vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.18 22:19:06 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.412 0.664 0.001- 2 2.77 1 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.162 0.914 0.001- 2 2.77 6 2.77 8 2.77 9 2.77 12 2.77 3 2.77 23 2.80 32 2.80 26 2.80 5 0.912 0.414 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.912 0.164 0.001- 5 2.77 8 2.77 9 2.77 4 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.79 24 2.80 22 2.80 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.80 28 2.80 20 2.80 11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.162 0.664 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 3 2.77 12 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.412 0.164 0.001- 11 2.77 16 2.77 14 2.77 2 2.77 13 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.746 0.497 0.080- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77 25 2.77 5 2.79 7 2.80 1 2.80 19 0.496 0.747 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 25 2.77 26 2.77 23 2.77 18 2.77 3 2.80 1 2.80 2 2.80 20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.77 27 2.77 22 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.496 0.997 0.080- 39 2.76 38 2.77 37 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 27 2.77 20 2.77 35 2.77 23 2.77 21 2.77 16 2.80 15 2.80 8 2.80 23 0.246 0.997 0.080- 39 2.76 46 2.76 21 2.77 45 2.77 24 2.77 32 2.77 19 2.77 22 2.77 26 2.77 8 2.79 2 2.80 4 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.76 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 29 2.77 18 2.77 14 2.80 3 2.80 7 2.80 26 0.246 0.747 0.080- 45 2.76 47 2.76 43 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 12 2.80 3 2.80 4 2.80 27 0.245 0.497 0.080- 34 2.76 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.996 0.746 0.080- 40 2.76 47 2.76 34 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 32 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.746 0.997 0.080- 40 2.76 37 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 33 2.77 27 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.330 0.158- 35 2.76 22 2.76 31 2.77 27 2.77 34 2.77 43 2.77 49 2.77 37 2.77 39 2.78 42 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 35 2.76 28 2.76 33 2.77 47 2.77 40 2.77 43 2.77 36 2.78 53 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 24 2.78 20 2.78 46 2.78 44 2.78 51 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.80 58 2.80 37 0.579 0.080 0.157- 30 2.76 31 2.77 42 2.77 21 2.77 48 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 28 2.76 30 2.76 17 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77 36 2.78 55 2.78 54 2.80 56 2.80 41 0.579 0.579 0.157- 25 2.76 18 2.77 43 2.77 42 2.77 19 2.77 36 2.77 44 2.77 38 2.78 45 2.78 64 2.79 62 2.81 60 2.81 42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 25 2.77 37 2.77 41 2.77 44 2.77 49 2.77 43 2.77 33 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 45 2.77 53 2.77 42 2.77 34 2.77 47 2.78 49 2.79 62 2.82 44 0.829 0.330 0.157- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.79 59 2.80 60 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 43 2.77 46 2.77 38 2.77 41 2.78 63 2.79 61 2.80 62 2.82 46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.079 0.830 0.157- 26 2.76 28 2.76 32 2.76 53 2.76 40 2.77 46 2.77 45 2.77 34 2.77 48 2.77 43 2.78 63 2.80 54 2.80 48 0.829 0.080 0.157- 30 2.76 42 2.76 32 2.77 37 2.77 29 2.77 44 2.77 40 2.77 46 2.77 47 2.77 59 2.79 54 2.80 52 2.81 49 0.415 0.411 0.235- 65 2.69 52 2.76 60 2.76 42 2.77 33 2.77 50 2.78 62 2.78 43 2.79 51 2.80 53 2.81 50 0.414 0.161 0.236- 56 2.76 61 2.77 52 2.78 57 2.78 49 2.78 37 2.79 39 2.79 51 2.80 33 2.80 51 0.162 0.413 0.237- 58 2.78 55 2.78 35 2.78 57 2.79 50 2.80 49 2.80 53 2.80 33 2.81 34 2.81 52 0.663 0.162 0.237- 49 2.76 54 2.76 59 2.77 60 2.77 56 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.163 0.665 0.235- 63 2.75 68 2.75 54 2.76 47 2.76 62 2.77 43 2.77 34 2.78 51 2.80 55 2.80 49 2.81 54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.80 55 0.911 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 58 2.78 51 2.78 40 2.78 34 2.79 53 2.80 56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.163 0.161 0.236- 63 2.76 59 2.77 61 2.77 50 2.78 58 2.79 51 2.79 35 2.79 46 2.79 39 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 35 2.79 44 2.79 36 2.80 59 0.913 0.162 0.236- 58 2.77 54 2.77 60 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.664 0.412 0.237- 58 2.75 49 2.76 64 2.77 59 2.77 52 2.77 62 2.77 44 2.80 41 2.81 42 2.81 61 0.413 0.912 0.236- 62 2.76 50 2.77 64 2.77 63 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.414 0.663 0.237- 66 2.48 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 49 2.78 41 2.81 43 2.82 45 2.82 63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80 46 2.80 64 0.663 0.662 0.236- 62 2.76 55 2.76 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.81 65 0.522 0.382 0.320- 69 0.92 66 1.63 49 2.69 66 0.436 0.550 0.313- 69 0.99 65 1.63 62 2.48 67 0.257 0.481 0.324- 70 0.99 68 1.56 68 0.107 0.610 0.323- 70 0.99 67 1.56 53 2.75 69 0.437 0.463 0.321- 65 0.92 66 0.99 70 0.160 0.509 0.316- 67 0.99 68 0.99 71 0.588 0.417 0.388- 72 0.311 0.548 0.399- 73 0.455 0.432 0.398- 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) 0.662126500 0.663810890 0.000695090 0.412242850 0.913647590 0.000601000 0.412257180 0.663768880 0.000750400 0.162220760 0.913790730 0.000624040 0.912288780 0.413608400 0.000741730 0.912241300 0.163715020 0.000688510 0.662255360 0.413715730 0.000641580 0.162124330 0.163813910 0.000702780 0.912190220 0.913804540 0.000743130 0.912132260 0.663788090 0.000722650 0.662193100 0.913704030 0.000672940 0.162223620 0.663763130 0.000760920 0.662324750 0.163626930 0.000686390 0.412293670 0.413697270 0.000756170 0.412260510 0.163676270 0.000745950 0.162221460 0.413689290 0.000701620 0.745673690 0.746778330 0.079686660 0.745765260 0.496887980 0.079637990 0.495633390 0.746943340 0.079806980 0.996038600 0.496829580 0.079874410 0.495533710 0.996882700 0.079673540 0.245570690 0.247330510 0.079900210 0.245671950 0.997102310 0.079547410 0.996110570 0.247348420 0.079947950 0.495395870 0.497048550 0.079739400 0.245685280 0.746801570 0.079768980 0.245473010 0.496893030 0.079862390 0.995897430 0.746450410 0.079731400 0.745703760 0.246934730 0.079696710 0.745617470 0.996946030 0.079729550 0.495113950 0.247167860 0.079773490 0.995853140 0.996668550 0.079736990 0.329044770 0.329971440 0.157574910 0.079282460 0.579812650 0.157297650 0.080144300 0.330125460 0.158000290 0.829104080 0.579445100 0.157147400 0.579458790 0.079975230 0.157277290 0.579302850 0.829686620 0.157208380 0.329362020 0.079480740 0.157198520 0.829181740 0.830055200 0.157053780 0.579371380 0.579269200 0.157370750 0.579678870 0.329378730 0.157130370 0.329647260 0.579572840 0.157323950 0.829398950 0.329546360 0.157218180 0.329107750 0.829798560 0.157193210 0.079029170 0.079864960 0.157128350 0.079101660 0.829897760 0.157197920 0.829048060 0.079975500 0.157356160 0.415020910 0.411003570 0.235441450 0.413740960 0.160893180 0.236151580 0.161724960 0.413199130 0.236888100 0.663386670 0.162188780 0.237055360 0.162885120 0.665052930 0.235188550 0.912335670 0.912958810 0.236280900 0.910558080 0.663745400 0.235471190 0.662757260 0.912430740 0.236208080 0.163199570 0.161069480 0.236209370 0.911892270 0.412275080 0.236250350 0.912995850 0.162185130 0.236267900 0.663773980 0.412075700 0.236710330 0.413208910 0.911748510 0.236241410 0.413827300 0.662502920 0.237068390 0.163297760 0.912527260 0.236217760 0.662622510 0.662195210 0.236321310 0.522228430 0.381638090 0.320432360 0.436078120 0.550193390 0.312748030 0.257186880 0.480671930 0.324113100 0.107201810 0.609902060 0.322532810 0.437195930 0.462981780 0.321403030 0.159742610 0.508505560 0.316263470 0.587663220 0.417340950 0.387866750 0.311257700 0.548066800 0.398590800 0.454783180 0.432476070 0.397832940 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) 0.66212650 0.66381089 0.00069509 0.41224285 0.91364759 0.00060100 0.41225718 0.66376888 0.00075040 0.16222076 0.91379073 0.00062404 0.91228878 0.41360840 0.00074173 0.91224130 0.16371502 0.00068851 0.66225536 0.41371573 0.00064158 0.16212433 0.16381391 0.00070278 0.91219022 0.91380454 0.00074313 0.91213226 0.66378809 0.00072265 0.66219310 0.91370403 0.00067294 0.16222362 0.66376313 0.00076092 0.66232475 0.16362693 0.00068639 0.41229367 0.41369727 0.00075617 0.41226051 0.16367627 0.00074595 0.16222146 0.41368929 0.00070162 0.74567369 0.74677833 0.07968666 0.74576526 0.49688798 0.07963799 0.49563339 0.74694334 0.07980698 0.99603860 0.49682958 0.07987441 0.49553371 0.99688270 0.07967354 0.24557069 0.24733051 0.07990021 0.24567195 0.99710231 0.07954741 0.99611057 0.24734842 0.07994795 0.49539587 0.49704855 0.07973940 0.24568528 0.74680157 0.07976898 0.24547301 0.49689303 0.07986239 0.99589743 0.74645041 0.07973140 0.74570376 0.24693473 0.07969671 0.74561747 0.99694603 0.07972955 0.49511395 0.24716786 0.07977349 0.99585314 0.99666855 0.07973699 0.32904477 0.32997144 0.15757491 0.07928246 0.57981265 0.15729765 0.08014430 0.33012546 0.15800029 0.82910408 0.57944510 0.15714740 0.57945879 0.07997523 0.15727729 0.57930285 0.82968662 0.15720838 0.32936202 0.07948074 0.15719852 0.82918174 0.83005520 0.15705378 0.57937138 0.57926920 0.15737075 0.57967887 0.32937873 0.15713037 0.32964726 0.57957284 0.15732395 0.82939895 0.32954636 0.15721818 0.32910775 0.82979856 0.15719321 0.07902917 0.07986496 0.15712835 0.07910166 0.82989776 0.15719792 0.82904806 0.07997550 0.15735616 0.41502091 0.41100357 0.23544145 0.41374096 0.16089318 0.23615158 0.16172496 0.41319913 0.23688810 0.66338667 0.16218878 0.23705536 0.16288512 0.66505293 0.23518855 0.91233567 0.91295881 0.23628090 0.91055808 0.66374540 0.23547119 0.66275726 0.91243074 0.23620808 0.16319957 0.16106948 0.23620937 0.91189227 0.41227508 0.23625035 0.91299585 0.16218513 0.23626790 0.66377398 0.41207570 0.23671033 0.41320891 0.91174851 0.23624141 0.41382730 0.66250292 0.23706839 0.16329776 0.91252726 0.23621776 0.66262251 0.66219521 0.23632131 0.52222843 0.38163809 0.32043236 0.43607812 0.55019339 0.31274803 0.25718688 0.48067193 0.32411310 0.10720181 0.60990206 0.32253281 0.43719593 0.46298178 0.32140303 0.15974261 0.50850556 0.31626347 0.58766322 0.41734095 0.38786675 0.31125770 0.54806680 0.39859080 0.45478318 0.43247607 0.39783294 position of ions in cartesian coordinates (Angst): 11.02073188 6.37360453 0.02019404 9.63525413 8.77242074 0.01746050 8.25022302 6.37320117 0.02180093 6.86407789 8.77379510 0.01812987 12.40727104 3.97127617 0.02154905 11.02147333 1.57191575 0.02000288 9.63577068 3.97230671 0.01863945 2.70555024 1.57286525 0.02041745 15.17899030 8.77392770 0.02158972 13.79239417 6.37338561 0.02099473 12.40674024 8.77296265 0.01955053 5.47809425 6.37314596 0.02210656 8.25018539 1.57106995 0.01994128 6.86436827 3.97212946 0.02196856 5.47802187 1.57154369 0.02167165 4.09179863 3.97205284 0.02038375 12.40693697 7.17021944 2.31508963 11.02269769 4.77088811 2.31367565 9.63568007 7.17180379 2.31858522 13.79712926 4.77032738 2.32054422 11.02010112 9.57160569 2.31470847 4.09368167 2.37475293 2.32129378 8.25112636 9.57371428 2.31104409 12.41494100 2.37492490 2.32268074 8.24776759 4.77242982 2.31662186 6.86374466 7.17044258 2.31748123 5.47603590 4.77093659 2.32019501 15.17932456 7.16707090 2.31638944 9.63641265 2.37095284 2.31538161 13.79310565 9.57221376 2.31633569 6.85944101 2.37319124 2.31761225 16.56590512 9.56954952 2.31655184 5.47726620 3.16823284 4.57793112 4.09315873 5.56709236 4.56987605 2.71858556 3.16971167 4.59028943 12.40431801 5.56356331 4.56551092 6.86773988 0.76788509 4.56928454 11.02199813 7.96626642 4.56728254 4.09220100 0.76313723 4.56699608 13.79442342 7.96980535 4.56279104 9.63458162 5.56187440 4.57199978 8.25273556 3.16254192 4.56501616 6.86759867 5.56478981 4.57064013 11.02228618 3.16415142 4.56756725 8.24873079 7.96734121 4.56684181 1.31891581 0.76682633 4.56495747 5.47748837 7.96829368 4.56697865 9.63491247 0.76788769 4.57157590 6.87967251 3.94626580 6.84014188 5.47900755 1.54482175 6.86077287 4.08357681 3.96734655 6.88217055 8.25398648 1.55726150 6.88702986 5.49257818 6.38553002 6.83279452 15.17591463 8.76580739 6.86452992 13.77470475 6.37297572 6.84100590 12.40593661 8.76073711 6.86241433 2.70225770 1.54651450 6.86245181 12.39548378 3.95847425 6.86364237 11.02135808 1.55722646 6.86415224 9.64351604 3.95655990 6.87700590 9.63543728 8.75418665 6.86338264 8.26061300 6.36104601 6.88740841 6.86901450 8.76166385 6.86269556 11.01727466 6.35809152 6.86570393 7.90548544 3.66431207 9.30933276 7.88472340 5.28270195 9.08608445 5.51598555 4.61518911 9.41626714 4.56949687 5.85599693 9.37035590 7.41366330 4.44533649 9.33753307 4.58992506 4.88243473 9.18821646 8.82887136 4.00711439 