840 8.77164 0.01814 -0.001614 0.003349 -0.008539 12.40270 3.96888 0.02247 -0.003521 0.001398 -0.011436 11.01713 1.56950 0.02341 0.002405 -0.001919 0.003118 9.63081 3.97059 0.01968 0.002654 -0.000824 -0.003084 2.70147 1.57219 0.02089 0.007799 -0.000114 -0.000664 15.17371 8.77182 0.02250 -0.004160 0.001278 -0.016360 13.78589 6.37117 0.02050 -0.004813 0.000656 -0.019498 12.40114 8.77056 0.01918 -0.000559 -0.001266 -0.012366 5.47317 6.37163 0.02229 -0.004528 0.004703 -0.026915 8.24487 1.56850 0.02189 0.000452 -0.005703 -0.002696 6.85908 3.96985 0.02147 0.001932 -0.004171 -0.026325 5.47148 1.56903 0.02325 -0.002920 -0.001520 0.000689 4.08587 3.96939 0.02196 -0.001691 -0.004534 -0.004379 12.40087 7.16745 2.31421 -0.001598 -0.000750 0.000498 11.01647 4.76772 2.31401 0.001951 0.002814 0.002946 9.63088 7.16904 2.31822 0.008576 0.001951 -0.006790 13.79046 4.76645 2.31837 -0.000656 0.001049 -0.003708 11.01580 9.56877 2.31449 0.003316 -0.003255 0.003679 4.09190 2.37216 2.32683 0.017308 0.002295 0.029023 8.24689 9.57127 2.30924 0.009909 0.001080 0.005385 12.41124 2.37146 2.32405 0.006428 -0.005593 -0.005714 8.24435 4.76750 2.31572 0.012893 -0.009594 -0.022820 6.86031 7.16763 2.31511 -0.001227 0.006595 -0.036355 5.47332 4.76694 2.31412 0.004675 -0.003496 -0.015807 15.17288 7.16551 2.31239 -0.003621 0.001576 -0.016648 9.63126 2.36871 2.31680 0.002911 -0.007125 -0.009419 13.78660 9.57017 2.31741 -0.001563 -0.000413 0.002774 6.85606 2.36967 2.31742 0.006395 -0.002448 0.005011 16.56113 9.56854 2.31743 -0.001597 0.013232 -0.008779 5.47742 3.16672 4.58517 0.015542 0.016354 0.007677 4.08666 5.56549 4.56524 0.000659 -0.000071 -0.050627 2.71124 3.16577 4.59519 0.005014 0.002852 -0.022698 12.39629 5.56038 4.56873 0.007917 0.003108 -0.012078 6.86069 0.76547 4.57823 -0.015731 -0.003604 -0.008915 11.01697 7.96463 4.57236 0.003218 0.003332 -0.010267 4.08668 0.76028 4.57360 0.001979 0.008843 0.000433 13.78911 7.97073 4.56609 0.004602 0.002824 -0.015802 9.62955 5.55959 4.57859 0.032495 -0.000285 -0.064880 8.25034 3.15631 4.56867 0.012729 -0.003212 -0.039213 6.86828 5.56649 4.56240 -0.009860 0.019821 -0.079075 11.01991 3.15963 4.57136 0.028053 -0.017819 -0.033555 8.24338 7.96726 4.56987 0.001176 0.057707 -0.069949 1.31641 0.76570 4.57294 0.019058 0.008890 0.007103 5.47292 7.97346 4.56441 -0.002312 0.032370 -0.052591 9.63149 0.76649 4.57746 0.014851 -0.001966 -0.014658 6.86093 3.95032 6.82336 -0.013569 0.050808 -0.042565 5.46878 1.54181 6.87415 -0.014760 -0.007271 0.032296 4.06919 3.97297 6.87904 -0.035012 0.023795 0.033814 8.25017 1.54920 6.88851 -0.004642 0.003419 -0.046054 5.48443 6.39059 6.81631 -0.010208 0.050641 -0.059754 15.17099 8.76527 6.87561 0.011700 0.005301 0.011161 13.76922 6.37427 6.84144 0.000978 0.020139 0.008743 12.39962 8.76101 6.87157 0.000369 -0.003344 0.027058 2.69906 1.54902 6.87489 0.000855 0.021298 0.036892 12.39245 3.95801 6.87496 0.018071 0.013081 0.020160 11.01665 1.55568 6.87384 0.018906 0.002379 0.030190 9.65111 3.95426 6.86958 0.050714 0.010831 -0.104029 9.63045 8.75554 6.87211 0.024202 0.055789 0.027339 8.26862 6.37990 6.86930 0.026767 0.061843 -0.101423 6.86546 8.76394 6.87242 -0.010416 0.036911 0.014072 11.01191 6.35702 6.87477 0.048994 0.028619 0.023247 8.04684 3.72633 9.23851 0.027504 -0.049221 -0.271022 7.98072 5.27693 9.05012 -0.840064 -0.851775 -0.096164 5.53351 4.66564 9.41025 -0.162134 0.075039 -0.106418 4.60887 5.91090 9.36424 -0.148152 -0.244233 -0.113203 7.38458 4.44756 9.14954 0.632118 0.493918 -0.308389 4.59792 4.93344 9.25441 0.046124 -0.020524 0.425367 8.80876 4.02632 11.27994 -0.586295 0.302278 0.602066 6.59367 5.22228 11.61726 -0.260074 1.133422 0.320755 7.39162 4.03755 11.66020 1.001115 -1.336997 0.335866 ----------------------------------------------------------------------------------- total drift: 0.000493 0.001064 -0.004390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7784715688 eV energy without entropy= -454.7792647660 energy(sigma->0) = -454.77873597 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.215 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.214 7.203 7.791 14 0.376 0.214 7.203 7.792 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.197 7.836 20 0.365 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.835 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.198 7.838 27 0.365 0.274 7.199 7.838 28 0.365 0.274 7.198 7.837 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.195 7.834 33 0.367 0.277 7.190 7.833 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.192 7.832 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.199 7.836 40 0.366 0.273 7.198 7.837 41 0.366 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.200 7.842 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.201 7.840 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.196 7.838 48 0.366 0.273 7.199 7.838 49 0.362 0.229 7.204 7.796 50 0.374 0.213 7.209 7.796 51 0.357 0.213 7.205 7.776 52 0.375 0.214 7.208 7.798 53 0.374 0.218 7.221 7.812 54 0.376 0.216 7.203 7.794 55 0.377 0.216 7.209 7.802 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.204 7.793 58 0.376 0.215 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.214 7.809 61 0.377 0.218 7.199 7.794 62 0.380 0.219 7.218 7.818 63 0.376 0.217 7.201 7.794 64 0.377 0.218 7.201 7.795 65 1.158 0.637 0.357 2.151 66 1.098 0.575 0.315 1.988 67 1.164 0.660 0.349 2.172 68 1.166 0.619 0.345 2.131 69 0.149 0.638 0.000 0.787 70 0.148 0.638 0.000 0.786 71 0.155 0.621 0.000 0.777 72 0.155 0.625 0.000 0.781 73 0.522 0.696 0.114 1.331 -------------------------------------------------- tot 29.40 21.35 462.34 513.10 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): 6445.424 User time (sec): 5208.912 System time (sec): 1236.512 Elapsed time (sec): 6450.468 Maximum memory used (kb): 217780. Average memory used (kb): N/A Minor page faults: 241335 Major page faults: 0 Voluntary context switches: 3031