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 2024.09.19 02:18:02 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 2.81 3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 8 2.77 3 2.77 23 2.80 32 2.80 26 2.81 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 2.80 24 2.80 20 2.80 6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 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 1 2.77 3 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 2.80 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 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 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.81 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 9 2.77 3 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 2.81 14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 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 2 2.77 8 2.77 14 2.77 13 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 14 2.77 12 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 2.78 5 2.80 7 2.80 1 2.80 19 0.496 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 41 2.77 26 2.77 25 2.77 23 2.77 18 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.81 21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 37 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 0.245 0.247 0.080- 33 2.76 31 2.76 39 2.76 24 2.77 27 2.77 20 2.77 35 2.77 23 2.77 21 2.77 16 2.80 15 2.80 8 2.81 23 0.246 0.997 0.080- 39 2.76 46 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77 26 2.78 8 2.80 2 2.80 4 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 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 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.78 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 19 2.77 28 2.77 27 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 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 34 2.76 47 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 25 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 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 22 2.76 33 2.77 27 2.77 37 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 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 49 2.76 22 2.76 31 2.77 27 2.77 43 2.77 34 2.77 37 2.77 42 2.77 39 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 20 2.78 46 2.78 44 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 55 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 31 2.77 40 2.77 21 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 61 2.79 56 2.79 64 2.80 39 0.329 0.079 0.157- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.579 0.579 0.158- 43 2.76 25 2.77 42 2.77 36 2.77 18 2.77 44 2.77 19 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.77 33 2.77 60 2.81 52 2.82 43 0.330 0.579 0.157- 25 2.76 27 2.76 41 2.76 26 2.77 53 2.77 45 2.77 33 2.77 42 2.77 34 2.78 47 2.78 49 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 23 2.77 46 2.77 38 2.77 41 2.78 63 2.79 61 2.79 62 2.82 46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.77 44 2.77 47 2.77 48 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- 53 2.76 26 2.76 32 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77 34 2.77 43 2.78 63 2.80 54 2.80 48 0.829 0.080 0.157- 42 2.76 30 2.77 37 2.77 32 2.77 44 2.77 29 2.77 40 2.77 46 2.77 47 2.77 59 2.79 54 2.80 52 2.81 49 0.414 0.411 0.235- 65 2.69 52 2.76 33 2.76 42 2.76 60 2.77 50 2.78 43 2.78 62 2.79 51 2.79 53 2.80 50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.78 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80 33 2.80 51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81 34 2.81 52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 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 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80 49 2.80 55 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 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79 53 2.81 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 2.79 37 2.80 40 2.80 57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 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 2.77 55 2.78 57 2.78 35 2.79 44 2.79 36 2.80 59 0.913 0.162 0.236- 60 2.77 52 2.77 54 2.77 58 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 64 2.76 59 2.77 49 2.77 52 2.77 62 2.78 44 2.80 41 2.80 42 2.81 61 0.413 0.912 0.236- 62 2.76 63 2.77 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.414 0.663 0.237- 66 2.49 64 2.75 61 2.76 53 2.77 63 2.77 60 2.78 49 2.79 41 2.81 43 2.82 45 2.82 63 0.163 0.912 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 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.524 0.386 0.319- 69 0.94 66 1.55 49 2.69 66 0.440 0.546 0.313- 69 0.93 65 1.55 62 2.49 67 0.259 0.481 0.324- 70 1.02 68 1.59 68 0.106 0.614 0.323- 70 1.01 67 1.59 53 2.75 69 0.436 0.466 0.318- 66 0.93 65 0.94 70 0.159 0.510 0.317- 68 1.01 67 1.02 71 0.586 0.420 0.388- 72 0.316 0.548 0.399- 73 0.456 0.425 0.399- 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) 0.661965340 0.663754080 0.000641560 0.412116180 0.913556760 0.000521160 0.412125940 0.663713270 0.000712810 0.162083620 0.913713990 0.000566090 0.912190290 0.413509900 0.000705200 0.912128940 0.163636220 0.000657390 0.662124920 0.413646370 0.000588070 0.161971050 0.163791620 0.000655690 0.912060550 0.913730080 0.000707630 0.911975970 0.663714220 0.000677840 0.662054640 0.913618510 0.000618480 0.162098390 0.663694840 0.000727800 0.662200360 0.163536820 0.000645540 0.412162420 0.413619050 0.000717860 0.412114420 0.163592920 0.000711030 0.162080820 0.413602810 0.000662200 0.745557160 0.746652980 0.079726910 0.745679600 0.496754560 0.079672520 0.495518090 0.746836760 0.079868540 0.995950930 0.496679360 0.079925440 0.495419620 0.996778700 0.079714250 0.245491180 0.247270140 0.079995000 0.245546380 0.997053130 0.079552960 0.996085380 0.247292280 0.080040740 0.495280220 0.496918970 0.079792540 0.245610130 0.746668880 0.079823870 0.245397820 0.496757510 0.079885460 0.995779350 0.746320530 0.079757110 0.745585320 0.246849000 0.079755960 0.745477010 0.996852110 0.079786750 0.494967060 0.247079500 0.079822310 0.995765660 0.996550470 0.079799170 0.329037230 0.329888070 0.157686880 0.079078640 0.579790970 0.157291690 0.080052920 0.330007920 0.158151670 0.828922100 0.579316000 0.157238710 0.579316260 0.079909910 0.157435340 0.579161210 0.829619620 0.157315460 0.329248710 0.079371510 0.157316850 0.828996280 0.830074750 0.157145790 0.579223810 0.579168700 0.157520930 0.579619060 0.329201510 0.157264490 0.329692720 0.579479490 0.157344390 0.829303330 0.329450530 0.157340210 0.328971360 0.829722450 0.157304240 0.078937540 0.079798440 0.157256790 0.078927970 0.829969380 0.157251710 0.828896680 0.079920310 0.157482860 0.414461030 0.410968030 0.235201940 0.413465400 0.160932370 0.236256370 0.161284770 0.413551540 0.236810610 0.663360700 0.161988900 0.237108630 0.162752750 0.665146700 0.234945260 0.912186050 0.912906640 0.236377500 0.910388420 0.663744690 0.235418170 0.662570810 0.912456380 0.236262660 0.163071670 0.161113710 0.236309210 0.911792020 0.412223930 0.236340050 0.912817010 0.162127950 0.236320040 0.663851670 0.411997630 0.236691310 0.413031470 0.911671130 0.236288240 0.413725520 0.662610070 0.237182030 0.163200790 0.912491890 0.236285550 0.662421570 0.662079390 0.236371410 0.524134000 0.385795140 0.319467290 0.439991940 0.546119010 0.312593820 0.258788010 0.481411250 0.324171480 0.106496510 0.613556830 0.322551950 0.435766080 0.465574940 0.317918570 0.158555960 0.509955770 0.316716780 0.586263270 0.420477120 0.388291540 0.315756160 0.548319180 0.398647120 0.456080010 0.424663360 0.399469930 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) 0.66196534 0.66375408 0.00064156 0.41211618 0.91355676 0.00052116 0.41212594 0.66371327 0.00071281 0.16208362 0.91371399 0.00056609 0.91219029 0.41350990 0.00070520 0.91212894 0.16363622 0.00065739 0.66212492 0.41364637 0.00058807 0.16197105 0.16379162 0.00065569 0.91206055 0.91373008 0.00070763 0.91197597 0.66371422 0.00067784 0.66205464 0.91361851 0.00061848 0.16209839 0.66369484 0.00072780 0.66220036 0.16353682 0.00064554 0.41216242 0.41361905 0.00071786 0.41211442 0.16359292 0.00071103 0.16208082 0.41360281 0.00066220 0.74555716 0.74665298 0.07972691 0.74567960 0.49675456 0.07967252 0.49551809 0.74683676 0.07986854 0.99595093 0.49667936 0.07992544 0.49541962 0.99677870 0.07971425 0.24549118 0.24727014 0.07999500 0.24554638 0.99705313 0.07955296 0.99608538 0.24729228 0.08004074 0.49528022 0.49691897 0.07979254 0.24561013 0.74666888 0.07982387 0.24539782 0.49675751 0.07988546 0.99577935 0.74632053 0.07975711 0.74558532 0.24684900 0.07975596 0.74547701 0.99685211 0.07978675 0.49496706 0.24707950 0.07982231 0.99576566 0.99655047 0.07979917 0.32903723 0.32988807 0.15768688 0.07907864 0.57979097 0.15729169 0.08005292 0.33000792 0.15815167 0.82892210 0.57931600 0.15723871 0.57931626 0.07990991 0.15743534 0.57916121 0.82961962 0.15731546 0.32924871 0.07937151 0.15731685 0.82899628 0.83007475 0.15714579 0.57922381 0.57916870 0.15752093 0.57961906 0.32920151 0.15726449 0.32969272 0.57947949 0.15734439 0.82930333 0.32945053 0.15734021 0.32897136 0.82972245 0.15730424 0.07893754 0.07979844 0.15725679 0.07892797 0.82996938 0.15725171 0.82889668 0.07992031 0.15748286 0.41446103 0.41096803 0.23520194 0.41346540 0.16093237 0.23625637 0.16128477 0.41355154 0.23681061 0.66336070 0.16198890 0.23710863 0.16275275 0.66514670 0.23494526 0.91218605 0.91290664 0.23637750 0.91038842 0.66374469 0.23541817 0.66257081 0.91245638 0.23626266 0.16307167 0.16111371 0.23630921 0.91179202 0.41222393 0.23634005 0.91281701 0.16212795 0.23632004 0.66385167 0.41199763 0.23669131 0.41303147 0.91167113 0.23628824 0.41372552 0.66261007 0.23718203 0.16320079 0.91249189 0.23628555 0.66242157 0.66207939 0.23637141 0.52413400 0.38579514 0.31946729 0.43999194 0.54611901 0.31259382 0.25878801 0.48141125 0.32417148 0.10649651 0.61355683 0.32255195 0.43576608 0.46557494 0.31791857 0.15855596 0.50995577 0.31671678 0.58626327 0.42047712 0.38829154 0.31575616 0.54831918 0.39864712 0.45608001 0.42466336 0.39946993 position of ions in cartesian coordinates (Angst): 11.01863019 6.37305907 0.01863887 9.63334624 8.77154863 0.01514095 8.24845971 6.37266723 0.02070885 6.86213203 8.77305828 0.01644628 12.40563306 3.97033042 0.02048776 11.01979078 1.57115915 0.01909876 9.63394001 3.97164074 0.01708485 2.70372727 1.57265123 0.01904938 15.17713990 8.77321277 0.02055836 13.79025190 6.37267635 0.01969289 12.40473108 8.77214153 0.01796834 5.47632728 6.37249027 0.02114435 8.24830677 1.57020476 0.01875449 6.86247950 3.97137843 0.02085556 5.47594013 1.57074340 0.02065714 4.08975997 3.97122250 0.01923851 12.40495014 7.16901589 2.31625899 11.02100838 4.76960707 2.31467883 9.63381093 7.17078046 2.32037369 13.79532453 4.76888503 2.32202677 11.01825970 9.57060713 2.31589119 4.09246549 2.37417329 2.32404765 8.24946155 9.57324208 2.31120533 12.41435051 2.37438587 2.32537651 8.24576707 4.77118566 2.31816570 6.86217592 7.16916855 2.31907591 5.47445103 4.76963539 2.32086525 15.17729544 7.16582385 2.31713638 9.63462428 2.37012970 2.31710297 13.79102774 9.57131198 2.31799749 6.85732264 2.37234285 2.31903059 16.56428066 9.56841577 2.31835832 5.47672045 3.16743236 4.58118412 4.09077882 5.56688420 4.56970290 2.71692086 3.16858311 4.59468739 12.40158475 5.56232375 4.56816370 6.86579756 0.76725792 4.57387627 11.02005637 7.96562311 4.57039347 4.09033923 0.76208846 4.57043385 13.79247562 7.96999306 4.56546415 9.63238841 5.56090945 4.57636287 8.25109004 3.16084033 4.56891267 6.86758520 5.56389351 4.57123396 11.02069482 3.16323131 4.57111252 8.24679674 7.96661044 4.57006750 1.31753117 0.76618764 4.56868897 5.47595971 7.96898135 4.56854138 9.63292819 0.76735778 4.57525685 6.87326817 3.94592457 6.83318353 5.47616969 1.54519803 6.86381727 4.08065003 3.97073023 6.87991928 8.25259053 1.55534235 6.88857748 5.49163041 6.38643036 6.82572636 15.17396661 8.76530648 6.86733639 13.77281981 6.37296891 6.83946554 12.40401159 8.76098329 6.86400001 2.70108488 1.54693918 6.86535240 12.39408877 3.95798313 6.86624837 11.01905833 1.55667744 6.86566704 9.64394461 3.95581031 6.87645332 9.63304107 8.75344369 6.86474317 8.26007855 6.36207481 6.89070992 6.86774333 8.76132424 6.86466502 11.01440481 6.35697947 6.86715946 7.94965670 3.70422614 9.28129515 7.90552941 5.24358164 9.08160428 5.53783550 4.62228772 9.41796322 4.58193731 5.89108833 9.37091197 7.41218575 4.47023481 9.23630110 4.58480796 4.89635897 9.20138621 8.83073545 4.03722644 11.28080558 6.54033636 5.26470665 11.58166015 7.41061297 4.07742078 11.60556477 -------------------------------------------------------------------------------------------------------- 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 4648 (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) : 0.4228352E+04 (-0.2538730E+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 242, dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem Tr[quadrupol] -14427.024891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65334568 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403619.44003309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87748244 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00075686 eigenvalues EBANDS = 2469.58138772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.35227673 eV energy without entropy = 4228.35151987 energy(sigma->0) = 4228.35202444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4331196E+04 (-0.3928777E+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 242, dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem Tr[quadrupol] -14427.024891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65334568 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403619.44003309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87748244 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00269024 eigenvalues EBANDS = -1861.61127489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.84383297 eV energy without entropy = -102.84114274 energy(sigma->0) = -102.84293623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3234594E+03 (-0.3021443E+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 242, dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem Tr[quadrupol] -14427.024891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65334568 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403619.44003309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87748244 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00920368 eigenvalues EBANDS = -2185.08255829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.30322246 eV energy without entropy = -426.31242614 energy(sigma->0) = -426.30629035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8552469E+01 (-0.8450771E+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 242, dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem Tr[quadrupol] -14427.024891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65334568 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403619.44003309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87748244 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01110586 eigenvalues EBANDS = -2193.63692932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.85569130 eV energy without entropy = -434.86679717 energy(sigma->0) = -434.85939326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2837025E+00 (-0.2829955E+00) number of electron 674.0000012 magnetization 69.8788190 augmentation part 188.3837304 magnetization 53.5967979 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem Tr[quadrupol] -14427.024891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99352E+01 rms(broyden)= 0.99348E+01 rms(prec ) = 0.10010E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65334568 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403619.44003309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87748244 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01137935 eigenvalues EBANDS = -2193.92090527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.13939377 eV energy without entropy = -435.15077312 energy(sigma->0) = -435.14318689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.4714503E+02 (-0.1103961E+02) number of electron 674.0000013 magnetization 67.0920582 augmentation part 199.4445276 magnetization 50.4310676 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.734194 electrons x Angstroem Tr[quadrupol] -14413.679757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015770 eV added-field ion interaction 10.573146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71740E+01 rms(broyden)= 0.71734E+01 rms(prec ) = 0.76551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 0.9173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.20964742 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -402780.41822224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07328909 PAW double counting = 52060.45906119 -50352.35313239 entropy T*S EENTRO = 0.01931340 eigenvalues EBANDS = -2910.81172958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.99435970 eV energy without entropy = -388.01367310 energy(sigma->0) = -388.00079750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.3732610E+03 (-0.3916102E+02) number of electron 674.0000011 magnetization 65.5389142 augmentation part 182.7410553 magnetization 46.4655809 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.212431 electrons x Angstroem Tr[quadrupol] -14433.301804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.129070 eV added-field ion interaction -126.536354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14380E+02 rms(broyden)= 0.14379E+02 rms(prec ) = 0.19133E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6186 1.0803 0.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1225.98684657 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403638.01481180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.65892166 PAW double counting = 56027.37009650 -54352.84789972 entropy T*S EENTRO = -0.00493074 eigenvalues EBANDS = -2247.23095478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -761.25531889 eV energy without entropy = -761.25038815 energy(sigma->0) = -761.25367531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10046 total energy-change (2. order) : 0.2667481E+03 (-0.1081538E+02) number of electron 674.0000013 magnetization 62.7701796 augmentation part 196.1875688 magnetization 50.4160991 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.150184 electrons x Angstroem Tr[quadrupol] -14432.441643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.135254 eV added-field ion interaction 63.041441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90133E+01 rms(broyden)= 0.90130E+01 rms(prec ) = 0.10237E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6336 1.4051 0.3329 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.55845804 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403395.63216103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.53873618 PAW double counting = 57985.04555778 -56334.92092576 entropy T*S EENTRO = -0.01231317 eigenvalues EBANDS = -2388.91196554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.50720007 eV energy without entropy = -494.49488690 energy(sigma->0) = -494.50309568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.8342467E+02 (-0.6766482E+01) number of electron 674.0000013 magnetization 60.2982342 augmentation part 200.2289013 magnetization 48.2436623 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.494708 electrons x Angstroem Tr[quadrupol] -14410.990490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007160 eV added-field ion interaction -17.456413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55574E+01 rms(broyden)= 0.55570E+01 rms(prec ) = 0.73933E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 1.7116 0.6132 0.3895 0.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.18869862 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -402781.99180488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.29579379 PAW double counting = 60664.65203439 -59043.56761918 entropy T*S EENTRO = -0.02416151 eigenvalues EBANDS = -2814.46287993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.08252529 eV energy without entropy = -411.05836378 energy(sigma->0) = -411.07447145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) : 0.3418328E+02 (-0.3839003E+01) number of electron 674.0000013 magnetization 58.3463053 augmentation part 200.5180849 magnetization 43.0304036 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.352085 electrons x Angstroem Tr[quadrupol] -14428.051356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.053482 eV added-field ion interaction -55.778299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32853E+01 rms(broyden)= 0.32852E+01 rms(prec ) = 0.43284E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 1.9291 0.5342 0.5342 0.4406 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.82048999 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403207.06534958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01140756 PAW double counting = 61158.80106108 -59532.04857323 entropy T*S EENTRO = 0.00527938 eigenvalues EBANDS = -2324.25097639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.89924778 eV energy without entropy = -376.90452716 energy(sigma->0) = -376.90100757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.1489514E+02 (-0.2052389E+01) number of electron 674.0000013 magnetization 56.6646021 augmentation part 200.4845179 magnetization 40.9430426 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.548104 electrons x Angstroem Tr[quadrupol] -14435.978122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008789 eV added-field ion interaction 22.611227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46014E+01 rms(broyden)= 0.46007E+01 rms(prec ) = 0.61199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6933 2.2138 0.7155 0.4380 0.4380 0.1271 0.2275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.25470875 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403326.52428941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15446358 PAW double counting = 61785.97967999 -60163.05579816 entropy T*S EENTRO = -0.02320694 eigenvalues EBANDS = -2294.40735520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.79438397 eV energy without entropy = -391.77117703 energy(sigma->0) = -391.78664832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9905 total energy-change (2. order) : 0.1577446E+02 (-0.6076801E+00) number of electron 674.0000013 magnetization 55.9181272 augmentation part 200.7475658 magnetization 40.9352126 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.684566 electrons x Angstroem Tr[quadrupol] -14430.145014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013710 eV added-field ion interaction 24.155795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27737E+01 rms(broyden)= 0.27736E+01 rms(prec ) = 0.34438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6518 1.9946 0.6947 0.6947 0.3966 0.3966 0.1267 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.79435648 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403216.38884166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38822007 PAW double counting = 62499.11453298 -60884.35508051 entropy T*S EENTRO = -0.00881685 eigenvalues EBANDS = -2381.39171083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.01992691 eV energy without entropy = -376.01111006 energy(sigma->0) = -376.01698796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.2421776E+01 (-0.2981696E+00) number of electron 674.0000013 magnetization 54.8769213 augmentation part 201.2029832 magnetization 38.8421835 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.664289 electrons x Angstroem Tr[quadrupol] -14426.000270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012910 eV added-field ion interaction 13.530414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21164E+01 rms(broyden)= 0.21164E+01 rms(prec ) = 0.27283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6252 2.0548 0.6273 0.6273 0.5894 0.1268 0.3649 0.3649 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.16977543 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403118.29231282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47132615 PAW double counting = 62018.77141995 -60399.02817762 entropy T*S EENTRO = 0.00329890 eigenvalues EBANDS = -2471.52089481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.59815140 eV energy without entropy = -373.60145031 energy(sigma->0) = -373.59925104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) :-0.1039162E+01 (-0.1631392E+00) number of electron 674.0000013 magnetization 53.4010222 augmentation part 201.1331362 magnetization 37.7033933 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.584452 electrons x Angstroem Tr[quadrupol] -14422.609073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009993 eV added-field ion interaction 18.879385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12768E+01 rms(broyden)= 0.12767E+01 rms(prec ) = 0.13397E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6228 2.1093 0.7482 0.7482 0.5912 0.3699 0.3699 0.1268 0.3036 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.52166267 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403056.05183280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.18798976 PAW double counting = 62169.01912363 -60550.50172452 entropy T*S EENTRO = -0.01277774 