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 2024.09.21 01:06:13 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.412 0.913 0.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 26 2.80 32 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80 24 2.80 7 0.662 0.413 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.162 0.164 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 11 2.77 10 2.77 28 2.80 32 2.80 30 2.80 10 0.912 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.80 20 2.80 11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.77 17 2.77 25 2.77 29 2.77 44 2.77 19 2.77 24 2.77 20 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 41 2.77 25 2.77 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 31 2.77 22 2.77 15 2.79 11 2.80 2 2.80 22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.77 35 2.77 20 2.77 24 2.77 21 2.77 23 2.78 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.76 21 2.77 39 2.77 24 2.77 19 2.77 46 2.77 32 2.77 26 2.77 22 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.76 20 2.76 46 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78 29 2.78 8 2.80 5 2.80 6 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 26 2.77 19 2.77 7 2.79 14 2.80 3 2.80 26 0.245 0.746 0.080- 43 2.76 45 2.76 47 2.76 19 2.77 25 2.77 32 2.77 27 2.77 28 2.77 23 2.77 3 2.79 12 2.79 4 2.80 27 0.245 0.496 0.080- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.745 0.247 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 48 2.77 32 2.77 30 2.77 31 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 21 2.77 48 2.77 31 2.77 29 2.77 17 2.77 32 2.77 28 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 37 2.77 21 2.77 29 2.77 15 2.80 13 2.80 14 2.80 32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.74 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77 27 2.78 39 2.78 50 2.81 51 2.81 34 0.079 0.580 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 33 2.77 53 2.78 40 2.78 36 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.080 0.330 0.158- 34 2.77 22 2.77 33 2.77 39 2.77 46 2.77 36 2.77 44 2.78 24 2.78 51 2.78 20 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.76 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.77 38 2.77 48 2.77 50 2.80 56 2.80 52 2.81 38 0.579 0.829 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 22 2.76 45 2.76 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 37 2.77 33 2.78 50 2.80 61 2.80 57 2.80 40 0.829 0.830 0.157- 30 2.76 17 2.76 28 2.77 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.579 0.157- 43 2.76 36 2.76 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78 62 2.78 45 2.78 60 2.79 64 2.80 42 0.580 0.329 0.157- 29 2.75 48 2.76 31 2.76 37 2.77 49 2.77 25 2.77 44 2.77 41 2.77 33 2.77 43 2.78 60 2.81 52 2.82 43 0.329 0.580 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 45 2.77 53 2.77 33 2.77 49 2.78 42 2.78 34 2.78 47 2.78 62 2.82 44 0.830 0.329 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77 35 2.78 60 2.79 58 2.80 59 2.81 45 0.328 0.830 0.157- 19 2.76 26 2.76 39 2.76 23 2.76 46 2.77 43 2.77 47 2.77 38 2.77 62 2.78 41 2.78 63 2.81 61 2.81 46 0.079 0.080 0.157- 44 2.76 24 2.76 47 2.77 45 2.77 32 2.77 39 2.77 48 2.77 23 2.77 35 2.77 57 2.80 59 2.80 63 2.80 47 0.078 0.831 0.157- 53 2.75 32 2.75 48 2.76 26 2.76 28 2.77 46 2.77 40 2.77 45 2.77 34 2.78 43 2.78 63 2.81 54 2.81 48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77 37 2.77 59 2.80 52 2.80 54 2.80 49 0.413 0.412 0.235- 65 2.72 33 2.74 42 2.77 52 2.78 43 2.78 50 2.79 51 2.79 60 2.80 53 2.80 62 2.82 50 0.413 0.160 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81 33 2.81 51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.81 50 2.81 33 2.81 34 2.81 52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.81 42 2.82 53 0.161 0.666 0.234- 68 2.73 63 2.75 47 2.75 54 2.75 43 2.77 34 2.78 62 2.79 55 2.80 49 2.80 51 2.81 54 0.912 0.913 0.237- 52 2.75 53 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.664 0.236- 56 2.75 64 2.75 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.80 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.163 0.161 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 58 2.78 35 2.80 46 2.80 39 2.80 58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.80 44 2.80 36 2.81 59 0.913 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 44 2.79 52 2.79 41 2.79 49 2.80 62 2.80 42 2.81 61 0.413 0.912 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.413 0.665 0.236- 66 2.45 61 2.73 64 2.74 63 2.76 41 2.78 45 2.78 53 2.79 60 2.80 43 2.82 49 2.82 63 0.163 0.913 0.237- 53 2.75 57 2.75 62 2.76 59 2.76 61 2.77 54 2.78 46 2.80 45 2.81 47 2.81 64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.534 0.389 0.318- 69 0.99 66 1.57 49 2.72 66 0.445 0.550 0.310- 69 0.99 65 1.57 62 2.45 67 0.255 0.488 0.324- 70 0.97 68 1.54 68 0.108 0.617 0.322- 70 0.98 67 1.54 53 2.73 69 0.437 0.465 0.314- 66 0.99 65 0.99 70 0.157 0.515 0.320- 67 0.97 68 0.98 71 0.586 0.415 0.388- 72 0.322 0.542 0.401- 73 0.460 0.419 0.402- 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) 0.661570030 0.663543280 0.000712580 0.411715820 0.913433180 0.000497390 0.411790890 0.663608470 0.000792540 0.161685660 0.913523050 0.000654000 0.911859030 0.413312300 0.000789290 0.911909790 0.163368910 0.000878420 0.661807600 0.413471210 0.000720800 0.161757440 0.163674450 0.000760430 0.911685700 0.913520910 0.000786860 0.911504100 0.663491200 0.000689460 0.661700830 0.913375510 0.000670920 0.161705960 0.663573120 0.000731860 0.661887760 0.163247290 0.000800770 0.411859210 0.413354940 0.000711660 0.411667400 0.163330520 0.000848030 0.161727230 0.413298450 0.000792900 0.745142090 0.746424480 0.079655300 0.745238310 0.496493250 0.079671800 0.495294600 0.746599260 0.079762710 0.995482280 0.496353790 0.079760400 0.495248900 0.996483060 0.079681750 0.245606440 0.246969620 0.080171820 0.245394340 0.996759130 0.079504420 0.995905800 0.246818690 0.079969510 0.495414720 0.496349380 0.079648490 0.245396340 0.746482980 0.079580300 0.245429300 0.496354370 0.079574420 0.995228840 0.746268360 0.079537290 0.745297540 0.246566520 0.079737130 0.745002100 0.996663600 0.079786900 0.495015880 0.246666730 0.079785940 0.995304450 0.996596440 0.079768980 0.329134220 0.329834470 0.157855600 0.078657850 0.579544030 0.156987120 0.079511820 0.329600520 0.158075370 0.828455320 0.579053980 0.157240100 0.578735940 0.079617710 0.157606070 0.578837560 0.829466050 0.157387280 0.328885480 0.079195150 0.157459880 0.828539450 0.830137160 0.157151450 0.579173640 0.578945420 0.157453650 0.579868040 0.328590880 0.157186830 0.329398130 0.579877670 0.156803240 0.829614630 0.328817420 0.157290900 0.328291030 0.830222420 0.157120290 0.078857990 0.079757020 0.157461000 0.078169340 0.830648770 0.157002280 0.828831680 0.079743420 0.157557610 0.412586660 0.411787660 0.234762040 0.412752910 0.160454580 0.236779360 0.159648680 0.413721960 0.236781500 0.663322700 0.161261830 0.237028980 0.161448310 0.665791140 0.234471110 0.911834490 0.912902530 0.236766790 0.909795710 0.663970030 0.235537070 0.662038660 0.912401580 0.236664080 0.162564870 0.161492910 0.236804380 0.911618980 0.412267190 0.236761200 0.912662730 0.161977930 0.236757500 0.664885620 0.411793270 0.236202830 0.412506140 0.912342970 0.236681090 0.413359190 0.665362180 0.235885750 0.162509970 0.913061710 0.236664360 0.662306770 0.662246940 0.236764490 0.534459100 0.388764090 0.318109600 0.444779210 0.549773170 0.310454200 0.254975400 0.488012850 0.323886860 0.107873960 0.616825830 0.322268650 0.436939290 0.465432710 0.314496570 0.157389020 0.515413320 0.319538430 0.586228500 0.414830130 0.387962260 0.321953890 0.542382990 0.400992540 0.459524890 0.419019370 0.401686000 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) 0.66157003 0.66354328 0.00071258 0.41171582 0.91343318 0.00049739 0.41179089 0.66360847 0.00079254 0.16168566 0.91352305 0.00065400 0.91185903 0.41331230 0.00078929 0.91190979 0.16336891 0.00087842 0.66180760 0.41347121 0.00072080 0.16175744 0.16367445 0.00076043 0.91168570 0.91352091 0.00078686 0.91150410 0.66349120 0.00068946 0.66170083 0.91337551 0.00067092 0.16170596 0.66357312 0.00073186 0.66188776 0.16324729 0.00080077 0.41185921 0.41335494 0.00071166 0.41166740 0.16333052 0.00084803 0.16172723 0.41329845 0.00079290 0.74514209 0.74642448 0.07965530 0.74523831 0.49649325 0.07967180 0.49529460 0.74659926 0.07976271 0.99548228 0.49635379 0.07976040 0.49524890 0.99648306 0.07968175 0.24560644 0.24696962 0.08017182 0.24539434 0.99675913 0.07950442 0.99590580 0.24681869 0.07996951 0.49541472 0.49634938 0.07964849 0.24539634 0.74648298 0.07958030 0.24542930 0.49635437 0.07957442 0.99522884 0.74626836 0.07953729 0.74529754 0.24656652 0.07973713 0.74500210 0.99666360 0.07978690 0.49501588 0.24666673 0.07978594 0.99530445 0.99659644 0.07976898 0.32913422 0.32983447 0.15785560 0.07865785 0.57954403 0.15698712 0.07951182 0.32960052 0.15807537 0.82845532 0.57905398 0.15724010 0.57873594 0.07961771 0.15760607 0.57883756 0.82946605 0.15738728 0.32888548 0.07919515 0.15745988 0.82853945 0.83013716 0.15715145 0.57917364 0.57894542 0.15745365 0.57986804 0.32859088 0.15718683 0.32939813 0.57987767 0.15680324 0.82961463 0.32881742 0.15729090 0.32829103 0.83022242 0.15712029 0.07885799 0.07975702 0.15746100 0.07816934 0.83064877 0.15700228 0.82883168 0.07974342 0.15755761 0.41258666 0.41178766 0.23476204 0.41275291 0.16045458 0.23677936 0.15964868 0.41372196 0.23678150 0.66332270 0.16126183 0.23702898 0.16144831 0.66579114 0.23447111 0.91183449 0.91290253 0.23676679 0.90979571 0.66397003 0.23553707 0.66203866 0.91240158 0.23666408 0.16256487 0.16149291 0.23680438 0.91161898 0.41226719 0.23676120 0.91266273 0.16197793 0.23675750 0.66488562 0.41179327 0.23620283 0.41250614 0.91234297 0.23668109 0.41335919 0.66536218 0.23588575 0.16250997 0.91306171 0.23666436 0.66230677 0.66224694 0.23676449 0.53445910 0.38876409 0.31810960 0.44477921 0.54977317 0.31045420 0.25497540 0.48801285 0.32388686 0.10787396 0.61682583 0.32226865 0.43693929 0.46543271 0.31449657 0.15738902 0.51541332 0.31953843 0.58622850 0.41483013 0.38796226 0.32195389 0.54238299 0.40099254 0.45952489 0.41901937 0.40168600 position of ions in cartesian coordinates (Angst): 11.01307887 6.37103506 0.02070217 9.62822243 8.77036207 0.01445038 8.24416409 6.37166099 0.02302520 6.85666142 8.77122496 0.01900028 12.40086503 3.96843316 0.02293078 11.01587927 1.56859256 0.02552022 9.62945092 3.96995894 0.02094098 2.70070947 1.57152622 0.02209233 15.17182445 8.77120442 0.02286018 13.78378403 6.37053501 0.02003048 12.39946136 8.76980835 0.01949184 5.47130170 6.37132157 0.02126230 8.24323601 1.56742482 0.02326430 6.85765376 3.96884257 0.02067544 5.46952947 1.56822396 0.02463732 4.08415255 3.96830018 0.02303566 12.39908162 7.16682193 2.31417855 