11.26846441 6.48906334 5.26228342 11.58002392 7.43954451 4.15243480 11.55800626 -------------------------------------------------------------------------------------------------------- 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 4651 (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) : 0.4231363E+04 (-0.2538949E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14427.961195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000728 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65154277 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403654.18652190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15789638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00037813 eigenvalues EBANDS = 2468.86104892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.36326373 eV energy without entropy = 4231.36288559 energy(sigma->0) = 4231.36313768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4333553E+04 (-0.3929492E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14427.961195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000728 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65154277 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403654.18652190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15789638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00061098 eigenvalues EBANDS = -1864.69053933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.18931364 eV energy without entropy = -102.18870266 energy(sigma->0) = -102.18910998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3235139E+03 (-0.3022451E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14427.961195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000728 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65154277 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403654.18652190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15789638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00872450 eigenvalues EBANDS = -2188.21377191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.70321074 eV energy without entropy = -425.71193524 energy(sigma->0) = -425.70611891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8564290E+01 (-0.8455716E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14427.961195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000728 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65154277 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403654.18652190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15789638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01139253 eigenvalues EBANDS = -2196.78072987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.26750067 eV energy without entropy = -434.27889320 energy(sigma->0) = -434.27129818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.2927456E+00 (-0.2920731E+00) number of electron 674.0000013 magnetization 69.8769930 augmentation part 188.3643272 magnetization 53.6121931 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14427.961195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10047E+02 rms(broyden)= 0.10047E+02 rms(prec ) = 0.10122E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65154277 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403654.18652190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15789638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01155116 eigenvalues EBANDS = -2197.07363406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.56024623 eV energy without entropy = -434.57179739 energy(sigma->0) = -434.56409661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4549162E+02 (-0.1093632E+02) number of electron 674.0000014 magnetization 67.1214774 augmentation part 199.5547248 magnetization 50.7561593 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.810396 electrons x Angstroem Tr[quadrupol] -14414.453752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019213 eV added-field ion interaction 14.106391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72561E+01 rms(broyden)= 0.72556E+01 rms(prec ) = 0.77820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 0.9093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.73944900 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -402806.97341854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.50040904 PAW double counting = 52145.39407080 -50437.36222438 entropy T*S EENTRO = 0.01166060 eigenvalues EBANDS = -2927.40557036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06862812 eV energy without entropy = -389.08028872 energy(sigma->0) = -389.07251499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) :-0.4101610E+03 (-0.4384451E+02) number of electron 674.0000013 magnetization 65.6240333 augmentation part 182.0706553 magnetization 44.9143873 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.567407 electrons x Angstroem Tr[quadrupol] -14432.633137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.261786 eV added-field ion interaction -153.506624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14881E+02 rms(broyden)= 0.14881E+02 rms(prec ) = 0.19902E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6109 1.0728 0.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1198.88386088 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403670.57984195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.87895026 PAW double counting = 56086.41405445 -54411.23361512 entropy T*S EENTRO = -0.01072977 eigenvalues EBANDS = -2265.60929972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -799.22962525 eV energy without entropy = -799.21889547 energy(sigma->0) = -799.22604866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10009 total energy-change (2. order) : 0.3032484E+03 (-0.1115687E+02) number of electron 674.0000014 magnetization 62.8136529 augmentation part 195.6311064 magnetization 50.6557137 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.853716 electrons x Angstroem Tr[quadrupol] -14433.201499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.100527 eV added-field ion interaction 54.390325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91277E+01 rms(broyden)= 0.91273E+01 rms(prec ) = 0.10287E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6278 1.3981 0.3216 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.94206809 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403458.70015824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.36521364 PAW double counting = 58057.14681368 -56406.30125093 entropy T*S EENTRO = -0.00593412 eigenvalues EBANDS = -2358.45493816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.98119032 eV energy without entropy = -495.97525620 energy(sigma->0) = -495.97921228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.7858953E+02 (-0.6832905E+01) number of electron 674.0000014 magnetization 60.0937602 augmentation part 199.8154248 magnetization 49.3183855 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.747349 electrons x Angstroem Tr[quadrupol] -14413.149959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016340 eV added-field ion interaction -15.238735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58051E+01 rms(broyden)= 0.58047E+01 rms(prec ) = 0.78592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 1.6934 0.6663 0.3713 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.39719643 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -402836.44160028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.26995365 PAW double counting = 60822.07138469 -59200.95948954 entropy T*S EENTRO = -0.02798800 eigenvalues EBANDS = -2807.72811466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39166199 eV energy without entropy = -417.36367400 energy(sigma->0) = -417.38233266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) : 0.4395916E+02 (-0.4012202E+01) number of electron 674.0000014 magnetization 58.0450656 augmentation part 200.3219294 magnetization 42.2244370 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.670298 electrons x Angstroem Tr[quadrupol] -14433.784726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.081618 eV added-field ion interaction -53.992136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31865E+01 rms(broyden)= 0.31864E+01 rms(prec ) = 0.41747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 1.9080 0.5860 0.5860 0.3724 0.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.57851728 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403336.28174892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.24718698 PAW double counting = 61328.63820568 -59701.42194406 entropy T*S EENTRO = 0.01877872 eigenvalues EBANDS = -2234.23849521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.43250382 eV energy without entropy = -373.45128254 energy(sigma->0) = -373.43876339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) :-0.1299642E+02 (-0.1917035E+01) number of electron 674.0000014 magnetization 56.5883617 augmentation part 200.6609431 magnetization 40.5635865 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.220023 electrons x Angstroem Tr[quadrupol] -14439.375878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001416 eV added-field ion interaction 8.425129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42516E+01 rms(broyden)= 0.42509E+01 rms(prec ) = 0.55752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 2.1570 0.6854 0.4423 0.4423 0.1257 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.07598336 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403416.90485570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96654299 PAW double counting = 62080.56409690 -60458.43027798 entropy T*S EENTRO = -0.01295882 eigenvalues EBANDS = -2222.71444726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.42892078 eV energy without entropy = -386.41596196 energy(sigma->0) = -386.42460118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9937 total energy-change (2. order) : 0.1201125E+02 (-0.5426790E+00) number of electron 674.0000014 magnetization 55.6140838 augmentation part 200.8402158 magnetization 40.3243614 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.368548 electrons x Angstroem Tr[quadrupol] -14434.108853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003974 eV added-field ion interaction 16.311680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26176E+01 rms(broyden)= 0.26175E+01 rms(prec ) = 0.32606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6583 2.0191 0.6226 0.6226 0.4765 0.4765 0.1255 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.95997686 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403311.77450739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55259768 PAW double counting = 62702.36721074 -61087.06093801 entropy T*S EENTRO = -0.01059460 eigenvalues EBANDS = -2315.47841122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.41767022 eV energy without entropy = -374.40707563 energy(sigma->0) = -374.41413869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.2768183E+01 (-0.2823994E+00) number of electron 674.0000014 magnetization 54.3657348 augmentation part 201.1882169 magnetization 38.2518755 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.448502 electrons x Angstroem Tr[quadrupol] -14428.070545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005885 eV added-field ion interaction 11.821443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16514E+01 rms(broyden)= 0.16513E+01 rms(prec ) = 0.20025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6561 2.0934 0.7013 0.7013 0.6007 0.3792 0.3792 0.1256 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.46782901 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403182.26795160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40063820 PAW double counting = 62340.44023780 -60721.38628970 entropy T*S EENTRO = -0.00957340 eigenvalues EBANDS = -2441.32137342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.64948740 eV energy without entropy = -371.63991399 energy(sigma->0) = -371.64629626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) :-0.3343303E+01 (-0.1581250E+00) number of electron 674.0000014 magnetization 52.4730145 augmentation part 201.0978655 magnetization 36.4269013 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.419632 electrons x Angstroem Tr[quadrupol] -14424.825838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005152 eV added-field ion interaction 12.312513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12772E+01 rms(broyden)= 0.12770E+01 rms(prec ) = 0.13481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6576 2.1240 0.8538 0.8538 0.5561 0.4145 0.4145 0.1256 0.3291 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.95963249 