eigenvalues EBANDS = -2535.62716828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63731386 eV energy without entropy = -374.62453613 energy(sigma->0) = -374.63305462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.4748364E+01 (-0.1115072E+00) number of electron 674.0000013 magnetization 51.2710129 augmentation part 201.1148333 magnetization 35.9513458 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.499948 electrons x Angstroem Tr[quadrupol] -14420.767838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007312 eV added-field ion interaction 14.658031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15679E+01 rms(broyden)= 0.15678E+01 rms(prec ) = 0.19110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 2.0405 0.8225 0.8225 0.6923 0.6923 0.3731 0.3731 0.1268 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.30298945 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403039.25991000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.95964149 PAW double counting = 62354.74469326 -60737.55041733 entropy T*S EENTRO = -0.01391720 eigenvalues EBANDS = -2548.39617088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.38567778 eV energy without entropy = -379.37176059 energy(sigma->0) = -379.38103872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.2866547E+01 (-0.1280093E+00) number of electron 674.0000013 magnetization 49.3924209 augmentation part 200.5719684 magnetization 33.9016906 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.294993 electrons x Angstroem Tr[quadrupol] -14423.761654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002546 eV added-field ion interaction 7.768779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14291E+01 rms(broyden)= 0.14291E+01 rms(prec ) = 0.17718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6591 1.9027 1.0654 1.0654 0.7246 0.7246 0.4674 0.3578 0.3578 0.1268 0.2553 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.41850440 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403138.17757160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.54396607 PAW double counting = 62316.87097101 -60697.31002465 entropy T*S EENTRO = -0.01018992 eigenvalues EBANDS = -2446.41529395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25222523 eV energy without entropy = -382.24203531 energy(sigma->0) = -382.24882859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10773 total energy-change (2. order) :-0.2599556E+01 (-0.1238313E+00) number of electron 674.0000013 magnetization 46.2456795 augmentation part 200.2163452 magnetization 30.9484276 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.125551 electrons x Angstroem Tr[quadrupol] -14426.693889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction 3.306435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10981E+01 rms(broyden)= 0.10981E+01 rms(prec ) = 0.13266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 1.8981 1.8981 1.0007 0.6922 0.6922 0.6486 0.3601 0.3601 0.1268 0.2741 0.2395 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95824433 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403219.71021697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.56457045 PAW double counting = 62256.54463307 -60635.31456511 entropy T*S EENTRO = -0.00578765 eigenvalues EBANDS = -2362.71607310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.85178155 eV energy without entropy = -384.84599390 energy(sigma->0) = -384.84985233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.5253178E+01 (-0.1641017E+00) number of electron 674.0000013 magnetization 43.8502781 augmentation part 200.0492679 magnetization 28.9533475 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.088449 electrons x Angstroem Tr[quadrupol] -14429.099926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -4.440509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73253E+00 rms(broyden)= 0.73249E+00 rms(prec ) = 0.87338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 2.0797 2.0797 1.0940 0.6757 0.6757 0.6590 0.3687 0.3687 0.4247 0.1268 0.2550 0.2550 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.21153352 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403282.66237900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.66684929 PAW double counting = 62175.55961008 -60553.40395094 entropy T*S EENTRO = -0.00348862 eigenvalues EBANDS = -2294.30054763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.10495990 eV energy without entropy = -390.10147127 energy(sigma->0) = -390.10379702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10787 total energy-change (2. order) :-0.3639105E+01 (-0.8879889E-01) number of electron 674.0000013 magnetization 41.9380035 augmentation part 200.0686375 magnetization 27.5043470 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.080679 electrons x Angstroem Tr[quadrupol] -14428.758192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -4.531872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81277E+00 rms(broyden)= 0.81262E+00 rms(prec ) = 0.10207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.2168 2.2168 0.9882 0.7193 0.7193 0.6561 0.5404 0.3704 0.3704 0.1268 0.3470 0.2641 0.2322 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.12020857 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403267.99128152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.11312666 PAW double counting = 62154.63701569 -60533.10590149 entropy T*S EENTRO = -0.00749427 eigenvalues EBANDS = -2309.33715209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.74406503 eV energy without entropy = -393.73657076 energy(sigma->0) = -393.74156694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11087 total energy-change (2. order) :-0.2870031E+01 (-0.8915753E-01) number of electron 674.0000013 magnetization 39.9263773 augmentation part 200.3818697 magnetization 26.8489961 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.079381 electrons x Angstroem Tr[quadrupol] -14427.209166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 4.458985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90288E+00 rms(broyden)= 0.90277E+00 rms(prec ) = 0.11366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.2268 2.2268 0.9571 0.9571 0.7772 0.7772 0.4944 0.4944 0.3613 0.3613 0.1268 0.2882 0.2460 0.2460 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.11107129 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403215.41793862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.32590112 PAW double counting = 62071.89887077 -60450.38015493 entropy T*S EENTRO = -0.01580071 eigenvalues EBANDS = -2371.96345855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.61409622 eV energy without entropy = -396.59829551 energy(sigma->0) = -396.60882931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.1793763E+01 (-0.5691838E-01) number of electron 674.0000013 magnetization 38.0976021 augmentation part 200.4618240 magnetization 25.8547126 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.159904 electrons x Angstroem Tr[quadrupol] -14426.778144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction 8.982078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93785E+00 rms(broyden)= 0.93784E+00 rms(prec ) = 0.11698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 2.5400 1.9911 1.0097 1.0097 0.7959 0.7959 0.5295 0.5295 0.3617 0.3617 0.1268 0.3220 0.2738 0.2738 0.2284 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.63360081 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403195.88142470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.18267741 PAW double counting = 62034.15644290 -60412.77110164 entropy T*S EENTRO = -0.01486516 eigenvalues EBANDS = -2396.54060241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.40785937 eV energy without entropy = -398.39299421 energy(sigma->0) = -398.40290432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10990 total energy-change (2. order) :-0.1377617E+01 (-0.3767217E-01) number of electron 674.0000013 magnetization 34.1007886 augmentation part 200.4462259 magnetization 22.5484410 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.181870 electrons x Angstroem Tr[quadrupol] -14427.002440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000968 eV added-field ion interaction 10.215936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90402E+00 rms(broyden)= 0.90402E+00 rms(prec ) = 0.11164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7757 3.0716 2.1580 1.2736 1.2736 0.6965 0.6965 0.6789 0.6789 0.5940 0.3654 0.3654 0.1268 0.3192 0.2597 0.2401 0.1908 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86723876 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403197.60143333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.20991246 PAW double counting = 62019.31361847 -60398.02651735 entropy T*S EENTRO = -0.01340133 eigenvalues EBANDS = -2396.36230750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.78547641 eV energy without entropy = -399.77207508 energy(sigma->0) = -399.78100930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12330 total energy-change (2. order) :-0.2836011E+01 (-0.1244560E+00) number of electron 674.0000013 magnetization 30.0554671 augmentation part 200.3195701 magnetization 20.1336176 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.158577 electrons x Angstroem Tr[quadrupol] -14428.107182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000736 eV added-field ion interaction 7.961242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71929E+00 rms(broyden)= 0.71928E+00 rms(prec ) = 0.84633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 3.9183 2.2282 1.4501 1.4501 0.7112 0.7112 0.6606 0.6606 0.6112 0.3642 0.3642 0.4267 0.1268 0.2991 0.2607 0.2418 0.1906 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.61277749 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403218.32820891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.12517294 PAW double counting = 61932.53750335 -60310.76072555 entropy T*S EENTRO = -0.02058002 eigenvalues EBANDS = -2374.61483976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.62148704 eV energy without entropy = -402.60090702 energy(sigma->0) = -402.61462703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12263 total energy-change (2. order) :-0.3014829E+01 (-0.9428585E-01) number of electron 674.0000013 magnetization 27.4507610 augmentation part 200.2122995 magnetization 19.2297236 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.099963 electrons x Angstroem Tr[quadrupol] -14429.191419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction 4.720320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60103E+00 rms(broyden)= 0.60102E+00 rms(prec ) = 0.66998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8307 4.3669 2.2333 1.5124 1.5124 0.7168 0.7168 0.7178 0.7178 0.4697 0.4697 0.3633 0.3633 0.1268 0.3258 0.2937 0.2544 0.2375 0.1910 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37229877 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403234.37567626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.72813365 PAW double counting = 61831.55066224 -60209.25540590 entropy T*S EENTRO = -0.02578090 eigenvalues EBANDS = -2356.45796151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.63631650 eV energy without entropy = -405.61053560 energy(sigma->0) = -405.62772287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.2004070E+01 (-0.3376368E-01) number of electron 674.0000013 magnetization 26.2684950 augmentation part 200.1627962 magnetization 19.2695298 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.035148 electrons x Angstroem Tr[quadrupol] -14429.860390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.554850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59237E+00 rms(broyden)= 0.59237E+00 rms(prec ) = 0.65241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7945 4.3927 2.2414 1.5206 1.5206 0.7172 0.7172 0.7208 0.7208 0.3626 0.3626 0.4326 0.4326 0.1268 0.3476 0.3049 0.2539 0.2363 0.1910 0.1938 0.