11.01466728 4.76709809 2.31465791 9.63001655 7.16850009 2.31729907 13.78832388 4.76575906 2.31723196 11.01472808 9.56776853 2.31494699 4.09207745 2.37128784 2.32918470 8.24614612 9.57041923 2.30979512 12.40973420 2.36983868 2.32330711 8.24410077 4.76571672 2.31398070 6.85877512 7.16738362 2.31199962 5.47256526 4.76576463 2.31182879 15.17090278 7.16532294 2.31075007 9.62986778 2.36741746 2.31655591 13.78471746 9.56950199 2.31800185 6.85557573 2.36837963 2.31797396 16.55942211 9.56885715 2.31748123 5.47749863 3.16691772 4.58608584 4.08474466 5.56451319 4.56085440 2.70866334 3.16467144 4.59247069 12.39495711 5.55980796 4.56820408 6.85774382 0.76445235 4.57883639 11.01561679 7.96414860 4.57248002 4.08533449 0.76039513 4.57458922 13.78775676 7.97059229 4.56562859 9.63059444 5.55876562 4.57440822 8.25046546 3.15497735 4.56665646 6.86652640 5.56771665 4.55551225 11.02063656 3.15715248 4.56967994 8.24202555 7.97141092 4.56472331 1.31641960 0.76578994 4.57462176 5.47131502 7.97550453 4.56129484 9.63122696 0.76565936 4.57742851 6.85703079 3.95379427 6.82040338 5.46562178 1.54061052 6.87901139 4.06345558 3.97236652 6.87907356 8.24813875 1.54836136 6.88626345 5.48074064 6.39261797 6.81195116 15.17004611 8.76526702 6.87864620 13.76749765 6.37513252 6.84291987 12.39780792 8.76045713 6.87566223 2.69756811 1.55058008 6.87973828 12.39241011 3.95839850 6.87848380 11.01651621 1.55523702 6.87837630 9.65427505 3.95384814 6.86226180 9.63094110 8.75989438 6.87615641 8.27127327 6.38849930 6.85304986 6.86324305 8.76679539 6.87567036 11.01406084 6.35858821 6.87857938 8.08058826 3.73273262 9.24185099 7.97886204 5.27866719 9.01944315 5.53216111 4.68567322 9.40969432 4.61533050 5.92247576 9.36268142 7.42440457 4.46886918 9.13688375 4.60212387 4.94875984 9.28336194 8.79904616 3.98300666 11.27123920 6.57614300 5.20771011 11.64980026 7.41751884 4.02322980 11.66994695 -------------------------------------------------------------------------------------------------------- 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 4645 (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) : 0.4226966E+04 (-0.2538668E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.208680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851762 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403466.76533104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82683431 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00065902 eigenvalues EBANDS = 2468.36704597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.96581502 eV energy without entropy = 4226.96647404 energy(sigma->0) = 4226.96603469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4331276E+04 (-0.3926408E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.208680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851762 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403466.76533104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82683431 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00341526 eigenvalues EBANDS = -1862.91294937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.31010604 eV energy without entropy = -104.31352130 energy(sigma->0) = -104.31124446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3224339E+03 (-0.3012674E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.208680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851762 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403466.76533104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82683431 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01021360 eigenvalues EBANDS = -2185.35361617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.74397449 eV energy without entropy = -426.75418810 energy(sigma->0) = -426.74737903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8499060E+01 (-0.8398914E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.208680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851762 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403466.76533104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82683431 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01250727 eigenvalues EBANDS = -2193.85496950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24303416 eV energy without entropy = -435.25554143 energy(sigma->0) = -435.24720325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2955544E+00 (-0.2947797E+00) number of electron 674.0000010 magnetization 69.8792398 augmentation part 188.3679231 magnetization 53.5839170 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14412.208680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99924E+01 rms(broyden)= 0.99920E+01 rms(prec ) = 0.10067E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851762 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403466.76533104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82683431 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01260758 eigenvalues EBANDS = -2194.15062424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.53858859 eV energy without entropy = -435.55119617 energy(sigma->0) = -435.54279112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4657170E+02 (-0.1106005E+02) number of electron 674.0000010 magnetization 67.1286150 augmentation part 199.3925846 magnetization 50.4196157 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.795953 electrons x Angstroem Tr[quadrupol] -14398.687904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018534 eV added-field ion interaction 6.683061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72553E+01 rms(broyden)= 0.72547E+01 rms(prec ) = 0.77683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 0.9103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31679818 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402627.55225385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01423561 PAW double counting = 52109.61232514 -50401.53143635 entropy T*S EENTRO = 0.01751146 eigenvalues EBANDS = -2907.87155661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96689294 eV energy without entropy = -388.98440440 energy(sigma->0) = -388.97273010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.4057231E+03 (-0.4326659E+02) number of electron 674.0000009 magnetization 65.6032153 augmentation part 182.0663462 magnetization 46.1977649 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.444942 electrons x Angstroem Tr[quadrupol] -14417.065990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.215167 eV added-field ion interaction -131.030533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14767E+02 rms(broyden)= 0.14767E+02 rms(prec ) = 0.19776E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6093 1.0683 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1221.40657106 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403457.23140455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.52303705 PAW double counting = 56081.88972172 -54407.04461847 entropy T*S EENTRO = -0.01834476 eigenvalues EBANDS = -2304.24239981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -794.68995428 eV energy without entropy = -794.67160951 energy(sigma->0) = -794.68383935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10018 total energy-change (2. order) : 0.2977038E+03 (-0.1106009E+02) number of electron 674.0000010 magnetization 62.8074526 augmentation part 195.8243356 magnetization 50.6910832 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.998555 electrons x Angstroem Tr[quadrupol] -14415.700302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.116850 eV added-field ion interaction 52.557967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91060E+01 rms(broyden)= 0.91056E+01 rms(prec ) = 0.10257E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6288 1.3983 0.3230 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.09338779 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403226.01719375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.16299886 PAW double counting = 58054.28062093 -56403.91576139 entropy T*S EENTRO = -0.01191644 eigenvalues EBANDS = -2397.60578963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.98617016 eV energy without entropy = -496.97425372 energy(sigma->0) = -496.98219801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.7640361E+02 (-0.6722064E+01) number of electron 674.0000010 magnetization 60.1234523 augmentation part 199.7861970 magnetization 49.4898609 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.637696 electrons x Angstroem Tr[quadrupol] -14395.956801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011897 eV added-field ion interaction -12.964848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58785E+01 rms(broyden)= 0.58780E+01 rms(prec ) = 0.79637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 1.7044 0.6521 0.3783 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.67552655 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402611.72713420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.14511229 PAW double counting = 60792.63655234 -59171.63922524 entropy T*S EENTRO = -0.02078368 eigenvalues EBANDS = -2845.68008864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.58255710 eV energy without entropy = -420.56177342 energy(sigma->0) = -420.57562921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) : 0.4553636E+02 (-0.3824153E+01) number of electron 674.0000010 magnetization 58.0766564 augmentation part 200.3052722 magnetization 42.2654789 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.642306 electrons x Angstroem Tr[quadrupol] -14417.849572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078905 eV added-field ion interaction -52.989342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31259E+01 rms(broyden)= 0.31257E+01 rms(prec ) = 0.42313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 1.8837 0.6085 0.6085 0.3689 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.58402355 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403141.95176378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.50667744 PAW double counting = 61276.90344607 -59649.68051475 entropy T*S EENTRO = 0.01229070 eigenvalues EBANDS = -2239.44784340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.04620070 eV energy without entropy = -375.05849140 energy(sigma->0) = -375.05029760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) :-0.1575156E+02 (-0.2027014E+01) number of electron 674.0000010 magnetization 56.5005967 augmentation part 200.4836007 magnetization 40.9176289 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.275722 electrons x Angstroem Tr[quadrupol] -14424.403138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002224 eV added-field ion interaction 10.541533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44993E+01 rms(broyden)= 0.44986E+01 