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403128.38272460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.64603837 PAW double counting = 62547.32478958 -60929.90772355 entropy T*S EENTRO = -0.00301855 eigenvalues EBANDS = -2493.65677938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.99278992 eV energy without entropy = -374.98977136 energy(sigma->0) = -374.99178373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.6420336E+01 (-0.1349373E+00) number of electron 674.0000014 magnetization 50.3391717 augmentation part 200.9431068 magnetization 35.4918694 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.335508 electrons x Angstroem Tr[quadrupol] -14423.682556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003293 eV added-field ion interaction 19.854477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17842E+01 rms(broyden)= 0.17841E+01 rms(prec ) = 0.22239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6658 1.9480 0.9435 0.9435 0.6873 0.6873 0.4119 0.4119 0.1256 0.2496 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.50345488 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403119.75436182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.20945480 PAW double counting = 62725.15398449 -61108.28467140 entropy T*S EENTRO = -0.01615180 eigenvalues EBANDS = -2512.25183123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.41312637 eV energy without entropy = -381.39697457 energy(sigma->0) = -381.40774243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.1783311E+01 (-0.1672629E+00) number of electron 674.0000014 magnetization 48.2902066 augmentation part 200.4467572 magnetization 32.4185866 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.201080 electrons x Angstroem Tr[quadrupol] -14426.120808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001183 eV added-field ion interaction 8.299713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12176E+01 rms(broyden)= 0.12176E+01 rms(prec ) = 0.15023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6788 1.5962 1.5962 0.9880 0.7110 0.7110 0.5015 0.3804 0.3804 0.1256 0.2729 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.95080123 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403208.14546770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.06930013 PAW double counting = 62621.86898429 -61001.68099663 entropy T*S EENTRO = -0.00164021 eigenvalues EBANDS = -2416.28441448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19643765 eV energy without entropy = -383.19479744 energy(sigma->0) = -383.19589091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10861 total energy-change (2. order) :-0.4040989E+01 (-0.1415499E+00) number of electron 674.0000014 magnetization 45.4730454 augmentation part 200.1253277 magnetization 30.2838191 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.126980 electrons x Angstroem Tr[quadrupol] -14428.430413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction 3.346900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86071E+00 rms(broyden)= 0.86068E+00 rms(prec ) = 0.97197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 1.9576 1.9576 1.1093 0.6631 0.6631 0.6689 0.3781 0.3781 0.1256 0.2851 0.2522 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99869954 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403270.56508622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.85788801 PAW double counting = 62557.67420962 -60935.89201417 entropy T*S EENTRO = -0.00009042 eigenvalues EBANDS = -2351.33802892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.23742684 eV energy without entropy = -387.23733642 energy(sigma->0) = -387.23739670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10777 total energy-change (2. order) :-0.4536466E+01 (-0.1082350E+00) number of electron 674.0000014 magnetization 43.1973096 augmentation part 200.1673815 magnetization 28.7136993 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.111514 electrons x Angstroem Tr[quadrupol] -14428.461512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction 5.600944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72366E+00 rms(broyden)= 0.72365E+00 rms(prec ) = 0.85521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7331 2.3003 1.9218 1.1639 0.6861 0.6861 0.7018 0.3998 0.3998 0.1256 0.3969 0.2738 0.2738 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25285100 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403269.49510185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.54104340 PAW double counting = 62550.98538295 -60929.63885148 entropy T*S EENTRO = -0.00387883 eigenvalues EBANDS = -2355.44233345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.77389254 eV energy without entropy = -391.77001371 energy(sigma->0) = -391.77259960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.3183469E+01 (-0.8361871E-01) number of electron 674.0000014 magnetization 40.3310929 augmentation part 200.3256983 magnetization 26.7729315 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.203350 electrons x Angstroem Tr[quadrupol] -14427.405064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001210 eV added-field ion interaction 11.426980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81333E+00 rms(broyden)= 0.81332E+00 rms(prec ) = 0.98087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7481 2.5248 2.0075 0.9656 0.9656 0.7451 0.7451 0.3884 0.3884 0.4513 0.4513 0.1256 0.2688 0.2484 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.07804099 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403233.69486566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.32446474 PAW double counting = 62526.92656655 -60906.24813990 entropy T*S EENTRO = -0.01016197 eigenvalues EBANDS = -2397.36026192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.95736146 eV energy without entropy = -394.94719949 energy(sigma->0) = -394.95397414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.2968141E+01 (-0.1114814E+00) number of electron 674.0000014 magnetization 38.7652649 augmentation part 200.4783081 magnetization 26.4220544 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.343823 electrons x Angstroem Tr[quadrupol] -14426.445783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003458 eV added-field ion interaction 19.320699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75944E+00 rms(broyden)= 0.75943E+00 rms(prec ) = 0.87631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 2.6396 1.9724 1.0342 1.0342 0.7521 0.7521 0.5833 0.5833 0.3815 0.3815 0.1256 0.2896 0.2657 0.2571 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.96951116 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403195.59714557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.27852892 PAW double counting = 62412.37408885 -60791.41812709 entropy T*S EENTRO = -0.01406976 eigenvalues EBANDS = -2444.54528454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.92550231 eV energy without entropy = -397.91143255 energy(sigma->0) = -397.92081239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10690 total energy-change (2. order) :-0.1499756E+01 (-0.3355950E-01) number of electron 674.0000014 magnetization 36.4201137 augmentation part 200.4807624 magnetization 24.6844275 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.393779 electrons x Angstroem Tr[quadrupol] -14426.172659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004536 eV added-field ion interaction 22.127935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75094E+00 rms(broyden)= 0.75093E+00 rms(prec ) = 0.86143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7860 2.9579 1.9325 1.3478 1.3478 0.6876 0.6876 0.7104 0.7104 0.3882 0.3882 0.1256 0.3408 0.2697 0.2599 0.1974 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.77566961 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403185.47692363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.25945355 PAW double counting = 62371.41090464 -60750.23465381 entropy T*S EENTRO = -0.01263610 eigenvalues EBANDS = -2458.17406877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.42525880 eV energy without entropy = -399.41262270 energy(sigma->0) = -399.42104677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.2128693E+01 (-0.5584922E-01) number of electron 674.0000014 magnetization 31.9416745 augmentation part 200.4329332 magnetization 20.9830746 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.432987 electrons x Angstroem Tr[quadrupol] -14425.988591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005485 eV added-field ion interaction 24.331162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76930E+00 rms(broyden)= 0.76929E+00 rms(prec ) = 0.89126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 4.2747 2.1857 1.4497 1.4497 0.7031 0.7031 0.7448 0.6662 0.6662 0.3870 0.3870 0.1256 0.3247 0.2673 0.2553 0.1976 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.97794824 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403178.99710325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.80032490 PAW double counting = 62333.50393459 -60712.13051511 entropy T*S EENTRO = -0.01009455 eigenvalues EBANDS = -2467.72544267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.55395213 eV energy without entropy = -401.54385758 energy(sigma->0) = -401.55058728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12687 total energy-change (2. order) :-0.3330102E+01 (-0.1415626E+00) number of electron 674.0000014 magnetization 27.7076554 augmentation part 200.3144523 magnetization 18.3905506 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.432661 electrons x Angstroem Tr[quadrupol] -14426.608742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005476 eV added-field ion interaction 21.731055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61675E+00 rms(broyden)= 0.61674E+00 rms(prec ) = 0.66920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 5.4860 2.2542 1.5356 1.5356 0.7153 0.7153 0.7540 0.7540 0.6768 0.3853 0.3853 0.4008 0.1256 0.3057 0.2709 0.2537 0.1993 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.37784942 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403185.20956229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.37573179 PAW double counting = 62221.02449181 -60599.01372893 entropy T*S EENTRO = -0.01971302 eigenvalues EBANDS = -2460.44611881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.88405432 eV energy without entropy = -404.86434130 energy(sigma->0) = -404.87748331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12476 total energy-change (2. order) :-0.3546002E+01 (-0.1035917E+00) number of electron 674.0000014 magnetization 25.3801613 augmentation part 200.2144693 magnetization 17.7402116 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.357876 electrons x Angstroem Tr[quadrupol] -14427.693814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003747 eV added-field ion interaction 16.907098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49171E+00 rms(broyden)= 0.49170E+00 rms(prec ) = 0.50035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9296 5.8712 2.2560 1.5751 1.5751 0.7169 0.7169 0.7977 0.7977 0.5823 0.3841 0.3841 0.4157 0.1256 0.2857 0.2857 0.2504 0.2504 0.1974 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.55562219 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403197.23554818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47072224 PAW double counting = 62109.45889709 -60486.81565054 entropy T*S EENTRO = -0.02819361 eigenvalues EBANDS = -2444.86290081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43005592 eV energy without entropy = -408.40186231 energy(sigma->0) = -408.42065805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.2068270E+01 (-0.2684121E-01) number of electron 674.0000014 magnetization 24.3066098 augmentation part 200.1643406 magnetization 17.7798005 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.287528 electrons x Angstroem Tr[quadrupol] -14428.347205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002419 eV added-field ion interaction 13.583651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48762E+00 rms(broyden)= 0.48761E+00 rms(prec ) = 0.49369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 5.9227 2.2600 1.5807 1.5807 0.7173 0.7173 0.7989 0.7989 0.5800 0.3832 0.3832 0.3903 0.1256 0.2731 0.2731 0.2495 0.2495 0.1957 0.1957 0.