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20708438 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403242.36528562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02764204 PAW double counting = 61778.78020934 -60156.33058567 entropy T*S EENTRO = -0.02914839 eigenvalues EBANDS = -2345.75771628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.64038678 eV energy without entropy = -407.61123839 energy(sigma->0) = -407.63067065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10657 total energy-change (2. order) :-0.6813192E+00 (-0.7975300E-02) number of electron 674.0000013 magnetization 26.1556728 augmentation part 200.1490461 magnetization 19.7272598 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.003430 electrons x Angstroem Tr[quadrupol] -14430.233108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.151731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57657E+00 rms(broyden)= 0.57657E+00 rms(prec ) = 0.63318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7886 4.3933 2.2023 1.4984 1.4984 0.7181 0.7181 0.7322 0.7322 0.4770 0.5060 0.5060 0.3642 0.3642 0.1268 0.3609 0.3031 0.2571 0.2396 0.1908 0.1948 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50053953 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403246.52688471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44899479 PAW double counting = 61756.13383392 -60133.61771327 entropy T*S EENTRO = -0.02986247 eigenvalues EBANDS = -2340.05802722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32170601 eV energy without entropy = -408.29184354 energy(sigma->0) = -408.31175185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.7601023E-01 (-0.1137439E-02) number of electron 674.0000013 magnetization 26.8120436 augmentation part 200.1465559 magnetization 20.4481803 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.007803 electrons x Angstroem Tr[quadrupol] -14430.276397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.345193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57571E+00 rms(broyden)= 0.57571E+00 rms(prec ) = 0.63214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7815 4.3822 2.1678 1.4846 1.4846 0.9278 0.7193 0.7193 0.7445 0.7445 0.5108 0.5108 0.3648 0.3648 0.3819 0.3149 0.1268 0.2562 0.2351 0.2274 0.1909 0.1929 0.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30707629 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403247.08496519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38247195 PAW double counting = 61754.01885102 -60131.49539713 entropy T*S EENTRO = -0.02974610 eigenvalues EBANDS = -2339.32342049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.39771624 eV energy without entropy = -408.36797013 energy(sigma->0) = -408.38780087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) : 0.2894663E+00 (-0.9063031E-03) number of electron 674.0000013 magnetization 31.7382744 augmentation part 200.1587992 magnetization 24.9839115 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.010972 electrons x Angstroem Tr[quadrupol] -14430.032799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.485362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57703E+00 rms(broyden)= 0.57703E+00 rms(prec ) = 0.63907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 4.7809 3.8951 2.0777 1.3672 1.3672 0.7263 0.7263 0.8867 0.8867 0.6689 0.6236 0.6236 0.3647 0.3647 0.3616 0.1268 0.3020 0.2669 0.2574 0.2404 0.1908 0.1937 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13762909 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403244.23228330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65280282 PAW double counting = 61765.82793805 -60143.37601810 entropy T*S EENTRO = -0.02970852 eigenvalues EBANDS = -2342.91602343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.10824997 eV energy without entropy = -408.07854145 energy(sigma->0) = -408.09834713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16240 total energy-change (2. order) : 0.1105842E+01 (-0.3875118E-01) number of electron 674.0000013 magnetization 35.0437946 augmentation part 200.2097486 magnetization 25.4962829 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.115097 electrons x Angstroem Tr[quadrupol] -14428.754384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction 4.748164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55913E+00 rms(broyden)= 0.55912E+00 rms(prec ) = 0.60513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 5.6113 4.7296 2.0613 1.3132 1.3132 0.9961 0.9961 0.7248 0.7248 0.6251 0.6251 0.6069 0.3646 0.3646 0.1268 0.3286 0.3211 0.3211 0.2732 0.2598 0.2408 0.1908 0.1935 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40004758 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403234.69014316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.07155713 PAW double counting = 61815.87224439 -60193.76110507 entropy T*S EENTRO = -0.01240190 eigenvalues EBANDS = -2356.71002026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.00240788 eV energy without entropy = -406.99000598 energy(sigma->0) = -406.99827391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15150 total energy-change (2. order) : 0.5136460E+00 (-0.1607336E-01) number of electron 674.0000013 magnetization 30.7910424 augmentation part 200.2332079 magnetization 20.2506626 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.198052 electrons x Angstroem Tr[quadrupol] -14427.831401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001148 eV added-field ion interaction 8.170340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61571E+00 rms(broyden)= 0.61570E+00 rms(prec ) = 0.64168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8913 5.1919 3.4022 2.0598 1.3506 1.3506 0.9345 0.9345 0.7248 0.7248 0.5139 0.6487 0.6169 0.6169 0.3646 0.3646 0.3696 0.3696 0.1268 0.3073 0.2632 0.2587 0.2406 0.1908 0.1935 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.82146352 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403223.62127010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.75365907 PAW double counting = 61844.09096316 -60222.14687161 entropy T*S EENTRO = -0.00864094 eigenvalues EBANDS = -2371.20547842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.48876191 eV energy without entropy = -406.48012096 energy(sigma->0) = -406.48588159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14890 total energy-change (2. order) :-0.1790643E+01 (-0.2539417E-01) number of electron 674.0000013 magnetization 21.3473001 augmentation part 200.1893575 magnetization 12.0766948 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.088994 electrons x Angstroem Tr[quadrupol] -14429.216141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction 3.671315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53743E+00 rms(broyden)= 0.53743E+00 rms(prec ) = 0.56914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 7.0278 1.8938 1.8938 2.0348 1.4265 1.4265 0.9856 0.9856 0.7227 0.7227 0.6166 0.6166 0.5585 0.5585 0.3646 0.3646 0.3789 0.1268 0.3149 0.2762 0.2593 0.2408 0.1908 0.1935 0.2260 0.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32335413 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403240.64781971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.91763633 PAW double counting = 61796.33734220 -60174.14157796 entropy T*S EENTRO = -0.00989298 eigenvalues EBANDS = -2349.88585995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.27940452 eV energy without entropy = -408.26951154 energy(sigma->0) = -408.27610686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17177 total energy-change (2. order) :-0.2849245E+01 (-0.1359453E+00) number of electron 674.0000013 magnetization 12.2445559 augmentation part 200.0882982 magnetization 7.2896832 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.181347 electrons x Angstroem Tr[quadrupol] -14432.690981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000962 eV added-field ion interaction -6.399078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59783E+00 rms(broyden)= 0.59779E+00 rms(prec ) = 0.61461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 10.2768 2.0486 2.0486 2.0714 1.5646 1.5646 1.0654 1.0654 0.7212 0.7212 0.6399 0.6399 0.5442 0.5442 0.3647 0.3647 0.4122 0.1268 0.3443 0.2987 0.2405 0.2612 0.2533 0.1935 0.1908 0.1620 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25223122 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403280.68628975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23381552 PAW double counting = 61681.64733508 -60059.03570234 entropy T*S EENTRO = -0.02681325 eigenvalues EBANDS = -2300.34063948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12864959 eV energy without entropy = -411.10183634 energy(sigma->0) = -411.11971184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16659 total energy-change (2. order) :-0.1759253E+01 (-0.7285410E-01) number of electron 674.0000013 magnetization 8.4058203 augmentation part 200.0012529 magnetization 6.5170058 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.503814 electrons x Angstroem Tr[quadrupol] -14436.257836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007426 eV added-field ion interaction -14.771363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49703E+00 rms(broyden)= 0.49699E+00 rms(prec ) = 0.50486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1139 12.0431 2.0672 2.0672 2.1255 1.6205 1.6205 1.0321 1.0321 0.7203 0.7203 0.6239 0.6239 0.5141 0.5141 0.5217 0.3646 0.3646 0.1268 0.3572 0.3572 0.2907 0.2406 0.2597 0.2534 0.1908 0.1935 0.1622 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.87348218 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403317.74161308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64491301 PAW double counting = 61569.46681934 -59946.46638029 entropy T*S EENTRO = 0.00895335 eigenvalues EBANDS = -2255.50149100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88790307 eV energy without entropy = -412.89685642 energy(sigma->0) = -412.89088752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14624 total energy-change (2. order) :-0.9962819E+00 (-0.1076825E-01) number of electron 674.0000013 magnetization 6.4874050 augmentation part 199.9254320 magnetization 5.0915866 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.587945 electrons x Angstroem Tr[quadrupol] -14436.377322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010113 eV added-field ion interaction -38.288398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40708E+00 rms(broyden)= 0.40701E+00 rms(prec ) = 0.42710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 12.6591 2.1272 2.0557 2.0557 1.6609 1.6609 0.9640 0.9640 0.7196 0.7196 0.6254 0.6254 0.5677 0.5677 0.4521 0.4521 0.3646 0.3646 0.3948 0.1268 0.2883 0.2883 0.2405 0.2591 0.2535 0.1935 0.1908 0.1621 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.35376012 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403326.56073242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70164685 PAW double counting = 61532.67292908 -59909.46718913 entropy T*S EENTRO = 0.01601190 eigenvalues EBANDS = -2223.42802483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88418502 eV energy without entropy = -413.90019692 energy(sigma->0) = -413.88952232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11841 total energy-change (2. order) :-0.4323609E-01 (-0.2393437E-02) number of electron 674.0000013 magnetization 4.3798288 augmentation part 200.0038668 magnetization 3.3208034 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.621617 electrons x Angstroem Tr[quadrupol] -14437.454508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011304 eV added-field ion interaction -23.789235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34624E+00 rms(broyden)= 0.34619E+00 rms(prec ) = 0.36452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 14.6627 2.0516 2.0516 1.9746 1.7412 1.7412 0.9102 0.9102 0.9297 0.9297 0.7221 0.7221 0.5786 0.5786 0.5564 0.5564 0.3646 0.3646 0.4232 0.3635 0.1268 0.3007 0.2641 0.2401 0.2508 0.2508 0.1935 0.1908 0.1621 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.85173128 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403320.90136545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61715405 PAW double counting = 61530.29602408 -59907.09133713 entropy T*S EENTRO = 0.01101457 eigenvalues EBANDS = -2243.53805591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92742111 eV energy without entropy = -413.93843568 energy(sigma->0) = -413.93109264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13437 total energy-change (2. order) :-0.3265242E+00 (-0.5504479E-02) number of electron 674.0000013 magnetization 4.2236447 augmentation part 200.0595008 magnetization 3.6477203 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.634132 electrons x Angstroem Tr[quadrupol] -14438.154748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011764 eV added-field ion interaction -14.808155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35971E+00 rms(broyden)= 0.35970E+00 rms(prec ) = 0.41480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 15.9981 2.1682 2.1682 1.7605 1.7605 1.7448 1.0409 1.0409 1.0311 1.0311 0.7213 0.7213 0.6084 0.6084 0.5758 0.4873 0.4873 0.3646 0.3646 0.3736 0.1268 0.3184 0.2916 0.2593 0.2540 0.2404 0.1908 0.1935 0.2085 0.1621 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.83235205 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403312.32569840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21501282 PAW double counting = 61573.33857004 -59950.64746714 