rms(prec ) = 0.59445E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 2.1645 0.6961 0.4592 0.4592 0.1260 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.19157999 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403239.71017633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36304991 PAW double counting = 61920.94196448 -60297.64961697 entropy T*S EENTRO = -0.01751929 eigenvalues EBANDS = -2215.94452840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.79776315 eV energy without entropy = -390.78024386 energy(sigma->0) = -390.79192339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) : 0.1422539E+02 (-0.5659994E+00) number of electron 674.0000010 magnetization 55.6608161 augmentation part 200.7009841 magnetization 40.2759912 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.437401 electrons x Angstroem Tr[quadrupol] -14418.918683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005597 eV added-field ion interaction 15.417876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28226E+01 rms(broyden)= 0.28225E+01 rms(prec ) = 0.35639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6567 2.0227 0.6286 0.6286 0.4618 0.4618 0.1257 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.06454995 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403132.95850281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.65568079 PAW double counting = 62570.81476420 -60954.99612953 entropy T*S EENTRO = -0.00449388 eigenvalues EBANDS = -2305.17572735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.57237515 eV energy without entropy = -376.56788127 energy(sigma->0) = -376.57087719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.2643682E+01 (-0.2854644E+00) number of electron 674.0000010 magnetization 54.7144775 augmentation part 201.1994313 magnetization 38.6865267 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.558003 electrons x Angstroem Tr[quadrupol] -14413.239006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009109 eV added-field ion interaction 14.674343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20468E+01 rms(broyden)= 0.20467E+01 rms(prec ) = 0.26295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6346 2.0727 0.6324 0.6324 0.5943 0.1258 0.3802 0.3802 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.31750512 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403002.44511075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30804030 PAW double counting = 62237.54494843 -60618.67278339 entropy T*S EENTRO = 0.00201659 eigenvalues EBANDS = -2435.01079270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.92869293 eV energy without entropy = -373.93070952 energy(sigma->0) = -373.92936513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.8744541E+00 (-0.1508017E+00) number of electron 674.0000010 magnetization 52.9695084 augmentation part 201.1389080 magnetization 37.3381365 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.550799 electrons x Angstroem Tr[quadrupol] -14410.152833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008875 eV added-field ion interaction 19.415027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13288E+01 rms(broyden)= 0.13287E+01 rms(prec ) = 0.14469E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 2.1406 0.7861 0.7861 0.6197 0.4062 0.4062 0.1258 0.2793 0.2151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.05842295 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402940.87995600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.46040214 PAW double counting = 62345.05377751 -60727.01400287 entropy T*S EENTRO = -0.01382148 eigenvalues EBANDS = -2498.49545276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.80314705 eV energy without entropy = -374.78932556 energy(sigma->0) = -374.79853989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.4895528E+01 (-0.1227766E+00) number of electron 674.0000010 magnetization 50.9478854 augmentation part 201.1027497 magnetization 35.8237556 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.530383 electrons x Angstroem Tr[quadrupol] -14406.909486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008230 eV added-field ion interaction 15.530471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15532E+01 rms(broyden)= 0.15531E+01 rms(prec ) = 0.18555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6484 2.0547 0.8343 0.8343 0.6732 0.6732 0.4114 0.4114 0.1258 0.2472 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.17451222 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402899.85409680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.00219916 PAW double counting = 62570.01470668 -60953.54848081 entropy T*S EENTRO = -0.01746192 eigenvalues EBANDS = -2535.49753693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.69867491 eV energy without entropy = -379.68121299 energy(sigma->0) = -379.69285427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.2846531E+01 (-0.1443819E+00) number of electron 674.0000010 magnetization 48.9745362 augmentation part 200.6363858 magnetization 33.4537640 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.353954 electrons x Angstroem Tr[quadrupol] -14409.161930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003665 eV added-field ion interaction 7.196147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12951E+01 rms(broyden)= 0.12951E+01 rms(prec ) = 0.15578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6647 1.9207 1.0891 1.0891 0.7157 0.7157 0.4213 0.3810 0.3810 0.1258 0.2772 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84475269 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402979.57152561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38914127 PAW double counting = 62506.54834757 -60887.28006401 entropy T*S EENTRO = -0.00595126 eigenvalues EBANDS = -2451.49738968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.54520555 eV energy without entropy = -382.53925429 energy(sigma->0) = -382.54322180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.3557342E+01 (-0.1463955E+00) number of electron 674.0000010 magnetization 45.8213055 augmentation part 200.2647536 magnetization 30.6369721 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.186053 electrons x Angstroem Tr[quadrupol] -14411.770679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001013 eV added-field ion interaction 3.227485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94176E+00 rms(broyden)= 0.94173E+00 rms(prec ) = 0.10813E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7056 1.8493 1.8493 1.1399 0.6895 0.6895 0.6695 0.3772 0.3772 0.1258 0.2761 0.2355 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.87874294 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403054.86699226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66102522 PAW double counting = 62417.62993919 -60796.17158088 entropy T*S EENTRO = -0.00491775 eigenvalues EBANDS = -2375.25624781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.10254788 eV energy without entropy = -386.09763012 energy(sigma->0) = -386.10090863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11067 total energy-change (2. order) :-0.4995044E+01 (-0.1420872E+00) number of electron 674.0000010 magnetization 43.5470749 augmentation part 200.1595858 magnetization 29.0107961 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.076097 electrons x Angstroem Tr[quadrupol] -14413.105011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 3.363472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73940E+00 rms(broyden)= 0.73939E+00 rms(prec ) = 0.87516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7140 2.0319 2.0319 1.1120 0.6887 0.6887 0.7022 0.3970 0.3970 0.4037 0.1258 0.2568 0.2568 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01557345 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403091.23017586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06280385 PAW double counting = 62399.37111629 -60777.72876804 entropy T*S EENTRO = -0.00511054 eigenvalues EBANDS = -2340.61051408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.09759145 eV energy without entropy = -391.09248091 energy(sigma->0) = -391.09588794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10674 total energy-change (2. order) :-0.3185376E+01 (-0.7664332E-01) number of electron 674.0000010 magnetization 40.6323972 augmentation part 200.2524564 magnetization 26.8359788 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.090213 electrons x Angstroem Tr[quadrupol] -14412.647398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 4.794855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77023E+00 rms(broyden)= 0.77022E+00 rms(prec ) = 0.95079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7387 2.2129 2.2129 0.9484 0.9484 0.7431 0.7431 0.5958 0.3916 0.3916 0.1258 0.3378 0.2684 0.2333 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44688738 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403075.56448945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.80603191 PAW double counting = 62373.47890641 -60752.27572471 entropy T*S EENTRO = -0.00979868 eigenvalues EBANDS = -2358.19226424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.28296791 eV energy without entropy = -394.27316923 energy(sigma->0) = -394.27970169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.3506598E+01 (-0.1243080E+00) number of electron 674.0000010 magnetization 38.9994131 augmentation part 200.3772849 magnetization 26.4644488 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.164584 electrons x Angstroem Tr[quadrupol] -14412.105448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction 9.238780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76351E+00 rms(broyden)= 0.76350E+00 rms(prec ) = 0.90739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 2.2345 2.2345 1.0260 1.0260 0.7574 0.7574 0.5146 0.5146 0.3825 0.3825 0.1258 0.2781 0.2499 0.2390 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.89025825 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403049.78373232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.39003026 PAW double counting = 62254.63298727 -60633.16402594 entropy T*S EENTRO = -0.01782813 eigenvalues EBANDS = -2389.76473836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.78956549 eV energy without entropy = -397.77173736 energy(sigma->0) = -397.78362278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.1523574E+01 (-0.4059295E-01) number of electron 674.0000010 magnetization 36.6892003 augmentation part 200.3998639 magnetization 24.8418840 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.202419 electrons x Angstroem Tr[quadrupol] -14411.966146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001199 eV added-field ion interaction 11.362588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72942E+00 