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.23350298 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403203.62509355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.64748476 PAW double counting = 62068.48651660 -60445.67714391 entropy T*S EENTRO = -0.03197116 eigenvalues EBANDS = -2435.55861713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49832570 eV energy without entropy = -410.46635454 energy(sigma->0) = -410.48766864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10533 total energy-change (2. order) :-0.5750939E+00 (-0.5869286E-02) number of electron 674.0000014 magnetization 23.7900427 augmentation part 200.1556812 magnetization 17.8152284 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.255484 electrons x Angstroem Tr[quadrupol] -14428.615524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001910 eV added-field ion interaction 12.069795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49218E+00 rms(broyden)= 0.49218E+00 rms(prec ) = 0.49637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 5.8028 2.2343 1.5670 1.5670 0.7166 0.7166 0.8080 0.8080 0.4168 0.4970 0.4970 0.3854 0.3854 0.1256 0.3350 0.3350 0.2614 0.2573 0.1968 0.1968 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.72015672 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403205.67600909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13770179 PAW double counting = 62053.55427136 -60430.71306323 entropy T*S EENTRO = -0.03336792 eigenvalues EBANDS = -2432.09010490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07341957 eV energy without entropy = -411.04005165 energy(sigma->0) = -411.06229693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.1634115E+00 (-0.1754576E-02) number of electron 674.0000014 magnetization 25.3195101 augmentation part 200.1510447 magnetization 19.6322676 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.241982 electrons x Angstroem Tr[quadrupol] -14428.744488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001713 eV added-field ion interaction 11.431951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50022E+00 rms(broyden)= 0.50022E+00 rms(prec ) = 0.50422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 5.5897 2.1864 1.3850 1.5374 1.5374 0.7167 0.7167 0.8265 0.8265 0.5742 0.5742 0.4932 0.3878 0.3878 0.1256 0.3350 0.2752 0.2752 0.2531 0.1992 0.1945 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.08250843 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403206.70974360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99514952 PAW double counting = 62045.34134476 -60422.46854786 entropy T*S EENTRO = -0.03281066 eigenvalues EBANDS = -2430.47172733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23683103 eV energy without entropy = -411.20402037 energy(sigma->0) = -411.22589414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10870 total energy-change (2. order) : 0.4265399E+00 (-0.3808743E-02) number of electron 674.0000014 magnetization 28.6988411 augmentation part 200.1710429 magnetization 22.0803359 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.272499 electrons x Angstroem Tr[quadrupol] -14428.372164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002172 eV added-field ion interaction 12.873622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47452E+00 rms(broyden)= 0.47452E+00 rms(prec ) = 0.48007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 5.6348 2.9948 2.2543 1.4990 1.4990 1.0417 1.0417 0.7101 0.7101 0.6642 0.6642 0.6599 0.3864 0.3864 0.1256 0.3641 0.3150 0.2729 0.2551 0.2574 0.1990 0.1946 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.52372094 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403203.06601566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40857142 PAW double counting = 62068.24540986 -60445.49946057 entropy T*S EENTRO = -0.03190996 eigenvalues EBANDS = -2435.41760284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81029111 eV energy without entropy = -410.77838115 energy(sigma->0) = -410.79965445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14548 total energy-change (2. order) :-0.4771099E+00 (-0.2274356E-01) number of electron 674.0000014 magnetization 30.9993199 augmentation part 200.2201643 magnetization 22.1907477 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.275448 electrons x Angstroem Tr[quadrupol] -14428.033305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002220 eV added-field ion interaction 11.369283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50273E+00 rms(broyden)= 0.50272E+00 rms(prec ) = 0.54762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 5.7988 4.7444 2.3762 1.4757 1.4757 1.1900 1.1900 0.7095 0.7095 0.6982 0.6982 0.6236 0.3865 0.3865 0.4496 0.1256 0.3332 0.3170 0.2655 0.2597 0.2492 0.1990 0.1946 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.01933460 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403197.15166282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45975973 PAW double counting = 62069.79040474 -60447.12372964 entropy T*S EENTRO = -0.01173181 eigenvalues EBANDS = -2440.29677147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28740097 eV energy without entropy = -411.27566916 energy(sigma->0) = -411.28349036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13556 total energy-change (2. order) :-0.2944864E+00 (-0.1016168E-01) number of electron 674.0000014 magnetization 32.9653832 augmentation part 200.2282031 magnetization 23.3632774 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.305584 electrons x Angstroem Tr[quadrupol] -14427.594256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002732 eV added-field ion interaction 11.701439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61072E+00 rms(broyden)= 0.61071E+00 rms(prec ) = 0.67986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 5.6088 5.6511 2.4266 1.4997 1.4997 1.1769 1.1769 0.7096 0.7096 0.7123 0.7123 0.5999 0.3865 0.3865 0.4614 0.1256 0.3338 0.3176 0.2637 0.2637 0.2493 0.1990 0.1947 0.1691 0.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35097829 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403187.92154781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53134077 PAW double counting = 62077.15976670 -60454.56956372 entropy T*S EENTRO = -0.01210462 eigenvalues EBANDS = -2450.14775270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58188738 eV energy without entropy = -411.56978275 energy(sigma->0) = -411.57785250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10589 total energy-change (2. order) : 0.2298574E+00 (-0.2366637E-02) number of electron 674.0000014 magnetization 25.4654996 augmentation part 200.2389575 magnetization 15.4132633 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.350207 electrons x Angstroem Tr[quadrupol] -14426.970766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003588 eV added-field ion interaction 12.365264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66475E+00 rms(broyden)= 0.66475E+00 rms(prec ) = 0.72578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 6.8692 2.5615 2.3006 1.0861 1.4268 1.4268 1.3338 1.3338 0.7104 0.7104 0.7061 0.7061 0.5963 0.5434 0.3866 0.3866 0.1256 0.3469 0.3162 0.2653 0.2653 0.2515 0.1990 0.1945 0.2091 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.01394708 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403178.60102604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90190641 PAW double counting = 62095.07530002 -60472.60858061 entropy T*S EENTRO = -0.00717083 eigenvalues EBANDS = -2460.15340167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35202993 eV energy without entropy = -411.34485910 energy(sigma->0) = -411.34963965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14771 total energy-change (2. order) :-0.6862081E+00 (-0.3156072E-01) number of electron 674.0000014 magnetization 19.9892146 augmentation part 200.1902966 magnetization 12.1321557 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.132729 electrons x Angstroem Tr[quadrupol] -14429.465724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction 2.310379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57819E+00 rms(broyden)= 0.57818E+00 rms(prec ) = 0.67773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 8.8727 2.1028 2.1028 2.1734 1.5778 1.5778 1.3368 1.3368 0.7115 0.7115 0.7361 0.7361 0.5348 0.5348 0.3865 0.3865 0.4685 0.1256 0.3533 0.3193 0.2695 0.2541 0.2524 0.1946 0.1987 0.1995 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.96213473 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403216.65421613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93532938 PAW double counting = 62026.67707290 -60403.77120569 entropy T*S EENTRO = -0.01346300 eigenvalues EBANDS = -2412.20088589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03823798 eV energy without entropy = -412.02477499 energy(sigma->0) = -412.03375032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14478 total energy-change (2. order) :-0.1731262E+00 (-0.2310574E-01) number of electron 674.0000014 magnetization 12.4165068 augmentation part 200.0970741 magnetization 7.1282029 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.049895 electrons x Angstroem Tr[quadrupol] -14431.706267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -0.273041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61299E+00 rms(broyden)= 0.61298E+00 rms(prec ) = 0.70350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 12.1243 2.2492 2.2492 2.1856 1.7097 1.7097 1.3012 1.3012 0.7123 0.7123 0.7544 0.7544 0.5935 0.5477 0.5477 0.3864 0.3864 0.1256 0.3651 0.3194 0.2917 0.2667 0.2567 0.2480 0.1692 0.1990 0.1944 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37915743 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403247.13502523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62313565 PAW double counting = 62002.80112735 -60379.78372547 entropy T*S EENTRO = -0.02357697 eigenvalues EBANDS = -2379.09945262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21136415 eV energy without entropy = -412.18778718 energy(sigma->0) = -412.20350516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14860 total energy-change (2. order) :-0.7531185E+00 (-0.2982772E-01) number of electron 674.0000014 magnetization 6.5515092 augmentation part 200.0165356 magnetization 4.4187949 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.264124 electrons x Angstroem Tr[quadrupol] -14434.396720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002041 eV added-field ion interaction -2.233419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55587E+00 rms(broyden)= 0.55585E+00 rms(prec ) = 0.60477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 14.3455 2.2671 2.2671 2.2023 1.7715 1.7715 1.2461 1.2461 0.7133 0.7133 0.7260 0.7260 0.6005 0.5613 0.5613 0.3865 0.3865 0.4445 0.1256 0.3279 0.3097 0.2763 0.2763 0.2536 0.2536 0.1692 0.1991 0.1947 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41681077 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403276.68321052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68829471 PAW double counting = 61947.55892586 -60324.40992773 entropy T*S EENTRO = -0.00362778 eigenvalues EBANDS = -2347.55874366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.96448262 eV energy without entropy = -412.96085485 energy(sigma->0) = -412.96327336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13337 total energy-change (2. order) :-0.1055117E+01 (-0.1256720E-01) number of electron 674.0000014 magnetization 5.4745169 augmentation part 200.0198586 magnetization 4.3878092 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.360230 electrons x Angstroem Tr[quadrupol] -14435.550863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003796 eV added-field ion interaction -18.093080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42409E+00 rms(broyden)= 0.42408E+00 rms(prec ) = 0.49857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 14.5181 2.2729 2.2729 2.1846 1.7912 1.7912 1.2304 1.2304 0.7139 0.7139 0.7155 0.7155 0.5966 0.5359 0.5359 0.4594 0.3866 0.3866 0.1256 0.3253 0.2980 0.2980 0.2733 0.2552 0.2552 0.1692 0.1998 0.1949 0.1975 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.55539457 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403294.55466067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59909502 PAW double counting = 61897.59057816 -60274.37860251 entropy T*S EENTRO = 0.01382975 eigenvalues EBANDS = -2313.87222981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01959977 eV energy without entropy = -414.03342952 energy(sigma->0) = -414.02420968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10436 total energy-change (2. order) :-0.2347323E+00 (-0.1020063E-02) number of electron 674.0000014 magnetization 5.5272890 augmentation part 200.0243939 magnetization 4.6018726 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.357883 electrons x Angstroem Tr[quadrupol] -14435.350108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003747 eV added-field ion interaction -25.449723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40096E+00 rms(broyden)= 0.40096E+00 rms(prec ) = 0.48300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 14.4056 