entropy T*S EENTRO = 0.00654501 eigenvalues EBANDS = -2260.50067309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25394529 eV energy without entropy = -414.26049030 energy(sigma->0) = -414.25612696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12460 total energy-change (2. order) :-0.2300810E+00 (-0.3227621E-02) number of electron 674.0000013 magnetization 4.0535832 augmentation part 200.0674998 magnetization 3.5187317 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.623329 electrons x Angstroem Tr[quadrupol] -14438.243933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011367 eV added-field ion interaction -10.836353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33727E+00 rms(broyden)= 0.33726E+00 rms(prec ) = 0.40858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 17.2825 2.2229 2.2229 1.9590 1.9590 1.4660 1.2174 1.2174 1.0083 1.0083 0.7203 0.7203 0.6155 0.6155 0.6078 0.5164 0.5164 0.3646 0.3646 0.3927 0.3628 0.1268 0.2958 0.2611 0.2544 0.2411 0.2411 0.1935 0.1908 0.1621 0.1762 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.80455160 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403306.48187861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92316825 PAW double counting = 61613.30400135 -59991.01057463 entropy T*S EENTRO = 0.00444216 eigenvalues EBANDS = -2269.85514980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48402627 eV energy without entropy = -414.48846843 energy(sigma->0) = -414.48550699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12039 total energy-change (2. order) :-0.3791059E+00 (-0.2595975E-02) number of electron 674.0000013 magnetization 2.2714139 augmentation part 200.0613494 magnetization 1.7706870 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.621210 electrons x Angstroem Tr[quadrupol] -14438.084766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011289 eV added-field ion interaction -8.946059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28476E+00 rms(broyden)= 0.28475E+00 rms(prec ) = 0.34684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 19.6054 2.2645 2.2645 1.9327 1.9327 1.4877 1.4877 1.4565 0.9338 0.9338 0.7198 0.7198 0.6150 0.6150 0.6101 0.5249 0.5249 0.5113 0.3646 0.3646 0.3798 0.1268 0.3224 0.3033 0.2619 0.2530 0.2425 0.2391 0.1935 0.1908 0.1785 0.1621 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.69492244 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403296.92173506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44890366 PAW double counting = 61643.69299247 -60021.68636720 entropy T*S EENTRO = 0.00527155 eigenvalues EBANDS = -2280.92453347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86313219 eV energy without entropy = -414.86840374 energy(sigma->0) = -414.86488937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11924 total energy-change (2. order) :-0.4112384E+00 (-0.2592474E-02) number of electron 674.0000013 magnetization 0.8682117 augmentation part 200.0881884 magnetization 0.7084553 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.614222 electrons x Angstroem Tr[quadrupol] -14437.011362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011037 eV added-field ion interaction -27.171449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22349E+00 rms(broyden)= 0.22349E+00 rms(prec ) = 0.27064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 21.7993 2.4640 2.4640 1.7920 1.7920 1.5437 1.5437 1.5991 0.9616 0.9616 0.7206 0.7206 0.6084 0.6084 0.5899 0.5899 0.5607 0.5607 0.3646 0.3646 0.4688 0.3581 0.1268 0.3105 0.2905 0.2611 0.2538 0.2404 0.2286 0.1935 0.1908 0.1781 0.1621 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.46978472 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403279.80308088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84834163 PAW double counting = 61644.41183806 -60022.55989859 entropy T*S EENTRO = 0.00262284 eigenvalues EBANDS = -2279.47139182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27437062 eV energy without entropy = -415.27699346 energy(sigma->0) = -415.27524490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.2081233E+00 (-0.1716796E-02) number of electron 674.0000013 magnetization 0.9314413 augmentation part 200.1174304 magnetization 1.0317194 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.636691 electrons x Angstroem Tr[quadrupol] -14437.266807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011859 eV added-field ion interaction -16.767549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16356E+00 rms(broyden)= 0.16355E+00 rms(prec ) = 0.18641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 22.0219 2.5235 2.5235 1.8022 1.8022 1.6140 1.5120 1.5120 0.9765 0.9765 0.7210 0.7210 0.6736 0.6736 0.5522 0.5522 0.5267 0.5267 0.4773 0.3646 0.3646 0.3646 0.3646 0.1268 0.2896 0.2896 0.2612 0.2524 0.2410 0.2321 0.1935 0.1908 0.1782 0.1621 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.87286281 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403264.19997065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47134788 PAW double counting = 61641.75621301 -60020.03101492 entropy T*S EENTRO = 0.00223701 eigenvalues EBANDS = -2305.18158247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48249391 eV energy without entropy = -415.48473092 energy(sigma->0) = -415.48323958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) :-0.2359750E+00 (-0.3054640E-03) number of electron 674.0000013 magnetization 1.2190455 augmentation part 200.1243403 magnetization 1.3015442 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.597849 electrons x Angstroem Tr[quadrupol] -14436.352753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010456 eV added-field ion interaction -28.230875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15882E+00 rms(broyden)= 0.15881E+00 rms(prec ) = 0.19020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 22.1198 2.5701 2.5701 1.8149 1.8149 1.5930 1.4970 1.4970 0.9909 0.9909 0.7217 0.7217 0.7598 0.7598 0.5942 0.5942 0.5764 0.5764 0.4970 0.4970 0.3646 0.3646 0.3718 0.1268 0.3181 0.3067 0.2707 0.2598 0.2531 0.2403 0.2279 0.1935 0.1908 0.1781 0.1621 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.41093997 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403256.71540881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20068851 PAW double counting = 61648.31325040 -60026.64332575 entropy T*S EENTRO = 0.00207286 eigenvalues EBANDS = -2301.11409956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71846895 eV energy without entropy = -415.72054182 energy(sigma->0) = -415.71915991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.9260478E-01 (-0.2563418E-03) number of electron 674.0000013 magnetization 1.4234840 augmentation part 200.1283812 magnetization 1.4356297 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.561910 electrons x Angstroem Tr[quadrupol] -14435.587980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009237 eV added-field ion interaction -31.563376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15092E+00 rms(broyden)= 0.15092E+00 rms(prec ) = 0.18230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 22.3648 2.6199 2.6199 1.8224 1.8224 1.5066 1.5066 1.5352 1.0445 1.0445 0.9451 0.9451 0.7205 0.7205 0.6016 0.6016 0.5970 0.5970 0.5133 0.5133 0.3646 0.3646 0.3851 0.3509 0.1268 0.3072 0.2860 0.2615 0.2533 0.2403 0.1908 0.1935 0.2332 0.2217 0.1781 0.1621 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.07965740 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403244.78939269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06876950 PAW double counting = 61656.86483124 -60035.23904503 entropy T*S EENTRO = 0.00181274 eigenvalues EBANDS = -2309.62512032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81107374 eV energy without entropy = -415.81288648 energy(sigma->0) = -415.81167799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.7841699E-01 (-0.4801840E-03) number of electron 674.0000013 magnetization 1.4050802 augmentation part 200.1401457 magnetization 1.3505902 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.517102 electrons x Angstroem Tr[quadrupol] -14434.611404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007823 eV added-field ion interaction -32.132113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12570E+00 rms(broyden)= 0.12569E+00 rms(prec ) = 0.14693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 22.5337 2.6350 2.6350 1.8306 1.8306 1.5185 1.5185 1.5119 1.1906 1.1906 0.9387 0.9387 0.7203 0.7203 0.6059 0.6059 0.5767 0.5767 0.5438 0.5438 0.3646 0.3646 0.4178 0.3603 0.1268 0.3185 0.2926 0.2657 0.2574 0.2513 0.2406 0.2286 0.1935 0.1908 0.1621 0.1646 0.1786 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.51233526 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403224.36627798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90941850 PAW double counting = 61665.39867890 -60043.84167800 entropy T*S EENTRO = 0.00144351 eigenvalues EBANDS = -2329.33082433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88949073 eV energy without entropy = -415.89093424 energy(sigma->0) = -415.88997190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11001 total energy-change (2. order) :-0.6965111E-01 (-0.3293520E-03) number of electron 674.0000013 magnetization 1.3758152 augmentation part 200.1527618 magnetization 1.2982476 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.485437 electrons x Angstroem Tr[quadrupol] -14433.952245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006894 eV added-field ion interaction -30.164492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95143E-01 rms(broyden)= 0.95142E-01 rms(prec ) = 0.10685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 22.5904 2.6476 2.6476 1.8419 1.8419 1.5570 1.5570 1.5924 1.3161 1.3161 0.9302 0.9302 0.7203 0.7203 0.6679 0.6679 0.5596 0.5596 0.5138 0.5138 0.4879 0.3646 0.3646 0.3881 0.3635 0.1268 0.2952 0.2952 0.2616 0.2403 0.2515 0.2515 0.2290 0.1935 0.1908 0.1781 0.1621 0.1647 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.48088454 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403207.14497760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76980339 PAW double counting = 61668.07721978 -60046.56285026 entropy T*S EENTRO = 0.00118199 eigenvalues EBANDS = -2348.40781710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95914184 eV energy without entropy = -415.96032383 energy(sigma->0) = -415.95953583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.9342435E-01 (-0.4243072E-03) number of electron 674.0000013 magnetization 1.2603720 augmentation part 200.1697121 magnetization 1.1438539 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.436513 electrons x Angstroem Tr[quadrupol] -14433.102611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005574 eV added-field ion interaction -25.822038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67050E-01 rms(broyden)= 0.67048E-01 rms(prec ) = 0.71979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 22.6194 2.8580 2.8580 1.8628 1.8628 1.8525 1.6208 1.6208 1.4096 1.4096 0.9245 0.9245 0.7206 0.7206 0.7573 0.7573 0.5742 0.5742 0.5806 0.5181 0.5181 0.5106 0.3646 0.3646 0.3685 0.3435 0.1268 0.3067 0.2910 0.2612 0.2530 0.2404 0.2445 0.2277 0.1935 0.1908 0.1782 0.1621 0.1647 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.82465836 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403183.69332025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59852585 PAW double counting = 61668.67519870 -60047.19240200 entropy T*S EENTRO = 0.00099542 eigenvalues EBANDS = -2376.09363568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05256619 eV energy without entropy = -416.05356160 energy(sigma->0) = -416.05289799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12012 total energy-change (2. order) :-0.9177998E-01 (-0.5718843E-03) number of electron 674.0000013 magnetization 0.9401920 augmentation part 200.1888480 magnetization 0.7916148 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.363929 electrons x Angstroem Tr[quadrupol] -14431.944866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003875 eV added-field ion interaction -20.442450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50755E-01 rms(broyden)= 0.50753E-01 rms(prec ) = 0.54890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 22.7103 3.2199 3.2199 1.8717 1.8717 1.9208 1.6502 1.6502 1.4408 1.4408 0.9144 0.9144 0.7206 0.7206 0.7502 0.7502 0.6578 0.5845 0.5845 0.5503 0.5274 0.5274 0.3646 0.3646 0.4110 0.3616 0.1268 0.3271 0.2986 0.2902 0.2609 0.2526 0.2404 0.2436 0.2278 0.1935 0.1908 0.1781 0.1621 0.1647 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.20594584 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403153.58249704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42130797 