rms(broyden)= 0.72941E+00 rms(prec ) = 0.86141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7477 2.4911 2.0693 1.2483 1.2483 0.7126 0.7126 0.6703 0.6703 0.3856 0.3856 0.1258 0.3224 0.2646 0.2498 0.1886 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.01366008 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403041.96670687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.36659092 PAW double counting = 62206.34854779 -60584.74396522 entropy T*S EENTRO = -0.02122231 eigenvalues EBANDS = -2400.33752783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.31313996 eV energy without entropy = -399.29191765 energy(sigma->0) = -399.30606586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) :-0.2063762E+01 (-0.5621595E-01) number of electron 674.0000010 magnetization 32.0591112 augmentation part 200.3735095 magnetization 21.0887569 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.226077 electrons x Angstroem Tr[quadrupol] -14412.015424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001495 eV added-field ion interaction 12.690610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74027E+00 rms(broyden)= 0.74027E+00 rms(prec ) = 0.87703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 3.6207 2.2633 1.4895 1.4895 0.7111 0.7111 0.6932 0.6932 0.6029 0.3873 0.3873 0.1258 0.3122 0.2661 0.2375 0.1888 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.34138518 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403040.86959364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.93133515 PAW double counting = 62166.55140367 -60544.87913093 entropy T*S EENTRO = -0.01619804 eigenvalues EBANDS = -2403.46358719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.37690232 eV energy without entropy = -401.36070428 energy(sigma->0) = -401.37150297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12627 total energy-change (2. order) :-0.3294912E+01 (-0.1485096E+00) number of electron 674.0000010 magnetization 27.4893605 augmentation part 200.2455531 magnetization 18.4258145 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.179522 electrons x Angstroem Tr[quadrupol] -14412.967829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000943 eV added-field ion interaction 9.006072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68077E+00 rms(broyden)= 0.68076E+00 rms(prec ) = 0.77630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 4.7575 2.3898 1.5487 1.5487 0.7222 0.7222 0.7203 0.7203 0.6744 0.3855 0.3855 0.1258 0.3552 0.2836 0.2683 0.2372 0.1888 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.65739968 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403059.29439231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.63109884 PAW double counting = 62055.56001672 -60433.28548137 entropy T*S EENTRO = -0.02135680 eigenvalues EBANDS = -2382.94658226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.67181401 eV energy without entropy = -404.65045722 energy(sigma->0) = -404.66469508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12486 total energy-change (2. order) :-0.3008658E+01 (-0.1125551E+00) number of electron 674.0000010 magnetization 25.6591857 augmentation part 200.1362168 magnetization 18.3909825 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.059456 electrons x Angstroem Tr[quadrupol] -14414.642053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.805335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51625E+00 rms(broyden)= 0.51624E+00 rms(prec ) = 0.53896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 5.0912 2.4102 1.5803 1.5803 0.7256 0.7256 0.7427 0.7427 0.6208 0.3841 0.3841 0.1258 0.3427 0.2820 0.2820 0.2630 0.2371 0.1888 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45750207 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403086.66011901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.28751901 PAW double counting = 61925.56477188 -60302.49246240 entropy T*S EENTRO = -0.02647662 eigenvalues EBANDS = -2350.83869080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.68047239 eV energy without entropy = -407.65399578 energy(sigma->0) = -407.67164686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.1862075E+01 (-0.1914737E-01) number of electron 674.0000010 magnetization 24.8899561 augmentation part 200.0930413 magnetization 18.4500143 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.022183 electrons x Angstroem Tr[quadrupol] -14415.491321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.840931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47750E+00 rms(broyden)= 0.47750E+00 rms(prec ) = 0.48751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8535 5.1285 2.4169 1.5896 1.5896 0.7263 0.7263 0.7437 0.7437 0.6105 0.3838 0.3838 0.3338 0.1258 0.2702 0.2702 0.2631 0.2374 0.1889 0.2040 0.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81132507 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403098.39221189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65151885 PAW double counting = 61885.89272800 -60262.61164668 entropy T*S EENTRO = -0.02929680 eigenvalues EBANDS = -2334.89244760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54254756 eV energy without entropy = -409.51325076 energy(sigma->0) = -409.53278196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) :-0.6416505E+00 (-0.4029805E-02) number of electron 674.0000010 magnetization 24.9150429 augmentation part 200.0795958 magnetization 18.8818001 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.053016 electrons x Angstroem Tr[quadrupol] -14415.730839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -3.450556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47607E+00 rms(broyden)= 0.47607E+00 rms(prec ) = 0.48372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8516 5.0348 2.3471 1.5574 1.5574 0.7404 0.7253 0.7253 0.7489 0.7489 0.5625 0.3855 0.3855 0.4586 0.3921 0.1258 0.3142 0.2654 0.2371 0.2004 0.1888 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.20163236 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403103.57329415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.08230531 PAW double counting = 61875.42942069 -60252.10908879 entropy T*S EENTRO = -0.03005568 eigenvalues EBANDS = -2328.21260132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18419809 eV energy without entropy = -410.15414241 energy(sigma->0) = -410.17417953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.4141466E-01 (-0.6995200E-03) number of electron 674.0000010 magnetization 25.0220791 augmentation part 200.0787435 magnetization 18.9753569 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.045497 electrons x Angstroem Tr[quadrupol] -14415.785399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -2.553947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47300E+00 rms(broyden)= 0.47300E+00 rms(prec ) = 0.47980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8169 5.0347 2.3512 1.5503 1.5503 0.7859 0.7249 0.7249 0.7548 0.7548 0.5784 0.3855 0.3855 0.4108 0.4108 0.1258 0.3156 0.2651 0.2372 0.1888 0.2000 0.1753 0.0618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09826308 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403103.42830752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03866416 PAW double counting = 61875.82308713 -60252.50700592 entropy T*S EENTRO = -0.03013299 eigenvalues EBANDS = -2329.24766418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22561276 eV energy without entropy = -410.19547977 energy(sigma->0) = -410.21556843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) : 0.1836016E-01 (-0.1642226E-03) number of electron 674.0000010 magnetization 24.6943444 augmentation part 200.0859750 magnetization 18.6078586 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.042679 electrons x Angstroem Tr[quadrupol] -14415.709430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.141094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48445E+00 rms(broyden)= 0.48445E+00 rms(prec ) = 0.49507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 5.1423 2.3903 1.5497 1.5497 1.1701 0.7277 0.7277 0.7479 0.7479 0.5972 0.3415 0.3415 0.3830 0.3830 0.1258 0.3661 0.3661 0.3165 0.2655 0.2369 0.2015 0.1888 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51112352 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403101.27502484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03194889 PAW double counting = 61877.55045838 -60254.24431801 entropy T*S EENTRO = -0.02980086 eigenvalues EBANDS = -2331.77912316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20725260 eV energy without entropy = -410.17745174 energy(sigma->0) = -410.19731898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14359 total energy-change (2. order) :-0.1131663E+00 (-0.3270364E-02) number of electron 674.0000010 magnetization 25.1613853 augmentation part 200.1251461 magnetization 19.2876438 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.044102 electrons x Angstroem Tr[quadrupol] -14415.384195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -2.080890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54108E+00 rms(broyden)= 0.54108E+00 rms(prec ) = 0.56838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 5.1480 2.3810 1.6993 1.5508 1.5508 0.7302 0.7302 0.7540 0.7540 0.4947 0.4947 0.5568 0.3849 0.3849 0.4570 0.3826 0.1258 0.3105 0.2652 0.2375 0.1888 0.1985 0.1989 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57132403 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403089.81879183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90024383 PAW double counting = 61861.29914260 -60237.84254043 entropy T*S EENTRO = -0.02901407 eigenvalues EBANDS = -2343.42826646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32041885 eV energy without entropy = -410.29140478 energy(sigma->0) = -410.31074750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13557 total energy-change (2. order) : 0.2897545E+00 (-0.1793602E-02) number of electron 674.0000010 magnetization 25.9039164 augmentation part 200.1511117 magnetization 19.9011253 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.026009 electrons x Angstroem Tr[quadrupol] -14414.854586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.227212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61545E+00 rms(broyden)= 0.61545E+00 rms(prec ) = 0.66999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 5.0907 2.2896 2.3666 1.5490 1.5490 0.7313 0.7313 0.7617 0.7617 0.5993 0.5993 0.5301 0.5301 0.3853 0.3853 0.3757 0.3113 0.1258 0.2647 0.2378 0.2063 0.2063 0.1888 0.1988 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42503938 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403076.88852150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.16427710 PAW double counting = 