2.3344 2.3344 2.1045 1.8242 1.8242 1.2217 1.2217 0.7131 0.7131 0.7265 0.7265 0.6019 0.6019 0.5942 0.5114 0.5114 0.3864 0.3864 0.3718 0.1256 0.3245 0.2948 0.2669 0.2575 0.2461 0.2312 0.1692 0.1990 0.1946 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.19880060 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403295.47408886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34523266 PAW double counting = 61898.06740497 -60274.94036430 entropy T*S EENTRO = 0.01087367 eigenvalues EBANDS = -2305.48918649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25433203 eV energy without entropy = -414.26520570 energy(sigma->0) = -414.25795659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10409 total energy-change (2. order) :-0.6570754E-01 (-0.6084584E-03) number of electron 674.0000014 magnetization 5.1702272 augmentation part 200.0347767 magnetization 4.2543105 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.355778 electrons x Angstroem Tr[quadrupol] -14435.035147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003703 eV added-field ion interaction -28.484555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36346E+00 rms(broyden)= 0.36346E+00 rms(prec ) = 0.42892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 15.8492 2.5340 2.5340 2.0504 2.0504 1.6006 1.2385 1.2385 1.0288 1.0288 0.7112 0.7112 0.7678 0.7678 0.5930 0.5652 0.5652 0.3865 0.3865 0.1256 0.3891 0.3391 0.3200 0.2705 0.2705 0.2550 0.2497 0.1991 0.1944 0.1949 0.1692 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.16401311 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403290.34474862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22552100 PAW double counting = 61915.66666328 -60292.74154980 entropy T*S EENTRO = 0.00975087 eigenvalues EBANDS = -2307.32668512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32003958 eV energy without entropy = -414.32979045 energy(sigma->0) = -414.32328987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13582 total energy-change (2. order) :-0.4171781E+00 (-0.4819909E-02) number of electron 674.0000014 magnetization 2.8557576 augmentation part 200.0896944 magnetization 2.0780362 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.380474 electrons x Angstroem Tr[quadrupol] -14434.385231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004235 eV added-field ion interaction -31.596961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26300E+00 rms(broyden)= 0.26299E+00 rms(prec ) = 0.28111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 19.5470 2.3567 2.3567 2.2384 2.2384 1.4753 1.2716 1.2716 1.0868 1.0868 0.7116 0.7116 0.7838 0.7838 0.6202 0.6202 0.5866 0.5184 0.3865 0.3865 0.1256 0.3353 0.3312 0.3036 0.2693 0.2573 0.2524 0.2426 0.1990 0.1947 0.1947 0.1692 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.05107451 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403268.39901722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58516471 PAW double counting = 61969.52216638 -60347.40296742 entropy T*S EENTRO = 0.00858897 eigenvalues EBANDS = -2325.12922333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73721768 eV energy without entropy = -414.74580665 energy(sigma->0) = -414.74008067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12805 total energy-change (2. order) :-0.2225984E+00 (-0.2917802E-02) number of electron 674.0000014 magnetization 1.9903851 augmentation part 200.1239825 magnetization 1.6201746 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.451089 electrons x Angstroem Tr[quadrupol] -14435.401403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005953 eV added-field ion interaction -21.310761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18485E+00 rms(broyden)= 0.18485E+00 rms(prec ) = 0.19832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 21.2949 2.2199 2.2199 2.2706 2.2706 1.5722 1.4635 1.4635 1.0290 1.0290 0.7116 0.7116 0.8075 0.8075 0.6520 0.6520 0.6127 0.5142 0.3865 0.3865 0.1256 0.3656 0.3656 0.3192 0.2940 0.2677 0.2571 0.2492 0.2392 0.1990 0.1948 0.1948 0.1692 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.33555749 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403262.48796012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19237833 PAW double counting = 61968.07827218 -60346.24941263 entropy T*S EENTRO = 0.00354105 eigenvalues EBANDS = -2340.85918811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95981611 eV energy without entropy = -414.96335715 energy(sigma->0) = -414.96099645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10876 total energy-change (2. order) :-0.1568012E+00 (-0.8884149E-03) number of electron 674.0000014 magnetization 2.0658530 augmentation part 200.1160285 magnetization 1.8744537 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.413932 electrons x Angstroem Tr[quadrupol] -14435.321279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005013 eV added-field ion interaction -25.730390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19512E+00 rms(broyden)= 0.19512E+00 rms(prec ) = 0.24102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 21.7528 2.1704 2.1704 2.3974 2.3974 1.5746 1.5746 1.5415 1.0427 1.0427 0.7111 0.7111 0.7574 0.7574 0.7237 0.7237 0.6510 0.4995 0.4995 0.3865 0.3865 0.3881 0.1256 0.3412 0.3196 0.2883 0.2689 0.2555 0.2499 0.2349 0.1990 0.1948 0.1948 0.1692 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.91686822 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403262.58659232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99589440 PAW double counting = 61969.70815273 -60347.90519745 entropy T*S EENTRO = 0.00279429 eigenvalues EBANDS = -2336.27553289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11661730 eV energy without entropy = -415.11941158 energy(sigma->0) = -415.11754872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10993 total energy-change (2. order) :-0.2126198E+00 (-0.7992594E-03) number of electron 674.0000014 magnetization 1.9209104 augmentation part 200.1204895 magnetization 1.7174286 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.389995 electrons x Angstroem Tr[quadrupol] -14434.724131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004450 eV added-field ion interaction -26.569631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15939E+00 rms(broyden)= 0.15939E+00 rms(prec ) = 0.19395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 22.2421 2.4191 2.4191 2.1248 2.1248 1.6695 1.6695 1.5735 1.0388 1.0388 0.7103 0.7103 0.8086 0.8086 0.7380 0.7380 0.6393 0.5478 0.5478 0.3865 0.3865 0.4459 0.1256 0.3426 0.3245 0.3056 0.2716 0.2676 0.2560 0.2484 0.2331 0.1990 0.1948 0.1948 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.07819022 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403248.28716754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67253525 PAW double counting = 61991.68745332 -60370.11481994 entropy T*S EENTRO = 0.00189397 eigenvalues EBANDS = -2349.39431809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32923709 eV energy without entropy = -415.33113106 energy(sigma->0) = -415.32986841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.1423758E+00 (-0.5540360E-03) number of electron 674.0000014 magnetization 1.5781210 augmentation part 200.1347987 magnetization 1.3970855 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.381828 electrons x Angstroem Tr[quadrupol] -14434.265557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004265 eV added-field ion interaction -26.013220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12397E+00 rms(broyden)= 0.12396E+00 rms(prec ) = 0.14126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 22.7308 2.0960 2.0960 2.3801 2.3801 1.7088 1.7088 1.7448 1.0072 1.0072 0.8639 0.8639 0.8265 0.8265 0.7102 0.7102 0.6040 0.5807 0.5807 0.4874 0.3865 0.3865 0.1256 0.3421 0.3421 0.3162 0.2844 0.2685 0.2562 0.2490 0.2365 0.1990 0.1948 0.1948 0.2090 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.63478526 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403233.93770731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43437392 PAW double counting = 61998.02296819 -60376.57573778 entropy T*S EENTRO = 0.00172198 eigenvalues EBANDS = -2364.07901291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47161293 eV energy without entropy = -415.47333491 energy(sigma->0) = -415.47218693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10901 total energy-change (2. order) :-0.1472732E+00 (-0.4756073E-03) number of electron 674.0000014 magnetization 1.2583076 augmentation part 200.1539419 magnetization 1.1357158 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.368751 electrons x Angstroem Tr[quadrupol] -14433.761486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003978 eV added-field ion interaction -25.122368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98007E-01 rms(broyden)= 0.98006E-01 rms(prec ) = 0.10536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 22.9398 2.0876 2.0876 2.3181 2.3181 2.0670 1.6975 1.6975 0.9838 0.9838 0.9220 0.9220 0.8746 0.8746 0.7107 0.7107 0.5870 0.5870 0.5865 0.3865 0.3865 0.4691 0.1256 0.3516 0.3516 0.3242 0.3242 0.2827 0.2687 0.2555 0.2495 0.2340 0.1990 0.1948 0.1948 0.1692 0.1685 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.52592481 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403218.03791905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19688788 PAW double counting = 61998.08802821 -60376.71340795 entropy T*S EENTRO = 0.00114981 eigenvalues EBANDS = -2380.70654556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61888614 eV energy without entropy = -415.62003595 energy(sigma->0) = -415.61926941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.1243987E+00 (-0.4374824E-03) number of electron 674.0000014 magnetization 1.2093595 augmentation part 200.1713676 magnetization 1.1375901 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.344107 electrons x Angstroem Tr[quadrupol] -14433.191474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003464 eV added-field ion interaction -22.416684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75531E-01 rms(broyden)= 0.75530E-01 rms(prec ) = 0.79191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 22.9235 2.6497 2.6497 2.0763 2.0763 2.1734 1.7233 1.7233 1.1774 1.1774 0.9696 0.9696 0.7111 0.7111 0.7807 0.7807 0.6059 0.6059 0.6122 0.5609 0.5609 0.3865 0.3865 0.1256 0.3754 0.3463 0.3198 0.2919 0.2686 0.2576 0.2540 0.2477 0.2334 0.1990 0.1948 0.1948 0.1692 0.1687 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.23212323 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403199.29824959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98427423 PAW double counting = 61998.83085362 -60377.49960668 entropy T*S EENTRO = 0.00105203 eigenvalues EBANDS = -2402.02072736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74328480 eV energy without entropy = -415.74433683 energy(sigma->0) = -415.74363548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12079 total energy-change (2. order) :-0.9043999E-01 (-0.7992337E-03) number of electron 674.0000014 magnetization 1.1055735 augmentation part 200.1910882 magnetization 1.0314798 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.279083 electrons x Angstroem Tr[quadrupol] -14432.099112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002279 eV added-field ion interaction -16.515416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61913E-01 rms(broyden)= 0.61912E-01 rms(prec ) = 0.64125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 22.9571 3.0000 3.0000 2.0783 2.0783 1.8178 1.7503 1.7503 1.3160 1.3160 1.0020 1.0020 0.7109 0.7109 0.7625 0.7625 0.6830 0.6830 0.6254 0.5736 0.5736 0.3865 0.3865 0.4202 0.1256 0.3448 0.3448 0.3200 0.2892 0.2686 0.2564 0.2506 0.2480 0.2328 0.1990 0.1948 0.1948 0.1692 0.1687 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.13457599 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403167.91908520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78109687 PAW double counting = 62013.36190495 -60392.13030844 entropy T*S EENTRO = 0.00081310 eigenvalues EBANDS = -2439.08971777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83372479 eV energy without entropy = -415.83453788 energy(sigma->0) = -415.83399582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11823 total energy-change (2. order) :-0.2889699E-01 (-0.6114954E-03) number of electron 674.0000014 magnetization 0.5955402 augmentation part 200.2120509 magnetization 0.5237334 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.208169 electrons x Angstroem Tr[quadrupol] -14431.018792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001268 eV added-field ion interaction -11.076692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54010E-01 rms(broyden)= 