PAW double counting = 61670.86375712 -60049.41532631 entropy T*S EENTRO = 0.00080579 eigenvalues EBANDS = -2411.46575296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14434617 eV energy without entropy = -416.14515196 energy(sigma->0) = -416.14461477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.5481125E-01 (-0.4638587E-03) number of electron 674.0000013 magnetization 0.6306714 augmentation part 200.2054703 magnetization 0.5035632 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.302576 electrons x Angstroem Tr[quadrupol] -14430.917485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002678 eV added-field ion interaction -15.190624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40529E-01 rms(broyden)= 0.40526E-01 rms(prec ) = 0.44455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 22.7956 3.7125 3.5161 1.8751 1.8751 1.9829 1.7472 1.7472 1.4696 1.4696 0.9749 0.8987 0.8987 0.7206 0.7206 0.7610 0.7610 0.6757 0.5741 0.5741 0.5177 0.5177 0.5261 0.3646 0.3646 0.3658 0.3658 0.1268 0.3070 0.2969 0.2778 0.2610 0.2528 0.2403 0.2427 0.2278 0.1935 0.1908 0.1781 0.1621 0.1647 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.45896881 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403126.40202061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28549430 PAW double counting = 61677.03562269 -60055.65787360 entropy T*S EENTRO = 0.00068178 eigenvalues EBANDS = -2443.74744421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19915743 eV energy without entropy = -416.19983920 energy(sigma->0) = -416.19938468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11949 total energy-change (2. order) :-0.9774047E-01 (-0.5720620E-03) number of electron 674.0000013 magnetization 0.4062690 augmentation part 200.2168512 magnetization 0.3198014 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.263341 electrons x Angstroem Tr[quadrupol] -14430.049953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002029 eV added-field ion interaction -12.435141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37980E-01 rms(broyden)= 0.37979E-01 rms(prec ) = 0.40307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 22.8918 6.4119 2.6336 1.8736 1.8736 1.9647 1.8178 1.8178 1.5366 1.5366 1.2569 0.9022 0.9022 0.7206 0.7206 0.7962 0.7962 0.6908 0.5767 0.5767 0.5198 0.5198 0.5392 0.3646 0.3646 0.4213 0.3683 0.1268 0.3436 0.3044 0.2937 0.2666 0.2608 0.2529 0.2403 0.2427 0.2276 0.1935 0.1908 0.1781 0.1621 0.1647 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.21510133 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403105.81731156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12697492 PAW double counting = 61685.87445820 -60064.59435814 entropy T*S EENTRO = 0.00037978 eigenvalues EBANDS = -2466.92955584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29689790 eV energy without entropy = -416.29727767 energy(sigma->0) = -416.29702449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12420 total energy-change (2. order) :-0.9900782E-01 (-0.8110476E-03) number of electron 674.0000013 magnetization 0.2302653 augmentation part 200.2262460 magnetization 0.1696202 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.221868 electrons x Angstroem Tr[quadrupol] -14429.115760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001440 eV added-field ion interaction -9.152825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45981E-01 rms(broyden)= 0.45980E-01 rms(prec ) = 0.52927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 23.1026 7.8676 2.6360 2.1400 2.1400 1.8705 1.8705 1.5663 1.5663 1.3878 1.3878 0.9084 0.9084 0.7206 0.7206 0.8187 0.8187 0.5806 0.5806 0.5981 0.5981 0.5801 0.5304 0.5304 0.3646 0.3646 0.3782 0.3630 0.1268 0.3088 0.3088 0.2896 0.2616 0.2560 0.2531 0.2403 0.2421 0.2277 0.1935 0.1908 0.1781 0.1621 0.1647 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.49800577 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403084.27843828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97909266 PAW double counting = 61695.39335249 -60074.21080250 entropy T*S EENTRO = 0.00012155 eigenvalues EBANDS = -2491.60465083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39590572 eV energy without entropy = -416.39602727 energy(sigma->0) = -416.39594624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.4080403E-01 (-0.2836454E-03) number of electron 674.0000013 magnetization -0.2974564 augmentation part 200.2290495 magnetization -0.3293571 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.204984 electrons x Angstroem Tr[quadrupol] -14428.802061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001229 eV added-field ion interaction -6.621539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42552E-01 rms(broyden)= 0.42551E-01 rms(prec ) = 0.48094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 23.7671 4.7900 2.9982 1.7843 1.7843 2.1162 1.7246 1.7246 1.0242 1.0242 0.9858 0.8775 0.8775 0.6304 0.6304 0.6969 0.5576 0.5576 0.5159 0.5159 0.4871 0.1339 0.3351 0.3351 0.3476 0.3476 0.1615 0.1786 0.1648 0.1666 0.1904 0.1931 0.3155 0.2944 0.2944 0.2295 0.2602 0.2421 0.2505 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02950294 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403075.93322999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93041889 PAW double counting = 61697.58449815 -60076.42687974 entropy T*S EENTRO = 0.00019009 eigenvalues EBANDS = -2502.44862351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43670975 eV energy without entropy = -416.43689984 energy(sigma->0) = -416.43677312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12783 total energy-change (2. order) : 0.4231129E-01 (-0.6728667E-03) number of electron 674.0000013 magnetization 0.1070593 augmentation part 200.2207938 magnetization 0.2083299 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.270573 electrons x Angstroem Tr[quadrupol] -14429.775475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002142 eV added-field ion interaction -9.547520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32056E-01 rms(broyden)= 0.32053E-01 rms(prec ) = 0.33865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 23.4950 5.8487 3.0458 1.7825 1.7825 2.0740 1.8492 1.8492 1.1571 1.1571 0.8769 0.8769 0.8778 0.8778 0.6478 0.6478 0.5737 0.5737 0.5667 0.5228 0.5228 0.1358 0.3281 0.3281 0.3612 0.3612 0.3426 0.1615 0.1648 0.1666 0.1786 0.1905 0.1930 0.3071 0.2950 0.2724 0.2619 0.2295 0.2512 0.2394 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.10260911 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403098.59166196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03604537 PAW double counting = 61683.02652146 -60061.76631441 entropy T*S EENTRO = 0.00108108 eigenvalues EBANDS = -2477.03009254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39439847 eV energy without entropy = -416.39547954 energy(sigma->0) = -416.39475883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12026 total energy-change (2. order) :-0.9421489E-01 (-0.4539139E-03) number of electron 674.0000013 magnetization 0.1557653 augmentation part 200.2052641 magnetization 0.1690842 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.260249 electrons x Angstroem Tr[quadrupol] -14429.346152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001981 eV added-field ion interaction -9.959724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15922E-01 rms(broyden)= 0.15921E-01 rms(prec ) = 0.17265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 23.4996 7.1777 3.0812 1.7786 1.7786 2.1345 1.8792 1.8792 1.3259 1.3259 0.8661 0.8661 0.8938 0.8938 0.6624 0.6624 0.5778 0.5778 0.5992 0.5258 0.5258 0.5231 0.1295 0.3443 0.3443 0.3649 0.3649 0.3327 0.1621 0.1648 0.1666 0.1786 0.1905 0.1933 0.3062 0.2930 0.2761 0.2291 0.2567 0.2501 0.2406 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.69056521 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403094.61362771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97668050 PAW double counting = 61687.36119778 -60066.06554261 entropy T*S EENTRO = 0.00078385 eigenvalues EBANDS = -2480.66608379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48861336 eV energy without entropy = -416.48939721 energy(sigma->0) = -416.48887464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.5184483E-01 (-0.1730831E-03) number of electron 674.0000013 magnetization 0.0286391 augmentation part 200.1986667 magnetization 0.0169394 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.257958 electrons x Angstroem Tr[quadrupol] -14428.710119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001947 eV added-field ion interaction -18.338177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15151E-01 rms(broyden)= 0.15150E-01 rms(prec ) = 0.17120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 23.6441 8.0534 3.0956 1.7705 1.7705 2.1339 1.8704 1.8704 1.4583 1.4583 0.8565 0.8565 0.9191 0.9191 0.6706 0.6706 0.5775 0.5775 0.5955 0.5955 0.5186 0.5186 0.4236 0.1283 0.3440 0.3440 0.3666 0.3666 0.3341 0.1624 0.1648 0.1666 0.1785 0.1905 0.1933 0.3049 0.2944 0.2749 0.2291 0.2565 0.2501 0.2405 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.31214685 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403092.15266682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93293334 PAW double counting = 61687.15624110 -60065.83870776 entropy T*S EENTRO = 0.00058102 eigenvalues EBANDS = -2474.77839934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54045819 eV energy without entropy = -416.54103922 energy(sigma->0) = -416.54065187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.3242111E-01 (-0.5307095E-04) number of electron 674.0000013 magnetization -0.0055685 augmentation part 200.2012791 magnetization -0.0013178 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.259856 electrons x Angstroem Tr[quadrupol] -14428.955661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001975 eV added-field ion interaction -12.270582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11853E-01 rms(broyden)= 0.11853E-01 rms(prec ) = 0.14156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 23.6609 9.4903 3.0843 1.7720 1.7720 1.9229 1.8760 1.8760 1.7350 1.7350 1.0370 1.0370 0.8648 0.8648 0.6554 0.6554 0.6865 0.6865 0.5760 0.5760 0.5615 0.5110 0.5110 0.1325 0.3423 0.3423 0.3671 0.3671 0.3421 0.1624 0.1648 0.1666 0.1786 0.1905 0.1933 0.3147 0.3024 0.2926 0.2732 0.2290 0.2560 0.2501 0.2404 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.37971380 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403090.55123035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89321457 PAW double counting = 61684.96203560 -60063.63928586 entropy T*S EENTRO = 0.00057617 eigenvalues EBANDS = -2482.44531665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57287931 eV energy without entropy = -416.57345547 energy(sigma->0) = -416.57307136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.4723035E-01 (-0.7450503E-04) number of electron 674.0000013 magnetization -0.0289499 augmentation part 200.2038656 magnetization -0.0225004 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.265340 electrons x Angstroem Tr[quadrupol] -14429.029162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002060 eV added-field ion interaction -9.362873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82332E-02 rms(broyden)= 0.82327E-02 rms(prec ) = 0.89121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 19.3615 7.8764 2.7630 2.3117 1.6902 1.6902 1.5832 1.5832 1.6121 1.0651 0.6934 0.6934 0.8430 0.7442 0.7442 0.5445 0.5445 0.5324 0.5324 0.5406 0.4139 0.4139 0.3609 0.1581 0.1639 0.1707 0.1664 0.1783 0.1908 0.2040 0.3228 0.3044 0.3044 0.2233 0.2926 0.2827 0.2772 0.2506 0.2455 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.28733845 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403088.88937873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84119040 PAW double counting = 61683.75437693 -60062.42662352 entropy T*S EENTRO = 0.00056307 eigenvalues EBANDS = -2487.01498966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62010966 eV energy without entropy = -416.62067273 energy(sigma->0) = -416.62029735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.2854818E-01 (-0.3548951E-04) number of electron 674.0000013 magnetization 0.0028586 augmentation part 200.2050627 magnetization 0.0132363 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.271083 electrons x Angstroem Tr[quadrupol] -14428.673210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002150 eV added-field ion interaction -16.035986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62469E-02 rms(broyden)= 0.62464E-02 rms(prec ) = 0.79247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 19.4384 8.1689 2.7712 1.6953 