61868.60465308 -60245.10534232 entropy T*S EENTRO = -0.02748904 eigenvalues EBANDS = -2357.23076457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03066437 eV energy without entropy = -410.00317534 energy(sigma->0) = -410.02150136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12577 total energy-change (2. order) : 0.5131088E+00 (-0.1050518E-02) number of electron 674.0000010 magnetization 26.4928349 augmentation part 200.1715769 magnetization 20.1881174 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.000545 electrons x Angstroem Tr[quadrupol] -14414.332315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.025726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67055E+00 rms(broyden)= 0.67055E+00 rms(prec ) = 0.74748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8780 4.9363 3.4372 2.3739 1.5460 1.5460 0.7254 0.7254 0.7296 0.7296 0.7635 0.7635 0.5431 0.4974 0.4974 0.3864 0.3864 0.1258 0.3255 0.2647 0.2647 0.2577 0.2337 0.2088 0.1888 0.1943 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67799652 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403065.46079458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66196483 PAW double counting = 61881.08211253 -60257.56111635 entropy T*S EENTRO = -0.02670847 eigenvalues EBANDS = -2369.91849352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51755557 eV energy without entropy = -409.49084710 energy(sigma->0) = -409.50865275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) : 0.3812132E+00 (-0.4978364E-03) number of electron 674.0000010 magnetization 29.2106309 augmentation part 200.1841361 magnetization 22.6511162 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.016623 electrons x Angstroem Tr[quadrupol] -14413.981601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.784319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70572E+00 rms(broyden)= 0.70572E+00 rms(prec ) = 0.79689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 5.5802 4.7798 2.4117 1.5150 1.5150 0.8534 0.8534 0.7268 0.7268 0.7968 0.7968 0.6225 0.6225 0.6005 0.3853 0.3853 0.1258 0.3287 0.3287 0.3142 0.2648 0.2383 0.2125 0.2125 0.1888 0.1977 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43658215 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403057.81584926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04849659 PAW double counting = 61887.53746413 -60263.96192517 entropy T*S EENTRO = -0.02662894 eigenvalues EBANDS = -2378.38196530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13634232 eV energy without entropy = -409.10971338 energy(sigma->0) = -409.12746601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16054 total energy-change (2. order) : 0.3659398E+00 (-0.7688102E-02) number of electron 674.0000010 magnetization 31.4077311 augmentation part 200.2375382 magnetization 23.5229804 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.074263 electrons x Angstroem Tr[quadrupol] -14412.663280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 3.282407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80608E+00 rms(broyden)= 0.80608E+00 rms(prec ) = 0.92917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 6.7075 4.8605 2.3943 1.5076 1.5076 0.9886 0.9886 0.7198 0.7198 0.7809 0.7809 0.7070 0.7070 0.5525 0.5525 0.3852 0.3852 0.3546 0.1258 0.3079 0.2626 0.2626 0.2381 0.2146 0.2146 0.1888 0.1973 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93451643 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403027.96845356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51768788 PAW double counting = 61899.56113619 -60275.58965636 entropy T*S EENTRO = -0.02385915 eigenvalues EBANDS = -2411.22925743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77040252 eV energy without entropy = -408.74654337 energy(sigma->0) = -408.76244947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15170 total energy-change (2. order) : 0.1449017E+00 (-0.4901567E-02) number of electron 674.0000010 magnetization 34.5845449 augmentation part 200.2383786 magnetization 25.5677089 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.088115 electrons x Angstroem Tr[quadrupol] -14412.401896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 3.894664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77050E+00 rms(broyden)= 0.77050E+00 rms(prec ) = 0.87532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0306 8.1285 4.8575 2.3689 1.5129 1.5129 1.1147 1.1147 0.8281 0.8281 0.7152 0.7152 0.7345 0.7345 0.5630 0.5630 0.3853 0.3853 0.3695 0.1258 0.3219 0.2802 0.2703 0.2374 0.2374 0.2157 0.2157 0.1888 0.1975 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54670735 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403022.35000224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85391535 PAW double counting = 61907.74936285 -60283.60826226 entropy T*S EENTRO = -0.01255637 eigenvalues EBANDS = -2417.83214897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62550081 eV energy without entropy = -408.61294444 energy(sigma->0) = -408.62131535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15297 total energy-change (2. order) : 0.4785278E-01 (-0.5760914E-02) number of electron 674.0000010 magnetization 29.9071768 augmentation part 200.2347083 magnetization 19.8844625 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.125935 electrons x Angstroem Tr[quadrupol] -14411.840582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction 5.566285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83196E+00 rms(broyden)= 0.83196E+00 rms(prec ) = 0.93189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 5.4254 4.1129 2.2879 1.4403 1.5202 1.5202 0.9796 0.9796 0.8381 0.8381 0.7189 0.7189 0.7216 0.7216 0.6067 0.6067 0.3853 0.3853 0.3508 0.1258 0.3163 0.2886 0.2668 0.2375 0.2312 0.2150 0.2150 0.1888 0.1974 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.21809197 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403012.51982570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.20994578 PAW double counting = 61948.33833530 -60324.38105407 entropy T*S EENTRO = -0.00731393 eigenvalues EBANDS = -2429.46331086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.57764803 eV energy without entropy = -408.57033409 energy(sigma->0) = -408.57521005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15534 total energy-change (2. order) :-0.8641542E+00 (-0.7271602E-02) number of electron 674.0000010 magnetization 13.1911713 augmentation part 200.1948682 magnetization 4.6013491 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.029906 electrons x Angstroem Tr[quadrupol] -14413.446245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.321825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69470E+00 rms(broyden)= 0.69470E+00 rms(prec ) = 0.77367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 8.1120 3.2077 3.2077 2.0780 1.6521 1.6521 0.9155 0.9155 0.9795 0.9795 0.7203 0.7203 0.6867 0.6867 0.6547 0.6547 0.3854 0.3854 0.3957 0.3463 0.1258 0.2988 0.2682 0.2569 0.2389 0.2152 0.2152 0.1888 0.1974 0.2006 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.97407014 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403044.77928989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.08766058 PAW double counting = 61903.74413508 -60279.75022969 entropy T*S EENTRO = -0.01436859 eigenvalues EBANDS = -2392.73126337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.44180225 eV energy without entropy = -409.42743367 energy(sigma->0) = -409.43701272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17900 total energy-change (2. order) :-0.1975690E+01 (-0.1142915E+00) number of electron 674.0000010 magnetization 3.7712920 augmentation part 199.9623382 magnetization 1.9499357 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.385157 electrons x Angstroem Tr[quadrupol] -14420.348531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004340 eV added-field ion interaction -10.128839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52292E+00 rms(broyden)= 0.52284E+00 rms(prec ) = 0.53302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 11.2095 3.2360 3.2360 2.1556 1.7588 1.7588 1.0558 1.0558 0.9090 0.9090 0.7196 0.7196 0.7066 0.7066 0.6018 0.6018 0.4805 0.3854 0.3854 0.3513 0.1258 0.3033 0.2895 0.2645 0.2385 0.2265 0.2158 0.2158 0.1974 0.1888 0.1660 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51909171 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403168.75146084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36396425 PAW double counting = 61792.62256071 -60169.17057341 entropy T*S EENTRO = 0.01441103 eigenvalues EBANDS = -2257.04296963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41749271 eV energy without entropy = -411.43190374 energy(sigma->0) = -411.42229639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17541 total energy-change (2. order) :-0.2744609E+01 (-0.4621784E-01) number of electron 674.0000010 magnetization 4.0651792 augmentation part 199.1917922 magnetization 3.6033474 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.674536 electrons x Angstroem Tr[quadrupol] -14423.999072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013311 eV added-field ion interaction -11.701275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83615E+00 rms(broyden)= 0.83394E+00 rms(prec ) = 0.97066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 11.2414 3.2887 3.2887 2.1455 1.7276 1.7276 1.0816 1.0816 0.9083 0.9083 0.7196 0.7196 0.7065 0.7065 0.5939 0.5939 0.4851 0.3854 0.3854 0.0664 0.3525 0.1258 0.3025 0.2940 0.2644 0.2386 0.2313 0.2157 0.2157 0.1974 0.1888 0.1660 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.93768537 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403214.72090698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18147377 PAW double counting = 61694.76216228 -60071.14227084 entropy T*S EENTRO = 0.03719195 eigenvalues EBANDS = -2210.24492118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16210214 eV energy without entropy = -414.19929409 energy(sigma->0) = -414.17449946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12790 total energy-change (2. order) : 0.3917726E+00 (-0.2097571E-02) number of electron 674.0000010 magnetization 6.6421893 augmentation part 199.1696946 magnetization 6.2144144 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.662150 electrons x Angstroem Tr[quadrupol] -14422.865126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012827 eV added-field ion interaction -39.144784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85492E+00 rms(broyden)= 0.85483E+00 rms(prec ) = 0.99481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 11.2555 3.0407 3.0407 2.0984 1.8499 1.8499 1.0341 1.0341 0.8931 0.8931 0.7199 0.7199 0.7043 0.7043 0.5903 0.5903 0.4589 0.4589 0.5064 0.3853 0.3853 0.3567 0.1258 0.3031 0.3031 