0.54008E-01 rms(prec ) = 0.54996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 23.2413 3.3004 3.0600 2.0925 2.0925 2.0385 2.0385 1.4388 1.4388 0.9917 0.9917 1.0542 0.7108 0.7108 0.8107 0.8107 0.8415 0.8415 0.5775 0.5775 0.5518 0.5518 0.3865 0.3865 0.3916 0.1256 0.3524 0.3183 0.3145 0.2863 0.2686 0.2563 0.2505 0.2448 0.2332 0.1990 0.1948 0.1948 0.1692 0.1687 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.57431153 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403138.82376765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66122728 PAW double counting = 62024.72831266 -60403.57901790 entropy T*S EENTRO = 0.00063172 eigenvalues EBANDS = -2473.45131514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86262178 eV energy without entropy = -415.86325350 energy(sigma->0) = -415.86283235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11519 total energy-change (2. order) :-0.6572402E-01 (-0.4922573E-03) number of electron 674.0000014 magnetization 0.1214795 augmentation part 200.2356395 magnetization 0.1193022 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.145971 electrons x Angstroem Tr[quadrupol] -14430.030222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000623 eV added-field ion interaction -6.896072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41200E-01 rms(broyden)= 0.41198E-01 rms(prec ) = 0.43358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 23.6972 5.1190 2.3987 2.3987 2.1054 2.1054 2.1474 1.3931 1.3931 1.2394 1.2394 0.9580 0.9580 0.7109 0.7109 0.7931 0.7931 0.7884 0.6042 0.6042 0.5590 0.5306 0.5306 0.3865 0.3865 0.1256 0.3608 0.3496 0.3201 0.2983 0.2836 0.2686 0.2559 0.2500 0.2438 0.2331 0.1990 0.1948 0.1948 0.1692 0.1687 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.75557596 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403113.17446374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52530252 PAW double counting = 62025.65349279 -60404.54016989 entropy T*S EENTRO = 0.00047360 eigenvalues EBANDS = -2503.17555276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92834580 eV energy without entropy = -415.92881940 energy(sigma->0) = -415.92850367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11811 total energy-change (2. order) :-0.6335458E-01 (-0.5471304E-03) number of electron 674.0000014 magnetization 0.0705036 augmentation part 200.2501025 magnetization 0.1224342 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.077505 electrons x Angstroem Tr[quadrupol] -14428.879976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction -2.967831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40592E-01 rms(broyden)= 0.40590E-01 rms(prec ) = 0.45169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 23.8914 6.4520 2.4887 2.4887 2.1072 2.1072 2.0122 1.4285 1.4285 1.3304 1.3304 0.9625 0.9625 0.7109 0.7109 0.7890 0.7890 0.7728 0.6321 0.6321 0.5883 0.5388 0.5388 0.3865 0.3865 0.4176 0.1256 0.3525 0.3393 0.3196 0.2911 0.2783 0.2686 0.2562 0.2501 0.2432 0.2330 0.1990 0.1948 0.1948 0.1692 0.1687 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68426422 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403086.46911830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41166505 PAW double counting = 62026.22039086 -60405.09366900 entropy T*S EENTRO = 0.00036217 eigenvalues EBANDS = -2533.77259108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99170038 eV energy without entropy = -415.99206255 energy(sigma->0) = -415.99182110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11225 total energy-change (2. order) :-0.6141466E-01 (-0.3030773E-03) number of electron 674.0000014 magnetization 0.0826572 augmentation part 200.2502315 magnetization 0.1207807 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.031818 electrons x Angstroem Tr[quadrupol] -14428.081878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.838638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40688E-01 rms(broyden)= 0.40687E-01 rms(prec ) = 0.46089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 23.8913 7.6357 2.1072 2.1072 2.4892 2.4892 2.3612 1.4921 1.4921 1.3713 1.3713 0.9732 0.9732 0.7108 0.7108 0.8006 0.8006 0.8129 0.8129 0.6325 0.5897 0.5897 0.5481 0.5481 0.3865 0.3865 0.1256 0.3682 0.3499 0.3264 0.3204 0.2913 0.2683 0.2722 0.2560 0.2499 0.2432 0.2331 0.1990 0.1948 0.1948 0.1692 0.1687 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81360331 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403070.28921724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33753916 PAW double counting = 62031.63265440 -60410.49718932 entropy T*S EENTRO = 0.00020586 eigenvalues EBANDS = -2552.07770692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05311504 eV energy without entropy = -416.05332090 energy(sigma->0) = -416.05318366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.7223119E-01 (-0.3781320E-03) number of electron 674.0000014 magnetization -0.1408987 augmentation part 200.2434519 magnetization -0.1260302 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.009790 electrons x Angstroem Tr[quadrupol] -14427.546955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.199627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37199E-01 rms(broyden)= 0.37199E-01 rms(prec ) = 0.41417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 24.1044 5.8123 2.9216 1.8616 1.8616 2.0056 1.8255 1.8255 1.2238 1.2238 0.9901 0.9901 0.8095 0.8095 0.7861 0.7861 0.5768 0.5768 0.5589 0.5589 0.4228 0.4228 0.1196 0.3550 0.3550 0.3213 0.3106 0.3106 0.1666 0.1687 0.1694 0.2875 0.2337 0.2692 0.2433 0.2495 0.2571 0.1993 0.1947 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45264103 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403062.18954285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27500884 PAW double counting = 62037.03694707 -60415.90555479 entropy T*S EENTRO = 0.00009663 eigenvalues EBANDS = -2560.82193788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12534623 eV energy without entropy = -416.12544286 energy(sigma->0) = -416.12537844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12245 total energy-change (2. order) : 0.1209638E-01 (-0.4925353E-03) number of electron 674.0000014 magnetization -0.0427166 augmentation part 200.2236927 magnetization 0.0074728 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.054952 electrons x Angstroem Tr[quadrupol] -14428.125308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -1.284448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26218E-01 rms(broyden)= 0.26215E-01 rms(prec ) = 0.29083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 23.8885 7.3470 2.9557 1.8597 1.8597 2.0145 2.0145 1.8817 1.2339 1.2339 0.9903 0.9903 0.7958 0.7958 0.8605 0.8605 0.5871 0.5871 0.6284 0.6284 0.5120 0.1178 0.4160 0.3601 0.3428 0.3428 0.3176 0.3176 0.1666 0.1687 0.1693 0.2901 0.2829 0.1993 0.1947 0.1947 0.2337 0.2432 0.2495 0.2603 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36773471 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403078.33544951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36088495 PAW double counting = 62026.06543916 -60404.81889096 entropy T*S EENTRO = 0.00050947 eigenvalues EBANDS = -2543.78047338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11324985 eV energy without entropy = -416.11375931 energy(sigma->0) = -416.11341967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.5257625E-01 (-0.1638510E-03) number of electron 674.0000014 magnetization 0.0707896 augmentation part 200.2191293 magnetization 0.1027291 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.056353 electrons x Angstroem Tr[quadrupol] -14428.005889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -1.485332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20077E-01 rms(broyden)= 0.20077E-01 rms(prec ) = 0.25293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 23.7894 8.1521 2.9138 1.8618 1.8618 2.0888 2.0888 1.8811 1.2818 1.2818 0.9908 0.9908 0.9014 0.9014 0.7984 0.7984 0.6807 0.6807 0.5815 0.5815 0.5040 0.5040 0.1225 0.3465 0.3465 0.3600 0.3309 0.3309 0.3311 0.2947 0.1666 0.1688 0.1693 0.1994 0.1947 0.1947 0.2765 0.2338 0.2435 0.2571 0.2532 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16684636 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403077.19552069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31038461 PAW double counting = 62028.29899446 -60407.06312282 entropy T*S EENTRO = 0.00053413 eigenvalues EBANDS = -2544.71093785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16582610 eV energy without entropy = -416.16636023 energy(sigma->0) = -416.16600414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.3594995E-01 (-0.1181247E-03) number of electron 674.0000014 magnetization 0.0867671 augmentation part 200.2154484 magnetization 0.0952215 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.065818 electrons x Angstroem Tr[quadrupol] -14427.982448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -1.734808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13417E-01 rms(broyden)= 0.13416E-01 rms(prec ) = 0.16757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 23.8859 9.2273 2.8152 1.8551 1.8551 2.1985 2.1985 2.0030 1.5193 1.5193 0.9955 0.9955 1.0359 1.0359 0.7993 0.7993 0.6823 0.6823 0.5868 0.5868 0.5437 0.5437 0.1277 0.3683 0.3525 0.3525 0.3394 0.3394 0.3310 0.3213 0.2925 0.1666 0.1688 0.1693 0.1995 0.1947 0.1947 0.2733 0.2338 0.2570 0.2436 0.2497 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91733623 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403077.43597901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27381438 PAW double counting = 62028.28011022 -60407.04657629 entropy T*S EENTRO = 0.00041352 eigenvalues EBANDS = -2544.21789081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20177605 eV energy without entropy = -416.20218957 energy(sigma->0) = -416.20191389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.4792829E-01 (-0.1242419E-03) number of electron 674.0000014 magnetization 0.0711425 augmentation part 200.2151515 magnetization 0.0665388 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.078262 electrons x Angstroem Tr[quadrupol] -14427.793408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -4.864863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88567E-02 rms(broyden)= 0.88554E-02 rms(prec ) = 0.97816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 23.9592 10.2398 2.7915 1.8536 1.8536 2.3215 2.3215 2.0375 1.6165 1.6165 0.9995 0.9995 1.0565 1.0565 0.7973 0.7973 0.6935 0.6935 0.5997 0.5997 0.5347 0.5347 0.5233 0.1271 0.4052 0.3351 0.3351 0.3570 0.3304 0.3304 0.3102 0.2932 0.1666 0.1687 0.1693 0.1995 0.1947 0.1947 0.2728 0.2338 0.2569 0.2435 0.2496 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78722914 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403077.21346807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22167287 PAW double counting = 62025.17202493 -60403.93150970 entropy T*S EENTRO = 0.00033494 eigenvalues EBANDS = -2541.31298417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24970434 eV energy without entropy = -416.25003928 energy(sigma->0) = -416.24981599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.3405152E-01 (-0.4733599E-04) number of electron 674.0000014 magnetization 0.0969230 augmentation part 200.2151372 magnetization 0.0905111 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.088453 electrons x Angstroem Tr[quadrupol] -14427.685564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -7.081786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10466E-01 rms(broyden)= 0.10466E-01 rms(prec ) = 0.14123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 19.7137 8.1448 1.9188 1.9188 2.2590 2.2590 1.8627 1.8627 1.1260 1.1260 1.0255 0.8101 0.8101 0.8581 0.8581 0.6476 0.6476 0.5009 0.4898 0.4142 0.4142 0.4037 0.1284 0.3658 0.3516 0.3290 0.1666 0.1691 0.1691 0.1950 0.1950 0.2158 0.3036 0.2967 0.2908 0.2728 0.2344 0.2513 0.2463 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.57025592 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403077.30135137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18769817 PAW double counting = 62023.39904088 -60402.15274621 entropy T*S EENTRO = 0.00034363 eigenvalues EBANDS = -2539.01399259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28375586 eV energy without entropy = -416.28409949 energy(sigma->0) = -416.28387040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.1362042E-01 (-0.2155957E-04) number of electron 674.0000014 magnetization 0.0958342 augmentation part 200.2137559 magnetization 0.0832105 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.097319 electrons x Angstroem Tr[quadrupol] -14427.705143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -8.372357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97031E-02 