1.6953 2.1886 1.9791 1.6106 1.3994 1.3994 0.7376 0.7376 0.8199 0.7129 0.7129 0.5559 0.5559 0.5430 0.5430 0.5368 0.4643 0.4643 0.1461 0.3640 0.3392 0.3392 0.1638 0.1675 0.1656 0.1781 0.1918 0.2050 0.3165 0.3022 0.2926 0.2773 0.2239 0.2552 0.2511 0.2454 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.61413528 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403088.67420574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81371362 PAW double counting = 61683.74496340 -60062.41485065 entropy T*S EENTRO = 0.00060850 eigenvalues EBANDS = -2480.56043567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64865784 eV energy without entropy = -416.64926634 energy(sigma->0) = -416.64886067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9506 total energy-change (2. order) :-0.1658539E-01 (-0.1531678E-04) number of electron 674.0000013 magnetization 0.0113701 augmentation part 200.2052375 magnetization 0.0131632 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.273132 electrons x Angstroem Tr[quadrupol] -14428.532068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002182 eV added-field ion interaction -18.601940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36147E-02 rms(broyden)= 0.36145E-02 rms(prec ) = 0.46838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 19.5296 8.4671 2.7826 2.2475 2.2475 1.7011 1.7011 1.5620 1.4251 1.4251 0.7557 0.7557 0.8315 0.6948 0.6948 0.7237 0.6044 0.6044 0.5354 0.5354 0.5348 0.4269 0.4269 0.3624 0.1436 0.3299 0.3299 0.1635 0.1650 0.1671 0.1782 0.1920 0.2048 0.3172 0.3021 0.2924 0.2773 0.2257 0.2521 0.2521 0.2448 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.04814844 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403088.54814949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79938288 PAW double counting = 61683.86347210 -60062.53114837 entropy T*S EENTRO = 0.00063509 eigenvalues EBANDS = -2478.12499729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66524322 eV energy without entropy = -416.66587831 energy(sigma->0) = -416.66545492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8958 total energy-change (2. order) :-0.7314160E-02 (-0.8171437E-05) number of electron 674.0000013 magnetization 0.0141942 augmentation part 200.2051697 magnetization 0.0125516 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.275757 electrons x Angstroem Tr[quadrupol] -14428.544826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002225 eV added-field ion interaction -18.780735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26098E-02 rms(broyden)= 0.26095E-02 rms(prec ) = 0.28674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 19.4948 9.0303 2.8584 2.5459 2.1852 1.6913 1.6913 1.5423 1.5423 1.4926 1.0435 0.7419 0.7419 0.8055 0.7479 0.7479 0.5467 0.5467 0.5965 0.5965 0.5468 0.4370 0.4370 0.1275 0.3731 0.3518 0.3518 0.1628 0.1646 0.1667 0.1782 0.1926 0.2042 0.3222 0.3034 0.3034 0.2906 0.2759 0.2272 0.2528 0.2410 0.2453 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.86931169 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403089.04440853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79422997 PAW double counting = 61683.54558799 -60062.20986278 entropy T*S EENTRO = 0.00065952 eigenvalues EBANDS = -2477.45548865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67255738 eV energy without entropy = -416.67321691 energy(sigma->0) = -416.67277722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9010 total energy-change (2. order) :-0.4681536E-02 (-0.8808594E-05) number of electron 674.0000013 magnetization 0.0120012 augmentation part 200.2048224 magnetization 0.0091326 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.280444 electrons x Angstroem Tr[quadrupol] -14428.619037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002301 eV added-field ion interaction -18.263210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20939E-02 rms(broyden)= 0.20936E-02 rms(prec ) = 0.22611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 19.4932 9.3391 3.0792 2.6427 2.1517 1.6929 1.6929 1.5695 1.5695 1.4301 1.1672 0.7713 0.7713 0.8424 0.7766 0.7249 0.7249 0.5767 0.5767 0.5443 0.5443 0.4604 0.4604 0.4295 0.1242 0.3675 0.3548 0.1626 0.1646 0.1667 0.1782 0.2039 0.1928 0.3250 0.3250 0.3055 0.2950 0.2915 0.2760 0.2274 0.2526 0.2484 0.2453 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.38675962 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403090.07154863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79209468 PAW double counting = 61683.13443729 -60061.79464075 entropy T*S EENTRO = 0.00066615 eigenvalues EBANDS = -2476.95242070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67723892 eV energy without entropy = -416.67790507 energy(sigma->0) = -416.67746097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7601 total energy-change (2. order) :-0.1269884E-02 (-0.2546998E-05) number of electron 674.0000013 magnetization 0.0080567 augmentation part 200.2048835 magnetization 0.0057726 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.283249 electrons x Angstroem Tr[quadrupol] -14428.688365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002347 eV added-field ion interaction -17.600740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16079E-02 rms(broyden)= 0.16075E-02 rms(prec ) = 0.18718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 13.8546 6.6906 2.9269 2.5570 2.2472 1.5280 1.5280 1.6055 1.1379 1.1379 0.7165 0.7165 0.8252 0.8252 0.6262 0.6262 0.6626 0.6626 0.5492 0.5492 0.0818 0.4081 0.4046 0.4046 0.1785 0.1620 0.1641 0.1666 0.2078 0.2078 0.3442 0.3161 0.3161 0.2993 0.2887 0.2792 0.2542 0.2412 0.2434 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.04918363 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403090.75969474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79182003 PAW double counting = 61682.96089509 -60061.62056048 entropy T*S EENTRO = 0.00065907 eigenvalues EBANDS = -2476.92822482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67850880 eV energy without entropy = -416.67916787 energy(sigma->0) = -416.67872849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6892 total energy-change (2. order) :-0.6755437E-03 (-0.1358028E-05) number of electron 674.0000013 magnetization 0.0086601 augmentation part 200.2049033 magnetization 0.0069265 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.285952 electrons x Angstroem Tr[quadrupol] -14428.764728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002392 eV added-field ion interaction -16.915566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14783E-02 rms(broyden)= 0.14779E-02 rms(prec ) = 0.19607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 13.8859 7.2332 3.1438 2.5403 2.3730 1.5199 1.5199 1.6652 1.1410 1.1410 0.9311 0.9311 0.7272 0.7272 0.6558 0.6558 0.6517 0.6517 0.5361 0.5361 0.4715 0.4715 0.0812 0.3907 0.3745 0.1786 0.1620 0.1641 0.1666 0.2092 0.2092 0.3368 0.3106 0.3106 0.2982 0.2791 0.2791 0.2541 0.2413 0.2433 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.73431313 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403091.53178047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79196141 PAW double counting = 61682.96871534 -60061.62973720 entropy T*S EENTRO = 0.00064817 eigenvalues EBANDS = -2476.84071816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67918435 eV energy without entropy = -416.67983252 energy(sigma->0) = -416.67940040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6546 total energy-change (2. order) :-0.5053934E-03 (-0.9990723E-06) number of electron 674.0000013 magnetization 0.0042721 augmentation part 200.2048913 magnetization 0.0021877 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.287539 electrons x Angstroem Tr[quadrupol] -14428.827930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002419 eV added-field ion interaction -16.151508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10327E-02 rms(broyden)= 0.10321E-02 rms(prec ) = 0.13453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 14.0061 7.5368 3.2634 2.5044 2.5044 1.5185 1.5185 1.6607 1.2211 1.1592 1.1592 0.9027 0.7346 0.7346 0.6471 0.6471 0.6630 0.6630 0.5946 0.5352 0.5352 0.0809 0.4463 0.3867 0.3867 0.3514 0.1786 0.1620 0.1641 0.1667 0.2088 0.2088 0.3221 0.3221 0.3032 0.2979 0.2793 0.2745 0.2536 0.2412 0.2435 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.49834393 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403092.02197879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79239796 PAW double counting = 61682.94295056 -60061.60436604 entropy T*S EENTRO = 0.00065090 eigenvalues EBANDS = -2477.11510168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67968974 eV energy without entropy = -416.68034064 energy(sigma->0) = -416.67990671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5791 total energy-change (2. order) :-0.2829978E-03 (-0.5921517E-06) number of electron 674.0000013 magnetization 0.0027178 augmentation part 200.2050312 magnetization 0.0012405 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.288813 electrons x Angstroem Tr[quadrupol] -14428.845004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002440 eV added-field ion interaction -16.223086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60565E-03 rms(broyden)= 0.60469E-03 rms(prec ) = 0.79503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 14.0109 8.1152 3.2861 2.5210 2.5210 1.5128 1.5128 1.6621 1.6621 1.1469 1.1469 0.8430 0.8430 0.7191 0.7191 0.6710 0.6710 0.6568 0.6568 0.5369 0.5369 0.5308 0.0787 0.4144 0.4144 0.3748 0.3410 0.1620 0.1641 0.1667 0.1785 0.2086 0.2086 0.3120 0.3120 0.3005 0.2912 0.2794 0.2736 0.2536 0.2412 0.2435 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.42674474 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403092.40191302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79251964 PAW double counting = 61682.88120885 -60061.54331385 entropy T*S EENTRO = 0.00065249 eigenvalues EBANDS = -2476.66328500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67997274 eV energy without entropy = -416.68062523 energy(sigma->0) = -416.68019023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5356 total energy-change (2. order) :-0.1705411E-03 (-0.5934134E-06) number of electron 674.0000013 magnetization 0.0018079 augmentation part 200.2051058 magnetization 0.0006705 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.289636 electrons x Angstroem Tr[quadrupol] -14428.855273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002454 eV added-field ion interaction -16.269293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38731E-03 rms(broyden)= 0.38583E-03 rms(prec ) = 0.45988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2153 14.0500 8.6636 3.3080 2.5273 2.5273 1.5376 1.5376 1.9184 1.6417 1.1632 1.1632 0.9200 0.9200 0.7099 0.7099 0.6677 0.6677 0.6642 0.6642 0.5338 0.5338 0.5522 0.0764 0.4747 0.3888 0.3888 0.3776 0.1621 0.1641 0.1667 0.1785 0.3408 0.2084 0.2084 0.3134 0.3134 0.3004 0.2924 0.2792 0.2734 0.2533 0.2411 0.2435 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.38052368 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403092.64714171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79262968 PAW double counting = 61682.86144660 -60061.52390065 entropy T*S EENTRO = 0.00065596 eigenvalues EBANDS = -2476.37177027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68014328 eV energy without entropy = -416.68079924 energy(sigma->0) = -416.68036193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4683 total energy-change (2. order) :-0.8037590E-04 (-0.3381511E-06) number of electron 674.0000013 magnetization -0.0012121 augmentation part 200.2051019 magnetization -0.0020353 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.290287 electrons x Angstroem Tr[quadrupol] -14428.864178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002465 eV added-field ion interaction -16.305908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28614E-03 rms(broyden)= 0.28416E-03 rms(prec ) = 0.32956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 11.1401 5.7939 2.9278 1.6768 1.6768 2.1949 2.1949 1.6872 1.6872 1.1935 1.1935 0.6168 0.6168 0.7246 0.7246 0.7074 0.6461 0.6461 0.5297 0.5297 0.0647 0.4125 0.4125 0.1631 0.1662 0.1662 0.1781 0.3756 0.3506 0.2141 0.3107 0.3107 0.2377 0.2443 0.2469 0.2993 0.2857 0.2738 0.2738 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.34389789 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403092.85698983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79278033 PAW double counting = 61682.84258335 -60061.50509073 entropy T*S EENTRO = 0.00065525 eigenvalues EBANDS = -2476.12547334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68022366 eV energy without entropy = -416.68087890 