0.2644 0.2414 0.2385 0.2152 0.2152 0.1974 0.1661 0.1888 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.49466070 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403221.11651163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76388849 PAW double counting = 61696.97811312 -60073.32581514 entropy T*S EENTRO = 0.03645728 eigenvalues EBANDS = -2176.62860586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77032956 eV energy without entropy = -413.80678684 energy(sigma->0) = -413.78248198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16541 total energy-change (2. order) :-0.1890034E+00 (-0.1628075E-01) number of electron 674.0000010 magnetization 6.6908892 augmentation part 200.0128267 magnetization 5.7033847 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.404281 electrons x Angstroem Tr[quadrupol] -14420.789073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004782 eV added-field ion interaction -32.343697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51430E+00 rms(broyden)= 0.51069E+00 rms(prec ) = 0.65025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 12.2090 2.8930 2.8930 2.0918 2.0918 1.9398 0.9726 0.9726 0.9945 0.9945 0.8758 0.8758 0.7200 0.7200 0.5467 0.5467 0.5151 0.5151 0.4097 0.4097 0.3853 0.3853 0.1258 0.3437 0.3142 0.3091 0.2652 0.2471 0.2388 0.2149 0.2149 0.1974 0.1661 0.1888 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.30379237 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403164.96866424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37811387 PAW double counting = 61762.88374060 -60139.46029332 entropy T*S EENTRO = 0.00966608 eigenvalues EBANDS = -2239.13317181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95933296 eV energy without entropy = -413.96899904 energy(sigma->0) = -413.96255499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16726 total energy-change (2. order) :-0.8041870E+00 (-0.1275856E-01) number of electron 674.0000010 magnetization 6.6569201 augmentation part 200.0465838 magnetization 5.6558739 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.350526 electrons x Angstroem Tr[quadrupol] -14420.643577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003595 eV added-field ion interaction -29.088968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59961E+00 rms(broyden)= 0.59947E+00 rms(prec ) = 0.79360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0928 12.5103 3.0746 3.0746 2.2169 2.2169 1.7864 0.9681 0.9681 1.0286 1.0286 0.9870 0.9870 0.7214 0.7214 0.5896 0.5560 0.5560 0.5109 0.3854 0.3854 0.3504 0.3504 0.3612 0.3612 0.1258 0.3002 0.3002 0.2647 0.2438 0.2386 0.2151 0.2151 0.1974 0.1661 0.1888 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.55970805 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403144.68056229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86196624 PAW double counting = 61819.74238869 -60196.98995042 entropy T*S EENTRO = 0.00788543 eigenvalues EBANDS = -2262.29243914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76351996 eV energy without entropy = -414.77140539 energy(sigma->0) = -414.76614844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15173 total energy-change (2. order) : 0.1538456E+00 (-0.4379914E-02) number of electron 674.0000010 magnetization 5.5183953 augmentation part 200.0821311 magnetization 4.5447229 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.327079 electrons x Angstroem Tr[quadrupol] -14420.205335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003130 eV added-field ion interaction -28.119019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55586E+00 rms(broyden)= 0.55585E+00 rms(prec ) = 0.72325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 13.5081 3.1842 3.1842 2.2367 2.2367 1.7288 1.1992 1.1992 0.9466 0.9466 0.9153 0.9153 0.7222 0.7222 0.5935 0.5935 0.5992 0.4917 0.4917 0.3734 0.3734 0.3854 0.3854 0.3601 0.1258 0.3065 0.3065 0.2648 0.2459 0.2386 0.2150 0.2150 0.1661 0.2113 0.1974 0.1888 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.53012177 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403124.24483201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93279126 PAW double counting = 61846.19484095 -60223.85168424 entropy T*S EENTRO = 0.00567412 eigenvalues EBANDS = -2283.20406971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60967438 eV energy without entropy = -414.61534850 energy(sigma->0) = -414.61156575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14991 total energy-change (2. order) :-0.2171159E+00 (-0.3727864E-02) number of electron 674.0000010 magnetization 1.8921845 augmentation part 200.1283631 magnetization 1.1236173 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.313688 electrons x Angstroem Tr[quadrupol] -14419.700615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002879 eV added-field ion interaction -27.903768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47137E+00 rms(broyden)= 0.47136E+00 rms(prec ) = 0.60083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2101 17.5297 3.0102 3.0102 2.3235 2.3235 1.6816 1.4219 1.4219 0.9491 0.9491 0.9255 0.9255 0.7196 0.7196 0.6554 0.6554 0.6193 0.5333 0.5333 0.3869 0.3869 0.3853 0.3853 0.3740 0.1258 0.3375 0.3023 0.3023 0.2649 0.2451 0.2387 0.2150 0.2150 0.1974 0.1888 0.1880 0.1661 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.74562458 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403102.29990649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51646753 PAW double counting = 61840.50491549 -60218.23922741 entropy T*S EENTRO = 0.00555172 eigenvalues EBANDS = -2305.08769914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82679024 eV energy without entropy = -414.83234196 energy(sigma->0) = -414.82864081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16201 total energy-change (2. order) :-0.3776808E+00 (-0.8028444E-02) number of electron 674.0000010 magnetization 0.5205046 augmentation part 200.1989185 magnetization 0.4687449 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.333476 electrons x Angstroem Tr[quadrupol] -14419.278674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003253 eV added-field ion interaction -27.674037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32675E+00 rms(broyden)= 0.32675E+00 rms(prec ) = 0.38777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 19.5515 2.8627 2.8627 2.4673 2.4673 1.6306 1.4603 1.4603 0.9567 0.9567 0.9127 0.9127 0.7188 0.7188 0.6648 0.6648 0.6418 0.5086 0.5086 0.3810 0.3810 0.3853 0.3853 0.4109 0.1258 0.3437 0.3140 0.3140 0.2829 0.2651 0.2428 0.2388 0.2151 0.2151 0.1974 0.1888 0.1881 0.1661 0.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.97498054 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403070.67150681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74871815 PAW double counting = 61815.43651418 -60193.18659320 entropy T*S EENTRO = 0.00391562 eigenvalues EBANDS = -2336.53798297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20447100 eV energy without entropy = -415.20838663 energy(sigma->0) = -415.20577621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13289 total energy-change (2. order) :-0.3544294E+00 (-0.1611975E-02) number of electron 674.0000010 magnetization 0.8339050 augmentation part 200.1876569 magnetization 1.0843165 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.358750 electrons x Angstroem Tr[quadrupol] -14419.387006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003765 eV added-field ion interaction -28.701070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28083E+00 rms(broyden)= 0.28082E+00 rms(prec ) = 0.32780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 19.9450 2.8558 2.8558 2.4928 2.4928 1.5875 1.5273 1.5273 0.9508 0.9508 0.8728 0.8728 0.7174 0.7174 0.6539 0.6539 0.6576 0.5316 0.5316 0.4635 0.4635 0.3854 0.3854 0.3696 0.3696 0.3577 0.1258 0.3093 0.3035 0.2646 0.2483 0.2391 0.2423 0.2150 0.2150 0.1974 0.1888 0.1881 0.1661 0.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.94743619 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403069.11459819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28461237 PAW double counting = 61824.44466793 -60202.41633989 entropy T*S EENTRO = 0.00439704 eigenvalues EBANDS = -2336.73655928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55890036 eV energy without entropy = -415.56329739 energy(sigma->0) = -415.56036604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) :-0.2108617E+00 (-0.7620012E-03) number of electron 674.0000010 magnetization 1.7261433 augmentation part 200.1725158 magnetization 1.9211857 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.358897 electrons x Angstroem Tr[quadrupol] -14419.290909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003768 eV added-field ion interaction -27.642006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26157E+00 rms(broyden)= 0.26157E+00 rms(prec ) = 0.30653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 20.7789 2.8388 2.8388 2.1267 2.1267 1.9866 1.9866 1.5364 0.9859 0.9859 0.8696 0.8696 0.8405 0.8405 0.7205 0.7205 0.6295 0.6295 0.6332 0.5248 0.5248 0.3784 0.3784 0.3854 0.3854 0.3609 0.1258 0.3276 0.3060 0.2996 0.2650 0.2151 0.2151 0.2462 0.2387 0.2300 0.1974 0.1888 0.1881 0.1661 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.00649640 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403065.36152954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01150900 PAW double counting = 61845.15281535 -60223.34813292 entropy T*S EENTRO = 0.00404691 eigenvalues EBANDS = -2341.26245074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76976205 eV energy without entropy = -415.77380896 energy(sigma->0) = -415.77111102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12740 total energy-change (2. order) :-0.1735716E+00 (-0.1706137E-02) number of electron 674.0000010 magnetization 1.5277813 augmentation part 200.1784058 magnetization 1.5168863 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.344838 electrons x Angstroem Tr[quadrupol] -14418.740688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003479 eV added-field ion interaction -25.530351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21720E+00 rms(broyden)= 0.21720E+00 rms(prec ) = 0.25020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 21.4847 2.7646 2.7646 2.2766 2.2766 1.9001 1.9001 1.5795 1.0039 1.0039 0.9430 0.9430 0.8474 0.8474 0.7206 0.7206 0.6497 0.6497 0.6388 0.5047 0.5047 0.3787 0.3787 0.3853 0.3853 0.3721 0.1258 0.3368 0.3071 0.3071 0.3000 0.2647 0.2454 0.2385 0.2151 0.2151 0.2258 0.1974 0.1888 0.1881 0.1661 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.11844063 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403048.57312429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62752215 PAW double counting = 