rms(broyden)= 0.97028E-02 rms(prec ) = 0.13331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 19.5117 8.9232 1.9162 1.9162 2.2288 2.1574 2.1574 1.7979 1.2998 1.2061 1.2061 0.8022 0.8022 0.8681 0.8681 0.6516 0.6516 0.5947 0.5947 0.4976 0.4169 0.4169 0.1321 0.3685 0.3685 0.3427 0.3212 0.1666 0.1692 0.1689 0.1950 0.1950 0.2163 0.3028 0.2923 0.2820 0.2722 0.2344 0.2510 0.2429 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.27963645 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403079.31894652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18168242 PAW double counting = 62023.65112771 -60402.40723471 entropy T*S EENTRO = 0.00039616 eigenvalues EBANDS = -2535.71103351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29737628 eV energy without entropy = -416.29777244 energy(sigma->0) = -416.29750833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9869 total energy-change (2. order) :-0.1856885E-01 (-0.1652173E-04) number of electron 674.0000014 magnetization 0.0564880 augmentation part 200.2139818 magnetization 0.0397665 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.100581 electrons x Angstroem Tr[quadrupol] -14427.708318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -8.653010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60786E-02 rms(broyden)= 0.60782E-02 rms(prec ) = 0.70515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 19.5479 9.5554 1.8835 1.8835 2.4001 2.4001 2.3038 1.6981 1.6981 1.0907 1.0907 0.8037 0.8037 0.8477 0.8477 0.8450 0.6312 0.6312 0.5825 0.4989 0.4065 0.4065 0.1260 0.3912 0.3912 0.3526 0.1666 0.1691 0.1691 0.1948 0.1950 0.2139 0.3332 0.3167 0.3024 0.2926 0.2733 0.2683 0.2342 0.2506 0.2464 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.99896478 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403079.65897933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16508424 PAW double counting = 62022.81784796 -60401.57043448 entropy T*S EENTRO = 0.00046788 eigenvalues EBANDS = -2535.09589191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31594513 eV energy without entropy = -416.31641302 energy(sigma->0) = -416.31610109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9367 total energy-change (2. order) :-0.9009772E-02 (-0.9655493E-05) number of electron 674.0000014 magnetization 0.0224010 augmentation part 200.2148360 magnetization 0.0098206 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.106240 electrons x Angstroem Tr[quadrupol] -14427.757789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction -8.822820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34465E-02 rms(broyden)= 0.34460E-02 rms(prec ) = 0.36952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 19.6019 9.8460 2.8948 1.8841 1.8841 2.2914 2.2914 1.7586 1.7586 1.0201 1.0201 1.0211 0.8192 0.8192 0.8605 0.8605 0.6283 0.6283 0.5697 0.5697 0.5058 0.4231 0.4231 0.1180 0.3748 0.3748 0.3473 0.1666 0.1692 0.1692 0.3249 0.1947 0.1949 0.2137 0.3028 0.3028 0.2919 0.2339 0.2726 0.2606 0.2499 0.2461 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.82912079 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403080.60357581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15696738 PAW double counting = 62021.46494781 -60400.21586420 entropy T*S EENTRO = 0.00048295 eigenvalues EBANDS = -2533.98402954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32495490 eV energy without entropy = -416.32543785 energy(sigma->0) = -416.32511589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7956 total energy-change (2. order) :-0.1841817E-02 (-0.3413613E-05) number of electron 674.0000014 magnetization -0.0046568 augmentation part 200.2154731 magnetization -0.0102072 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.112016 electrons x Angstroem Tr[quadrupol] -14427.819527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -8.968316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22563E-02 rms(broyden)= 0.22558E-02 rms(prec ) = 0.25961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 19.5953 9.9474 3.2083 1.8956 1.8956 2.2991 2.2991 1.7952 1.7952 1.1009 1.0431 1.0431 0.8242 0.8242 0.8899 0.8899 0.7307 0.6149 0.6149 0.6217 0.5028 0.4174 0.4174 0.4204 0.1187 0.3808 0.3580 0.1666 0.1692 0.1692 0.3367 0.1949 0.1949 0.2111 0.3249 0.3038 0.2919 0.2919 0.2726 0.2340 0.2543 0.2492 0.2457 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.68358793 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403081.76609212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15633736 PAW double counting = 62020.77299795 -60399.52616917 entropy T*S EENTRO = 0.00049354 eigenvalues EBANDS = -2532.67494792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32679672 eV energy without entropy = -416.32729026 energy(sigma->0) = -416.32696123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7523 total energy-change (2. order) :-0.1207489E-02 (-0.2768731E-05) number of electron 674.0000014 magnetization -0.0217944 augmentation part 200.2159142 magnetization -0.0207737 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.117037 electrons x Angstroem Tr[quadrupol] -14427.899670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction -8.671876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21817E-02 rms(broyden)= 0.21813E-02 rms(prec ) = 0.27211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 13.9152 8.2646 3.3715 2.4100 2.2083 1.3971 1.3971 1.6488 1.4586 0.7857 0.7857 0.9151 0.9151 0.8715 0.8715 0.6699 0.6699 0.5627 0.5627 0.4689 0.1074 0.4007 0.3818 0.3705 0.3486 0.3305 0.1666 0.1690 0.1690 0.1985 0.1951 0.3123 0.2901 0.2768 0.2720 0.2327 0.2426 0.2506 0.2487 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.97999380 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403082.86618059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15642287 PAW double counting = 62020.59275621 -60399.34934611 entropy T*S EENTRO = 0.00050262 eigenvalues EBANDS = -2531.86914872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32800421 eV energy without entropy = -416.32850682 energy(sigma->0) = -416.32817175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7148 total energy-change (2. order) :-0.1069299E-02 (-0.1889946E-05) number of electron 674.0000014 magnetization -0.0298846 augmentation part 200.2158376 magnetization -0.0251447 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.120338 electrons x Angstroem Tr[quadrupol] -14427.953993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction -8.557484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17413E-02 rms(broyden)= 0.17408E-02 rms(prec ) = 0.18318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 13.9400 8.5968 3.5556 2.5509 2.2007 1.4448 1.4448 1.5839 1.4740 1.1059 1.1059 0.7961 0.7961 0.8294 0.8294 0.6877 0.6877 0.6682 0.5593 0.4533 0.4533 0.1024 0.3961 0.3684 0.3521 0.3521 0.1666 0.1690 0.1690 0.1985 0.1951 0.3269 0.3131 0.2900 0.2758 0.2714 0.2330 0.2506 0.2486 0.2423 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.09436320 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403083.69736100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15646934 PAW double counting = 62020.82299165 -60399.58192432 entropy T*S EENTRO = 0.00051133 eigenvalues EBANDS = -2531.15111942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32907351 eV energy without entropy = -416.32958483 energy(sigma->0) = -416.32924395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6750 total energy-change (2. order) :-0.5627216E-03 (-0.1065526E-05) number of electron 674.0000014 magnetization -0.0217414 augmentation part 200.2156350 magnetization -0.0150419 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.122265 electrons x Angstroem Tr[quadrupol] -14427.989089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction -8.329697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16992E-02 rms(broyden)= 0.16988E-02 rms(prec ) = 0.17699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 14.0682 8.9865 3.7472 2.5688 2.1973 1.3987 1.3987 1.6833 1.6833 1.4303 0.7941 0.7941 1.0161 0.7977 0.7977 0.6994 0.6994 0.7505 0.5553 0.5075 0.5075 0.4271 0.1016 0.3724 0.3724 0.1666 0.1690 0.1690 0.1972 0.1951 0.3457 0.3259 0.3189 0.2966 0.2893 0.2761 0.2720 0.2324 0.2514 0.2485 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32213677 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403084.15728945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15677954 PAW double counting = 62021.00848885 -60399.76817155 entropy T*S EENTRO = 0.00050495 eigenvalues EBANDS = -2530.91908106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32963623 eV energy without entropy = -416.33014118 energy(sigma->0) = -416.32980455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6852 total energy-change (2. order) :-0.3706793E-03 (-0.1064718E-05) number of electron 674.0000014 magnetization -0.0064721 augmentation part 200.2153485 magnetization -0.0010915 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.123605 electrons x Angstroem Tr[quadrupol] -14428.019234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -8.052175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99265E-03 rms(broyden)= 0.99194E-03 rms(prec ) = 0.10835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 14.1340 9.4477 3.8486 2.5427 2.0337 1.9498 1.9498 1.3009 1.3009 1.4463 0.8144 0.8144 0.9138 0.9138 0.8881 0.8881 0.7038 0.7038 0.6266 0.5545 0.1037 0.4770 0.4770 0.1666 0.1691 0.1691 0.1962 0.1953 0.3885 0.3625 0.3625 0.3396 0.3298 0.3143 0.2904 0.2848 0.2754 0.2698 0.2326 0.2503 0.2489 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.59964850 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403084.51522624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15726540 PAW double counting = 62021.18032321 -60399.93958045 entropy T*S EENTRO = 0.00049711 eigenvalues EBANDS = -2530.83993015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33000691 eV energy without entropy = -416.33050402 energy(sigma->0) = -416.33017261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6404 total energy-change (2. order) :-0.1663138E-03 (-0.4783198E-06) number of electron 674.0000014 magnetization 0.0054859 augmentation part 200.2150388 magnetization 0.0071874 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.124347 electrons x Angstroem Tr[quadrupol] -14428.047280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction -7.729559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47606E-03 rms(broyden)= 0.47458E-03 rms(prec ) = 0.56933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 14.5383 9.8604 3.8715 2.5603 2.1086 2.1086 1.8464 1.2999 1.2999 1.4917 1.1140 1.1140 0.8239 0.8239 0.8525 0.8023 0.7014 0.7014 0.6680 0.5568 0.5024 0.5024 0.1078 0.4286 0.3723 0.3723 0.1666 0.1691 0.1691 0.1952 0.1961 0.3500 0.3365 0.3274 0.3097 0.2325 0.2493 0.2493 0.2427 0.2427 0.2901 0.2806 0.2752 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.92225987 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403084.82698906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15824185 PAW double counting = 62021.24233793 -60400.00023591 entropy T*S EENTRO = 0.00048886 eigenvalues EBANDS = -2530.85327248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33017322 eV energy without entropy = -416.33066208 energy(sigma->0) = -416.33033618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4984 total energy-change (2. order) :-0.6265155E-04 (-0.2428026E-06) number of electron 674.0000014 magnetization 0.0061149 augmentation part 200.2149189 magnetization 0.0046745 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.124856 electrons x Angstroem Tr[quadrupol] -14428.054952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -7.761197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51007E-03 rms(broyden)= 0.50870E-03 rms(prec ) = 0.57326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 9.7174 7.5610 3.2545 2.1768 2.1768 2.2364 1.4804 1.0035 1.0035 1.2017 1.2017 1.1918 0.7752 0.7752 0.8916 0.7450 0.7450 0.6648 0.6648 0.5785 0.0717 0.4583 0.3913 0.3720 0.1666 0.1694 0.1812 0.1953 0.3449 0.3283 0.3128 0.3043 0.2286 0.2430 0.2464 0.2464 0.2675 0.2675 0.2777 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.89061742 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403085.03908932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15877959 PAW double counting = 62021.20627649 -60399.96319261 entropy T*S EENTRO = 0.00048718 eigenvalues EBANDS = -2530.61111034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33023587 eV energy without entropy = -416.33072306 energy(sigma->0) = -416.33039827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4042 total energy-change (2. order) :-0.2083409E-04 (-0.1080397E-06) number of electron 