energy(sigma->0) = -416.68044207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4915 total energy-change (2. order) :-0.4190356E-04 (-0.2010855E-06) number of electron 674.0000013 magnetization -0.0016548 augmentation part 200.2051645 magnetization -0.0018333 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.289455 electrons x Angstroem Tr[quadrupol] -14429.395963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002451 eV added-field ion interaction -5.895699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10310E-02 rms(broyden)= 0.10304E-02 rms(prec ) = 0.14849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1216 11.1408 6.7063 2.8939 1.6954 1.6954 2.2144 2.2144 1.7086 1.7086 1.2605 1.2150 0.6209 0.6209 0.8033 0.6967 0.6967 0.6747 0.6747 0.0072 0.5591 0.5591 0.4432 0.4432 0.1632 0.1662 0.1662 0.1780 0.3831 0.3723 0.3495 0.2132 0.3106 0.3106 0.2978 0.2849 0.2790 0.2738 0.2378 0.2537 0.2448 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.75412083 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403092.97130541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79266717 PAW double counting = 61682.81676855 -60061.47934387 entropy T*S EENTRO = 0.00066527 eigenvalues EBANDS = -2486.42125152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68026556 eV energy without entropy = -416.68093083 energy(sigma->0) = -416.68048732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3185 total energy-change (2. order) :-0.2814889E-04 (-0.4796912E-07) number of electron 674.0000013 magnetization -0.0009823 augmentation part 200.2051716 magnetization -0.0010085 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.289432 electrons x Angstroem Tr[quadrupol] -14429.663517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002451 eV added-field ion interaction -0.713907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85483E-03 rms(broyden)= 0.85418E-03 rms(prec ) = 0.12697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 11.1428 7.1566 3.0125 1.6790 1.6790 2.2449 2.2000 1.7559 1.7559 1.4858 1.2227 0.9103 0.6337 0.6337 0.7053 0.7053 0.7265 0.6281 0.6281 0.0015 0.4922 0.4922 0.4199 0.4199 0.1632 0.1662 0.1662 0.1779 0.3725 0.3499 0.2106 0.2176 0.3165 0.3220 0.2989 0.2989 0.2844 0.2795 0.2738 0.2380 0.2446 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93591317 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403093.04816673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79268973 PAW double counting = 61682.76715411 -60061.42948770 entropy T*S EENTRO = 0.00066335 eigenvalues EBANDS = -2491.52647306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68029371 eV energy without entropy = -416.68095706 energy(sigma->0) = -416.68051482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2519 total energy-change (2. order) :-0.3366258E-05 (-0.8181326E-08) number of electron 674.0000013 magnetization -0.0009823 augmentation part 200.2051716 magnetization -0.0010085 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.289543 electrons x Angstroem Tr[quadrupol] -14429.750895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002453 eV added-field ion interaction 1.013587 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66340482 Ewald energy TEWEN = 353136.87678010 -Hartree energ DENC = -403093.03024619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79267410 PAW double counting = 61682.75151632 -60061.41367094 entropy T*S EENTRO = 0.00066071 eigenvalues EBANDS = -2493.27204930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68029707 eV energy without entropy = -416.68095779 energy(sigma->0) = -416.68051731 -------------------------------------------------------------------------------------------------------- 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 -73.7639 2 -73.7584 3 -73.7679 4 -73.7541 5 -73.7627 6 -73.7486 7 -73.7616 8 -73.7558 9 -73.7606 10 -73.7590 11 -73.7637 12 -73.7628 13 -73.7563 14 -73.7563 15 -73.7608 16 -73.7540 17 -74.2877 18 -74.2809 19 -74.2849 20 -74.2779 21 -74.2762 22 -74.2819 23 -74.2728 24 -74.2822 25 -74.2836 26 -74.2821 27 -74.2768 28 -74.2815 29 -74.2853 30 -74.2913 31 -74.2718 32 -74.2943 33 -74.3199 34 -74.2784 35 -74.3179 36 -74.2950 37 -74.2758 38 -74.2869 39 -74.2806 40 -74.2927 41 -74.2778 42 -74.2850 43 -74.2793 44 -74.2744 45 -74.2651 46 -74.2855 47 -74.3051 48 -74.2750 49 -73.9189 50 -73.7463 51 -73.8338 52 -73.7468 53 -73.7887 54 -73.7783 55 -73.7773 56 -73.7923 57 -73.7607 58 -73.7714 59 -73.7842 60 -73.7638 61 -73.8004 62 -73.7245 63 -73.7934 64 -73.7957 65 -41.7932 66 -41.7171 67 -39.5556 68 -39.8057 69 -77.7204 70 -76.4488 71 -77.0184 72 -76.8797 73 -95.1569 E-fermi : -0.1146 XC(G=0): -5.1467 alpha+bet : -5.3823 Fermi energy: -0.1145597668 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6463 1.00000 2 -22.5586 1.00000 3 -21.3166 1.00000 4 -20.6732 1.00000 5 -11.0665 1.00000 6 -10.6742 1.00000 7 -9.7197 1.00000 8 -8.6348 1.00000 9 -8.3598 1.00000 10 -7.8992 1.00000 11 -7.8851 1.00000 12 -7.8812 1.00000 13 -7.8747 1.00000 14 -7.8725 1.00000 15 -7.8720 1.00000 16 -7.6223 1.00000 17 -7.2436 1.00000 18 -7.1906 1.00000 19 -7.0487 1.00000 20 -6.9536 1.00000 21 -6.9509 1.00000 22 -6.9476 1.00000 23 -6.9046 1.00000 24 -6.8135 1.00000 25 -6.8059 1.00000 26 -6.8048 1.00000 27 -6.8024 1.00000 28 -6.7932 1.00000 29 -6.7887 1.00000 30 -6.7836 1.00000 31 -6.7825 1.00000 32 -6.7774 1.00000 33 -6.5568 1.00000 34 -6.3445 1.00000 35 -6.3420 1.00000 36 -6.3371 1.00000 37 -6.0579 1.00000 38 -6.0501 1.00000 39 -6.0427 1.00000 40 -6.0407 1.00000 41 -6.0406 1.00000 42 -6.0392 1.00000 43 -6.0354 1.00000 44 -6.0330 1.00000 45 -6.0327 1.00000 46 -6.0312 1.00000 47 -6.0298 1.00000 48 -6.0288 1.00000 49 -6.0258 1.00000 50 -6.0243 1.00000 51 -6.0234 1.00000 52 -5.9380 1.00000 53 -5.9337 1.00000 54 -5.9293 1.00000 55 -5.8845 1.00000 56 -5.8780 1.00000 57 -5.8738 1.00000 58 -5.8730 1.00000 59 -5.8682 1.00000 60 -5.8673 1.00000 61 -5.7139 1.00000 62 -5.6977 1.00000 63 -5.6803 1.00000 64 -5.6762 1.00000 65 -5.6738 1.00000 66 -5.6720 1.00000 67 -5.5586 1.00000 68 -5.5561 1.00000 69 -5.5532 1.00000 70 -5.5517 1.00000 71 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defaults for pbe. 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-.314E+01 0.758E-04 -.153E-03 -.381E-02 ----------------------------------------------------------------------------------------------- -.422E+02 0.352E+01 -.113E+02 0.000E+00 0.483E-12 -.130E-10 0.422E+02 -.353E+01 0.101E+02 0.464E-03 0.123E-02 0.122E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01863 6.37306 0.01864 -0.004437 0.000973 0.015887 9.63335 8.77155 0.01514 -0.001780 0.002851 0.002808 8.24846 6.37267 0.02071 0.001973 0.007113 0.018788 6.86213 8.77306 0.01645 -0.003347 -0.000980 0.013550 12.40563 3.97033 0.02049 0.004119 0.000643 0.018078 11.01979 1.57116 0.01910 0.005627 -0.001632 0.035386 9.63394 3.97164 0.01708 0.001106 0.003066 0.023381 2.70373 1.57265 0.01905 0.009792 0.007576 0.018991 15.17714 8.77321 0.02056 -0.000666 -0.000016 0.013948 13.79025 6.37268 0.01969 -0.007982 -0.000687 0.007957 12.40473 8.77214 0.01797 -0.000872 -0.001230 0.011257 5.47633 6.37249 0.02114 0.002953 0.004484 0.012449 8.24831 1.57020 0.01875 -0.000630 -0.001062 0.027375 6.86248 3.97138 0.02086 -0.000855 0.000060 0.006727 5.47594 1.57074 0.02066 -0.009421 -0.002847 0.020525 4.08976 3.97122 0.01924 -0.004044 -0.002394 0.023146 12.40495 7.16902 2.31626 -0.005702 0.000973 -0.047947 11.02101 4.76961 2.31468 -0.012279 -0.003100 -0.035650 9.63381 7.17078 2.32037 0.001650 -0.004757 -0.049589 13.79532 4.76889 2.32203 -0.015922 -0.008277 -0.063419 11.01826 9.57061 2.31589 0.009331 -0.000995 -0.042952 4.09247 2.37417 2.32405 0.022279 -0.005132 -0.008990 8.24946 9.57324 2.31121 0.003662 -0.008287 -0.042165 12.41435 2.37439 2.32538 -0.004325 -0.012397 -0.043125 8.24577 4.77119 2.31817 0.019920 -0.019502 -0.051985 6.86218 7.16917 2.31908 0.016951 0.003003 -0.065139 5.47445 4.76964 2.32087 0.021496 -0.009026 -0.094194 15.17730 7.16582 2.31714 -0.010677 0.015843 -0.074933 9.63462 2.37013 2.31710 -0.000737 0.002848 -0.030707 13.79103 9.57131 2.31800 -0.009347 0.005142 -0.037570 6.85732 2.37234 2.31903 0.022411 -0.011311 -0.048511 16.56428 9.56842 2.31836 0.001854 0.022137 -0.045293 5.47672 3.16743 4.58118 0.026463 0.006151 0.016357 4.09078 5.56688 4.56970 -0.002785 0.001561 -0.038948 2.71692 3.16858 4.59469 -0.012780 -0.007084 -0.003533 12.40158 5.56232 4.56816 -0.015023 -0.002075 -0.017289 6.86580 0.76726 4.57388 -0.016309 -0.004220 0.004512 11.02006 7.96562 4.57039 0.004444 0.005499 -0.007714 4.09034 0.76209 4.57043 -0.003206 -0.004186 0.002021 13.79248 7.96999 4.56546 0.001193 0.016892 -0.020663 9.63239 5.56091 4.57636 -0.005489 0.009099 0.003398 8.25109 3.16084 4.56891 0.024371 -0.028936 -0.038326 6.86759 5.56389 4.57123 0.042210 0.045029 -0.093147 11.02069 3.16323 4.57111 0.024768 -0.020066 -0.030965 8.24680 7.96661 4.57007 -0.001540 0.001792 -0.009709 1.31753 0.76619 4.56869 0.018825 0.009199 0.006752 5.47596 7.96898 4.56854 0.000681 0.060132 -0.074143 9.63293 0.76736 4.57526 0.020122 0.005535 -0.009758 6.87327 3.94592 6.83318 -0.086908 0.052890 -0.160402 5.47617 1.54520 6.86382 -0.028583 -0.028019 0.071412 4.08065 3.97073 6.87992 -0.059406 0.039398 0.024363 8.25259 1.55534 6.88858 0.012082 -0.054115 -0.041924 5.49163 6.38643 6.82573 -0.027014 0.065888 -0.060940 15.17397 8.76531 6.86734 0.006046 0.011588 0.053506 13.77282 6.37297 6.83947 0.003054 0.027494 0.017310 12.40401 8.76098 6.86400 -0.006753 0.010559 0.050132 2.70108 1.54694 6.86535 0.010767 0.021215 0.061802 12.39409 3.95798 6.86625 0.007199 0.013404 0.058629 11.01906 1.55668 6.86567 0.006618 0.006110 0.056128 9.64394 3.95581 6.87645 0.119133 0.006740 -0.129224 9.63304 8.75344 6.86474 0.003086 0.017889 0.047394 8.26008 6.36207 6.89071 0.119565 0.207754 -0.284981 6.86774 8.76132 6.86467 0.012517 0.025954 0.051160 11.01440 6.35698 6.86716 -0.003205 0.012864 0.051230 7.94966 3.70423 9.28130 1.700448 -1.473560 -0.376076 7.90553 5.24358 9.08160 1.857273 2.295581 -0.552077 5.53784 4.62229 9.41796 -1.166301 0.424193 -0.382900 4.58194 5.89109 9.37091 -0.114428 -1.239222 -0.313760 7.41219 4.47023 9.23630 -3.741770 -1.304401 -0.119467 4.58481 4.89636 9.20139 1.038632 0.602563 0.920836 8.83074 4.03723 11.28081 -0.036249 0.635801 0.599495 6.54034 5.26471 11.58166 1.255239 -0.458887 0.466113 7.41061 4.07742 11.60556 -1.039087 0.002916 0.715314 ----------------------------------------------------------------------------------- total drift: 0.000569 0.000084 -0.001880 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4103870859 eV energy without entropy= -454.4110477981 energy(sigma->0) = -454.41060732 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.376 0.213 7.203 7.791 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.791 9 0.375 0.213 7.203 7.791 10 0.375 0.213 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 0.213 7.203 7.791 14 0.375 0.213 7.202 7.791 15 0.375 0.214 7.202 7.790 16 0.375 0.213 7.202 7.790 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.836 19 0.366 0.273 7.197 7.835 20 0.366 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.197 7.835 25 0.366 0.273 7.197 7.836 26 0.366 0.273 7.198 7.837 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.838 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.834 31 0.365 0.273 7.199 7.836 32 0.365 0.273 7.195 7.834 33 0.367 0.277 7.192 7.836 34 0.366 0.275 7.200 7.842 35 0.366 0.275 7.191 7.833 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 0.273 7.199 7.838 40 0.366 0.275 7.198 7.839 41 0.365 0.272 7.199 7.836 42 0.366 0.275 7.198 7.839 43 0.366 0.275 7.200 7.842 44 0.366 0.273 7.199 7.839 45 0.365 0.272 7.201 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.838 49 0.365 0.227 7.211 7.803 50 0.375 0.214 7.208 7.797 51 0.356 0.215 7.203 7.774 52 0.376 0.215 7.207 7.798 53 0.374 0.218 7.221 7.812 54 0.376 0.216 7.203 7.794 55 0.377 0.216 7.210 7.803 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.205 7.793 58 0.375 0.215 7.204 7.794 59 0.376 0.216 7.201 7.794 60 0.378 0.217 7.212 7.807 61 0.377 0.217 7.199 7.793 62 0.380 0.217 7.219 7.816 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.200 7.795 65 1.216 0.708 0.400 2.324 66 1.220 0.722 0.402 2.344 67 1.123 0.614 0.321 2.058 68 1.131 0.577 0.321 2.029 69 0.146 0.654 0.000 0.801 70 0.148 0.633 0.000 0.782 71 0.155 0.623 0.000 0.778 72 0.156 0.620 0.000 0.776 73 0.524 0.686 0.110 1.320 -------------------------------------------------- tot 29.51 21.48 462.42 513.41 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): 6216.973 User time (sec): 4817.442 System time (sec): 1399.531 Elapsed time (sec): 6230.490 Maximum memory used (kb): 217752. Average memory used (kb): N/A Minor page faults: 600325 Major page faults: 7 Voluntary context switches: 3468