61860.10372530 -60238.42960469 entropy T*S EENTRO = 0.00262653 eigenvalues EBANDS = -2359.82040278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94333367 eV energy without entropy = -415.94596020 energy(sigma->0) = -415.94420918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.1210679E+00 (-0.7018397E-03) number of electron 674.0000010 magnetization 1.3462034 augmentation part 200.1849190 magnetization 1.3527262 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.352065 electrons x Angstroem Tr[quadrupol] -14418.549692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003626 eV added-field ion interaction -25.014952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17691E+00 rms(broyden)= 0.17691E+00 rms(prec ) = 0.19766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 21.6893 2.7234 2.7234 2.2582 2.2582 1.9587 1.9587 1.5454 1.0105 1.0105 1.0191 1.0191 0.8603 0.8603 0.7203 0.7203 0.6520 0.6520 0.6445 0.4771 0.4771 0.3778 0.3778 0.3853 0.3853 0.3985 0.3985 0.3615 0.1258 0.3091 0.3091 0.2851 0.2651 0.2457 0.2387 0.2151 0.2151 0.2269 0.1974 0.1888 0.1881 0.1661 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.63369254 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403041.54375157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37222967 PAW double counting = 61853.93661045 -60232.22576864 entropy T*S EENTRO = 0.00234865 eigenvalues EBANDS = -2367.26724617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06440159 eV energy without entropy = -416.06675024 energy(sigma->0) = -416.06518447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.1026872E+00 (-0.3124252E-03) number of electron 674.0000010 magnetization 1.2610904 augmentation part 200.1869168 magnetization 1.2846649 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.355045 electrons x Angstroem Tr[quadrupol] -14418.395912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003688 eV added-field ion interaction -25.226702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15337E+00 rms(broyden)= 0.15337E+00 rms(prec ) = 0.16814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 21.6963 2.6647 2.6647 2.3188 2.3188 2.0832 2.0832 1.4943 1.2401 1.2401 0.9749 0.9749 0.9020 0.9020 0.7192 0.7192 0.6377 0.6252 0.6252 0.5785 0.5785 0.4979 0.4979 0.3772 0.3772 0.3854 0.3854 0.3602 0.1258 0.3275 0.3006 0.3006 0.2650 0.2688 0.2448 0.2386 0.2151 0.2151 0.2256 0.1974 0.1888 0.1881 0.1661 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.42188061 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403037.50052036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19409991 PAW double counting = 61852.29723919 -60230.58627214 entropy T*S EENTRO = 0.00219285 eigenvalues EBANDS = -2371.02319234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16708880 eV energy without entropy = -416.16928165 energy(sigma->0) = -416.16781975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.9184227E-01 (-0.4927595E-03) number of electron 674.0000010 magnetization 2.9100522 augmentation part 200.1919663 magnetization 2.9219974 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.358831 electrons x Angstroem Tr[quadrupol] -14418.192552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003767 eV added-field ion interaction -24.425123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12773E+00 rms(broyden)= 0.12772E+00 rms(prec ) = 0.13809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 19.5482 2.9699 2.3537 2.3537 2.3297 2.3297 1.2554 1.2554 0.9456 0.9456 0.9352 0.9352 0.7721 0.7721 0.4390 0.4390 0.6740 0.6367 0.6367 0.5322 0.5322 0.3593 0.3593 0.4044 0.1431 0.3252 0.3252 0.3139 0.2944 0.1661 0.1614 0.2020 0.2020 0.1909 0.1888 0.2006 0.2537 0.2448 0.2311 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.22338133 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -403030.76787968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99923770 PAW double counting = 61851.70807211 -60230.02381574 entropy T*S EENTRO = 0.00193040 eigenvalues EBANDS = -2378.42734067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25893107 eV energy without entropy = -416.26086147 energy(sigma->0) = -416.25957454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16222 total energy-change (2. order) : 0.2496578E-01 (-0.7447132E-02) number of electron 674.0000010 magnetization 0.9449689 augmentation part 200.2061830 magnetization 0.5632883 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.295515 electrons x Angstroem Tr[quadrupol] -14416.637168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002555 eV added-field ion interaction -19.233592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12618E+00 rms(broyden)= 0.12618E+00 rms(prec ) = 0.13743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 21.3230 3.0879 2.2771 2.2771 2.3079 2.3079 1.8608 0.8415 0.8415 0.9619 0.9619 0.8712 0.8712 0.8788 0.8788 0.4474 0.4474 0.6398 0.6398 0.5482 0.5482 0.3777 0.3777 0.4226 0.3365 0.3365 0.1419 0.3161 0.3015 0.2887 0.1613 0.1661 0.2059 0.2059 0.2474 0.2414 0.2333 0.2333 0.1985 0.1888 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.41612386 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402994.30794474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66506956 PAW double counting = 61885.65983398 -60264.27412327 entropy T*S EENTRO = 0.00221702 eigenvalues EBANDS = -2419.42262519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23396529 eV energy without entropy = -416.23618231 energy(sigma->0) = -416.23470430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13204 total energy-change (2. order) :-0.1291403E+00 (-0.1334257E-02) number of electron 674.0000010 magnetization -0.0962292 augmentation part 200.2143679 magnetization -0.1233441 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.315790 electrons x Angstroem Tr[quadrupol] -14416.777683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002917 eV added-field ion interaction -19.611002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52502E-01 rms(broyden)= 0.52499E-01 rms(prec ) = 0.55016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 22.3141 2.2950 2.2950 3.0159 2.3773 2.3773 2.2288 0.8376 0.8376 1.0499 1.0499 0.9603 0.9603 0.8553 0.8553 0.6854 0.6394 0.6394 0.4506 0.4506 0.5354 0.5354 0.3667 0.3667 0.3973 0.1379 0.3251 0.3251 0.3088 0.3039 0.2874 0.1613 0.1660 0.2080 0.2080 0.2471 0.2328 0.2328 0.2389 0.1990 0.1895 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.03835188 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402992.70892151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50019381 PAW double counting = 61868.82078295 -60247.53485086 entropy T*S EENTRO = 0.00030684 eigenvalues EBANDS = -2420.50645219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36310560 eV energy without entropy = -416.36341244 energy(sigma->0) = -416.36320788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12750 total energy-change (2. order) :-0.1151762E+00 (-0.1006099E-02) number of electron 674.0000010 magnetization 0.5959066 augmentation part 200.2083541 magnetization 0.7603736 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.321001 electrons x Angstroem Tr[quadrupol] -14416.729761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003014 eV added-field ion interaction -18.976818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69321E-01 rms(broyden)= 0.69320E-01 rms(prec ) = 0.72461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 21.9770 2.9985 2.2380 2.2380 2.4529 2.4529 2.0577 1.4311 1.2629 0.8574 0.8574 0.9827 0.9827 0.8626 0.8626 0.7623 0.6373 0.6373 0.4441 0.4441 0.5434 0.5434 0.3938 0.3938 0.3970 0.3874 0.1321 0.3224 0.3192 0.3192 0.2989 0.1614 0.1659 0.2766 0.2083 0.2083 0.2470 0.2386 0.2327 0.2327 0.1986 0.1894 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.67243810 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402988.99908870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39998198 PAW double counting = 61863.67338321 -60242.46990436 entropy T*S EENTRO = 0.00136300 eigenvalues EBANDS = -2424.78393847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47828176 eV energy without entropy = -416.47964476 energy(sigma->0) = -416.47873609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12942 total energy-change (2. order) :-0.1512996E+00 (-0.1465989E-02) number of electron 674.0000010 magnetization 0.7389333 augmentation part 200.2050741 magnetization 0.7628166 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.304258 electrons x Angstroem Tr[quadrupol] -14416.222378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002708 eV added-field ion interaction -17.079272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39504E-01 rms(broyden)= 0.39504E-01 rms(prec ) = 0.42873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 21.8321 3.4833 2.2154 2.2154 2.5167 2.5167 2.1640 2.1640 0.8706 0.8706 0.9729 0.9729 0.9214 0.9214 0.8444 0.8444 0.7244 0.4441 0.4441 0.6311 0.6311 0.5355 0.5355 0.3918 0.3918 0.3953 0.1314 0.3386 0.3244 0.3161 0.3161 0.2960 0.1614 0.1659 0.2701 0.2085 0.2085 0.2468 0.2383 0.2322 0.2322 0.1985 0.1892 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.57029103 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402977.20425665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22853974 PAW double counting = 61869.91158132 -60248.66871907 entropy T*S EENTRO = 0.00080310 eigenvalues EBANDS = -2438.49530433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62958138 eV energy without entropy = -416.63038448 energy(sigma->0) = -416.62984908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11991 total energy-change (2. order) :-0.8053790E-01 (-0.6708960E-03) number of electron 674.0000010 magnetization 0.5159560 augmentation part 200.2053564 magnetization 0.4862824 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.294394 electrons x Angstroem Tr[quadrupol] -14415.798346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002535 eV added-field ion interaction -15.647192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35106E-01 rms(broyden)= 0.35106E-01 rms(prec ) = 0.36446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 14.7589 2.9027 2.9027 2.8089 2.8089 2.7277 1.7019 1.7019 0.5957 0.5957 0.7840 0.7840 0.7826 0.7826 0.7219 0.7219 0.5728 0.5728 0.4591 0.4591 0.4709 0.0894 0.3887 0.3887 0.3940 0.3416 0.1614 0.1659 0.3124 0.3047 0.2945 0.1897 0.1960 0.1960 0.2130 0.2635 0.2635 0.2278 0.2391 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.00254362 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402967.20809772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10367305 PAW double counting = 61870.98233345 -60249.67714250 entropy T*S EENTRO = 0.00060156 eigenvalues EBANDS = -2449.94151421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71011928 eV energy