674.0000014 magnetization 0.0086331 augmentation part 200.2151690 magnetization 0.0069533 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.125541 electrons x Angstroem Tr[quadrupol] -14428.062397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -7.803763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39207E-03 rms(broyden)= 0.39031E-03 rms(prec ) = 0.42916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1468 9.6235 7.9221 3.3549 2.2532 2.2532 2.2172 1.6542 1.5298 1.1040 1.1040 1.1566 1.1566 0.7577 0.7577 0.9931 0.7329 0.7329 0.6639 0.6639 0.5685 0.5685 0.0752 0.3898 0.1814 0.1666 0.1692 0.1952 0.3724 0.3619 0.3432 0.3288 0.3132 0.3029 0.2285 0.2430 0.2463 0.2463 0.2654 0.2672 0.2778 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.84804669 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403085.18560547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15863925 PAW double counting = 62021.03675629 -60399.79374562 entropy T*S EENTRO = 0.00048952 eigenvalues EBANDS = -2530.42183309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33025671 eV energy without entropy = -416.33074623 energy(sigma->0) = -416.33041988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.3712867E-04 (-0.8675786E-07) number of electron 674.0000014 magnetization 0.0063583 augmentation part 200.2152157 magnetization 0.0042241 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.125147 electrons x Angstroem Tr[quadrupol] -14428.319371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -2.925190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73601E-03 rms(broyden)= 0.73504E-03 rms(prec ) = 0.10043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1403 9.6179 7.8975 3.4862 2.3134 2.3134 2.2225 1.8965 1.5005 1.1021 1.1021 1.0884 1.0884 1.0793 0.7575 0.7575 0.0504 0.7105 0.7105 0.6624 0.6624 0.6029 0.6029 0.5021 0.3897 0.1667 0.1690 0.1814 0.1952 0.3721 0.3610 0.3387 0.3287 0.3132 0.3029 0.2285 0.2429 0.2464 0.2464 0.2660 0.2679 0.2767 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.72662229 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403085.41638479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15892836 PAW double counting = 62021.00069968 -60399.75771186 entropy T*S EENTRO = 0.00049401 eigenvalues EBANDS = -2535.06993725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33029384 eV energy without entropy = -416.33078785 energy(sigma->0) = -416.33045851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2581 total energy-change (2. order) :-0.1091659E-04 (-0.1584540E-07) number of electron 674.0000014 magnetization 0.0035293 augmentation part 200.2152223 magnetization 0.0019581 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.125168 electrons x Angstroem Tr[quadrupol] -14428.437373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -0.684963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46531E-03 rms(broyden)= 0.46383E-03 rms(prec ) = 0.63371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 9.6652 7.8281 3.6503 2.3598 2.3598 2.0864 2.0864 1.4750 1.1084 1.1084 1.1972 0.7597 0.7597 0.9656 0.9656 0.8235 0.8235 0.7532 0.6646 0.6646 0.0502 0.6107 0.5667 0.3912 0.1666 0.1692 0.1814 0.3730 0.3640 0.1952 0.3450 0.2096 0.3287 0.3136 0.3014 0.2438 0.2438 0.2451 0.2505 0.2678 0.2738 0.2755 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96684959 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403085.48594064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15896037 PAW double counting = 62020.97554348 -60399.73251846 entropy T*S EENTRO = 0.00049336 eigenvalues EBANDS = -2537.24068816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33030475 eV energy without entropy = -416.33079811 energy(sigma->0) = -416.33046921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2555 total energy-change (2. order) :-0.6861388E-05 (-0.1211700E-07) number of electron 674.0000014 magnetization 0.0035293 augmentation part 200.2152223 magnetization 0.0019581 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.125522 electrons x Angstroem Tr[quadrupol] -14428.497711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction 0.436627 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08843731 Ewald energy TEWEN = 353175.07636240 -Hartree energ DENC = -403085.52582125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15894584 PAW double counting = 62020.95052899 -60399.70743991 entropy T*S EENTRO = 0.00048981 eigenvalues EBANDS = -2538.32244812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33031162 eV energy without entropy = -416.33080142 energy(sigma->0) = -416.33047488 -------------------------------------------------------------------------------------------------------- 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 -73.8420 2 -73.8375 3 -73.8455 4 -73.8334 5 -73.8399 6 -73.8268 7 -73.8397 8 -73.8348 9 -73.8378 10 -73.8370 11 -73.8423 12 -73.8409 13 -73.8345 14 -73.8359 15 -73.8386 16 -73.8318 17 -74.3665 18 -74.3583 19 -74.3636 20 -74.3545 21 -74.3561 22 -74.3582 23 -74.3503 24 -74.3589 25 -74.3613 26 -74.3603 27 -74.3542 28 -74.3577 29 -74.3659 30 -74.3698 31 -74.3493 32 -74.3715 33 -74.3833 34 -74.3506 35 -74.3937 36 -74.3699 37 -74.3512 38 -74.3620 39 -74.3576 40 -74.3680 41 -74.3519 42 -74.3585 43 -74.3534 44 -74.3505 45 -74.3398 46 -74.3616 47 -74.3786 48 -74.3502 49 -73.9471 50 -73.8228 51 -73.9097 52 -73.8204 53 -73.8526 54 -73.8504 55 -73.8459 56 -73.8647 57 -73.8341 58 -73.8413 59 -73.8549 60 -73.8388 61 -73.8699 62 -73.8111 63 -73.8666 64 -73.8671 65 -42.0510 66 -40.8604 67 -39.8456 68 -40.0641 69 -77.7119 70 -76.5359 71 -76.8285 72 -76.5667 73 -94.7950 E-fermi : -0.1887 XC(G=0): -5.1562 alpha+bet : -5.3832 Fermi energy: -0.1887398250 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6760 1.00000 2 -22.2838 1.00000 3 -21.3171 1.00000 4 -20.9396 1.00000 5 -10.9110 1.00000 6 -10.3702 1.00000 7 -9.7972 1.00000 8 -8.8380 1.00000 9 -8.4345 1.00000 10 -7.9763 1.00000 11 -7.9615 1.00000 12 -7.9588 1.00000 13 -7.9537 1.00000 14 -7.9517 1.00000 15 -7.9507 1.00000 16 -7.7500 1.00000 17 -7.3148 1.00000 18 -7.2684 1.00000 19 -7.0292 1.00000 20 -7.0277 1.00000 21 -7.0251 1.00000 22 -6.8878 1.00000 23 -6.8869 1.00000 24 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-.402E+01 0.866E-04 -.253E-03 0.398E-02 ----------------------------------------------------------------------------------------------- -.418E+02 -.679E+01 -.316E+01 0.142E-12 -.313E-12 0.500E-11 0.418E+02 0.679E+01 0.361E+01 -.177E-04 -.163E-03 -.459E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02073 6.37360 0.02019 -0.005475 0.003140 -0.003768 9.63525 8.77242 0.01746 -0.001024 0.000209 -0.016620 8.25022 6.37320 0.02180 0.001944 0.007276 0.001610 6.86408 8.77380 0.01813 -0.002688 -0.001183 -0.006377 12.40727 3.97128 0.02155 0.005588 -0.000488 0.002433 11.02147 1.57192 0.02000 0.005820 0.000065 0.014541 9.63577 3.97231 0.01864 0.000566 0.003562 0.000511 2.70555 1.57287 0.02042 0.007148 0.011691 0.001345 15.17899 8.77393 0.02159 -0.000164 0.000392 -0.002450 13.79239 6.37339 0.02099 -0.007820 -0.000077 -0.006913 12.40674 8.77296 0.01955 -0.002163 -0.001021 -0.007048 5.47809 6.37315 0.02211 0.004100 0.003339 -0.000372 8.25019 1.57107 0.01994 -0.001385 0.000178 0.006563 6.86437 3.97213 0.02197 -0.001339 0.000903 -0.004847 5.47802 1.57154 0.02167 -0.008491 -0.001469 0.003355 4.09180 3.97205 0.02038 -0.004052 -0.001770 0.003891 12.40694 7.17022 2.31509 -0.004531 -0.001971 -0.043607 11.02270 4.77089 2.31368 -0.004818 -0.007683 -0.038856 9.63568 7.17180 2.31859 0.000434 -0.004967 -0.039126 13.79713 4.77033 2.32054 -0.013122 -0.012845 -0.053386 11.02010 9.57161 2.31471 0.007412 -0.000797 -0.040349 4.09368 2.37475 2.32129 0.019019 -0.002701 -0.008267 8.25113 9.57371 2.31104 0.002665 0.000252 -0.051083 12.41494 2.37492 2.32268 0.007733 -0.005225 -0.027595 8.24777 4.77243 2.31662 0.011438 -0.017970 -0.043035 6.86374 7.17044 2.31748 0.015328 -0.001615 -0.047719 5.47604 4.77094 2.32020 0.017924 -0.012279 -0.083753 15.17932 7.16707 2.31639 -0.008914 0.010101 -0.066306 9.63641 2.37095 2.31538 -0.000916 0.002875 -0.025113 13.79311 9.57221 2.31634 -0.007947 0.003537 -0.033042 6.85944 2.37319 2.31761 0.013212 -0.007978 -0.045120 16.56591 9.56955 2.31655 0.003057 0.013783 -0.036529 5.47727 3.16823 4.57793 0.023956 0.002676 0.033897 4.09316 5.56709 4.56988 -0.004623 0.005174 -0.017815 2.71859 3.16971 4.59029 -0.006812 -0.006253 0.037559 12.40432 5.56356 4.56551 -0.018012 -0.004770 0.008860 6.86774 0.76789 4.56928 -0.009908 -0.000800 0.039255 11.02200 7.96627 4.56728 0.002366 0.005618 0.017384 4.09220 0.76314 4.56700 -0.002464 -0.006290 0.026106 13.79442 7.96981 4.56279 0.000750 0.021268 0.005426 9.63458 5.56187 4.57200 -0.008946 0.007619 0.041252 8.25274 3.16254 4.56502 0.014226 -0.025524 0.012603 6.86760 5.56479 4.57064 0.047514 0.028205 -0.054960 11.02229 3.16415 4.56757 0.019577 -0.013347 0.006979 8.24873 7.96734 4.56684 -0.002141 -0.001158 0.020840 1.31892 0.76683 4.56496 0.016952 0.006973 0.030082 5.47749 7.96829 4.56698 0.003646 0.056437 -0.046102 9.63491 0.76789 4.57158 0.012604 0.005111 0.021700 6.87967 3.94627 6.84014 -0.112982 0.044783 -0.224559 5.47901 1.54482 6.86077 -0.019069 -0.003534 0.059729 4.08358 3.96735 6.88217 -0.036096 0.063869 -0.004877 8.25399 1.55726 6.88703 0.014484 -0.057825 -0.057905 5.49258 6.38553 6.83279 -0.004455 0.053667 -0.108971 15.17591 8.76581 6.86453 0.001817 0.012303 0.048044 13.77470 6.37298 6.84101 0.008506 0.023662 -0.007986 12.40594 8.76074 6.86241 -0.001150 0.019295 0.034597 2.70226 1.54651 6.86245 0.013991 0.022622 0.052981 12.39548 3.95847 6.86364 0.004660 0.012574 0.049612 11.02136 1.55723 6.86415 -0.003871 0.009227 0.038962 9.64352 3.95656 6.87701 0.103282 0.012434 -0.125856 9.63544 8.75419 6.86338 -0.006150 0.006015 0.029036 8.26061 6.36105 6.88741 0.084759 0.132544 -0.131007 6.86901 8.76166 6.86270 0.017049 0.018015 0.038427 11.01727 6.35809 6.86570 -0.017630 0.003084 0.033968 7.90549 3.66431 9.30933 2.311324 -2.119530 -0.784407 7.88472 5.28270 9.08608 0.421586 -0.494766 -0.185297 5.51599 4.61519 9.41627 -0.294043 0.108327 -0.167447 4.56950 5.85600 9.37036 -0.140489 -0.545145 -0.184395 7.41366 4.44534 9.33753 -2.967840 2.207673 -0.761428 4.58993 4.88243 9.18822 0.174539 0.192919 0.607304 8.82887 4.00711 11.26846 2.067013 1.216895 0.328049 6.48906 5.26228 11.58002 1.338219 0.761086 0.330703 7.43954 4.15243 11.55801 -3.094674 -1.760397 1.606690 ----------------------------------------------------------------------------------- total drift: 0.000718 0.000105 -0.005288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0671086787 eV energy without entropy= -454.0675984841 energy(sigma->0) = -454.06727195 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.201 7.791 4 0.375 0.214 7.203 7.791 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 7.791 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.202 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.214 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.274 7.197 7.837 18 0.366 0.273 7.198 7.837 19 0.366 0.274 7.197 7.836 20 0.366 0.274 7.199 7.838 21 0.366 0.273 7.198 7.837 22 0.366 0.274 7.198 7.837 23 0.365 0.273 7.198 7.837 24 0.365 0.273 7.197 7.835 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.198 7.837 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.838 29 0.366 0.273 7.196 7.835 30 0.366 0.274 7.196 7.835 31 0.365 0.273 7.199 7.837 32 0.366 0.274 7.195 7.835 33 0.366 0.276 7.193 7.836 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.275 7.198 7.839 41 0.365 0.272 7.199 7.837 42 0.366 0.275 7.198 7.839 43 0.366 0.275 7.200 7.841 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.198 7.838 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.838 49 0.367 0.223 7.215 7.805 50 0.375 0.214 7.208 7.796 51 0.355 0.215 7.202 7.772 52 0.376 0.215 7.207 7.797 53 0.373 0.217 7.221 7.810 54 0.376 0.216 7.203 7.794 55 0.377 0.215 7.211 7.802 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.205 7.793 58 0.375 0.214 7.205 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.210 7.804 61 0.377 0.217 7.200 7.793 62 0.380 0.218 7.215 7.814 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.200 7.794 65 1.231 0.731 0.413 2.374 66 1.126 0.621 0.339 2.086 67 1.153 0.650 0.343 2.146 68 1.154 0.606 0.339 2.098 69 0.147 0.651 0.000 0.798 70 0.148 0.637 0.000 0.785 71 0.155 0.628 0.000 0.783 72 0.155 0.622 0.000 0.778 73 0.523 0.685 0.125 1.333 -------------------------------------------------- tot 29.49 21.48 462.42 513.38 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): 6016.717 User time (sec): 5067.650 System time (sec): 949.067 Elapsed time (sec): 6020.586 Maximum memory used (kb): 212904. Average memory used (kb): N/A Minor page faults: 192998 Major page faults: 0 Voluntary context switches: 3033