without entropy = -416.71072084 energy(sigma->0) = -416.71031980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.4779142E-01 (-0.2229928E-03) number of electron 674.0000010 magnetization -0.2013282 augmentation part 200.2042767 magnetization -0.2078461 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.291367 electrons x Angstroem Tr[quadrupol] -14415.845485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002484 eV added-field ion interaction -11.139672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28251E-01 rms(broyden)= 0.28251E-01 rms(prec ) = 0.30333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 15.2298 4.0417 2.6380 2.6380 2.3311 2.3311 1.7589 1.7589 0.6895 0.6895 1.0274 1.0274 0.7694 0.7694 0.6966 0.6966 0.6179 0.5701 0.5701 0.5327 0.0904 0.4669 0.3693 0.3693 0.4006 0.3499 0.1614 0.1660 0.3182 0.3068 0.3068 0.1898 0.1964 0.1964 0.2132 0.2895 0.2277 0.2616 0.2616 0.2403 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.51011489 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402964.65412909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06904217 PAW double counting = 61872.16747669 -60250.86623494 entropy T*S EENTRO = 0.00077504 eigenvalues EBANDS = -2457.01243894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75791070 eV energy without entropy = -416.75868574 energy(sigma->0) = -416.75816905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12349 total energy-change (2. order) :-0.4462703E-01 (-0.5995238E-03) number of electron 674.0000010 magnetization -0.2534482 augmentation part 200.2038896 magnetization -0.1447143 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.301078 electrons x Angstroem Tr[quadrupol] -14415.670753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002652 eV added-field ion interaction -10.612636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32800E-01 rms(broyden)= 0.32799E-01 rms(prec ) = 0.33583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 15.2404 4.6391 2.6541 2.6541 2.2287 2.2287 1.8503 1.8503 1.1444 1.1444 0.6875 0.6875 0.7548 0.7548 0.7290 0.6928 0.6928 0.5708 0.5708 0.5133 0.0904 0.4764 0.3674 0.3674 0.4199 0.3896 0.3529 0.1660 0.1614 0.1898 0.1964 0.1964 0.3174 0.2995 0.2995 0.2139 0.2281 0.2406 0.2419 0.2656 0.2656 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.03698295 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402960.91613574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99077766 PAW double counting = 61866.98545668 -60245.66980808 entropy T*S EENTRO = 0.00095810 eigenvalues EBANDS = -2461.25825278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80253773 eV energy without entropy = -416.80349583 energy(sigma->0) = -416.80285710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11605 total energy-change (2. order) :-0.4048460E-01 (-0.2731179E-03) number of electron 674.0000010 magnetization -0.0583853 augmentation part 200.2007721 magnetization 0.0469161 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.307893 electrons x Angstroem Tr[quadrupol] -14415.548424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002773 eV added-field ion interaction -9.934217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29121E-01 rms(broyden)= 0.29121E-01 rms(prec ) = 0.29835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 15.2733 5.6935 2.5982 2.5982 2.1137 2.1137 2.0178 2.0178 1.4797 1.1810 0.7116 0.7116 0.8728 0.7544 0.7544 0.6941 0.6941 0.5938 0.5938 0.5297 0.5297 0.3939 0.3939 0.0915 0.4480 0.3942 0.3680 0.1614 0.1659 0.3231 0.3077 0.3077 0.2946 0.1903 0.1903 0.1979 0.2157 0.2646 0.2646 0.2276 0.2407 0.2407 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71528046 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402958.79110728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94144366 PAW double counting = 61868.84906560 -60247.53946407 entropy T*S EENTRO = 0.00088407 eigenvalues EBANDS = -2464.04660826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84302233 eV energy without entropy = -416.84390640 energy(sigma->0) = -416.84331702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12621 total energy-change (2. order) :-0.5932367E-01 (-0.5045634E-03) number of electron 674.0000010 magnetization -0.1144969 augmentation part 200.1914308 magnetization -0.0640586 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.330891 electrons x Angstroem Tr[quadrupol] -14414.675248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003203 eV added-field ion interaction -25.485047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20146E-01 rms(broyden)= 0.20144E-01 rms(prec ) = 0.23672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 16.6839 6.6999 2.6249 2.6249 2.5097 2.1377 2.1377 1.6855 1.6855 1.1606 0.6722 0.6722 0.9415 0.7723 0.7723 0.6865 0.6865 0.5719 0.5719 0.5680 0.5680 0.4955 0.4146 0.4146 0.0881 0.4382 0.3897 0.3520 0.1656 0.1614 0.1894 0.1894 0.1980 0.3212 0.3036 0.3036 0.2905 0.2145 0.2653 0.2653 0.2277 0.2393 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.16402046 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402959.04875574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89486421 PAW double counting = 61874.98045558 -60253.71046116 entropy T*S EENTRO = 0.00063679 eigenvalues EBANDS = -2448.21058963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90234600 eV energy without entropy = -416.90298279 energy(sigma->0) = -416.90255827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.3433221E-01 (-0.1377170E-03) number of electron 674.0000010 magnetization -0.0193720 augmentation part 200.1869247 magnetization 0.0314237 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.347304 electrons x Angstroem Tr[quadrupol] -14414.315638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003529 eV added-field ion interaction -34.002665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17071E-01 rms(broyden)= 0.17070E-01 rms(prec ) = 0.17875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0473 9.5120 5.2020 2.8115 2.8115 2.6224 1.9229 1.9229 1.5099 0.7499 0.7499 1.0746 0.9540 0.6519 0.6519 0.6608 0.6608 0.6254 0.5245 0.4389 0.4389 0.4813 0.0897 0.4254 0.3813 0.3586 0.3586 0.1660 0.1614 0.3238 0.3134 0.2993 0.1886 0.1927 0.2063 0.2687 0.2204 0.2300 0.2369 0.2483 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.64607706 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402961.01399221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85922439 PAW double counting = 61874.20955955 -60252.94784872 entropy T*S EENTRO = 0.00066249 eigenvalues EBANDS = -2437.71784424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93667821 eV energy without entropy = -416.93734070 energy(sigma->0) = -416.93689904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10695 total energy-change (2. order) :-0.1968244E-01 (-0.5116979E-04) number of electron 674.0000010 magnetization 0.0609971 augmentation part 200.1849378 magnetization 0.0852495 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.355088 electrons x Angstroem Tr[quadrupol] -14414.149552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003689 eV added-field ion interaction -39.002588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15511E-01 rms(broyden)= 0.15511E-01 rms(prec ) = 0.16987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 8.7892 7.1345 2.8353 2.8353 2.6316 1.9498 1.9498 1.7164 0.8303 0.8303 0.9897 0.9897 0.6378 0.6378 0.6693 0.6693 0.6269 0.6269 0.4948 0.4948 0.4118 0.4118 0.0842 0.3783 0.3783 0.3567 0.1660 0.1613 0.3281 0.3126 0.3072 0.1888 0.1976 0.2096 0.2096 0.2814 0.2676 0.2297 0.2378 0.2459 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.64599421 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402962.68181038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83440928 PAW double counting = 61872.32194166 -60251.04516367 entropy T*S EENTRO = 0.00058378 eigenvalues EBANDS = -2431.05979901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95636065 eV energy without entropy = -416.95694443 energy(sigma->0) = -416.95655524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11650 total energy-change (2. order) :-0.4190102E-01 (-0.9627631E-04) number of electron 674.0000010 magnetization 0.1561841 augmentation part 200.1819250 magnetization 0.1534753 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.366673 electrons x Angstroem Tr[quadrupol] -14414.049543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003933 eV added-field ion interaction -41.369086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12349E-01 rms(broyden)= 0.12348E-01 rms(prec ) = 0.14703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 8.7505 8.7505 2.8114 2.8114 2.6243 2.0666 1.9337 1.9337 0.8047 0.8047 1.0944 0.9999 0.6359 0.6359 0.7315 0.6867 0.6867 0.6466 0.4373 0.4373 0.4888 0.4888 0.4742 0.0850 0.3824 0.3589 0.3444 0.3139 0.3139 0.2964 0.1660 0.1613 0.1889 0.2008 0.2066 0.2066 0.2201 0.2698 0.2375 0.2498 0.2423 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.27925165 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402963.61088279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78497815 PAW double counting = 61870.55036322 -60249.23905038 entropy T*S EENTRO = 0.00045604 eigenvalues EBANDS = -2427.79086104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99826167 eV energy without entropy = -416.99871771 energy(sigma->0) = -416.99841368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10948 total energy-change (2. order) :-0.3127620E-01 (-0.2924372E-04) number of electron 674.0000010 magnetization 0.0539201 augmentation part 200.1805762 magnetization 0.0271735 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.373695 electrons x Angstroem Tr[quadrupol] -14414.017902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004085 eV added-field ion interaction -43.276213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11004E-01 rms(broyden)= 0.11004E-01 rms(prec ) = 0.12355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1242 9.2021 9.2021 2.7653 2.7653 2.6151 2.2721 1.9268 1.9268 1.3300 0.9109 0.9109 0.9392 0.5927 0.5927 0.8021 0.7220 0.7220 0.6495 0.4475 0.4475 0.5476 0.5082 0.5082 0.0854 0.3853 0.3853 0.3500 0.3452 0.3128 0.3128 0.2954 0.1613 0.1663 0.1886 0.1929 0.2005 0.2005 0.2172 0.2677 0.2485 0.2451 0.2366 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.37197233 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402965.10517792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76182701 PAW double counting = 61869.44074240 -60248.12130084 entropy T*S EENTRO = 0.00051508 eigenvalues EBANDS = -2424.40559940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02953786 eV energy without entropy = -417.03005294 energy(sigma->0) = -417.02970955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.1965741E-01 (-0.1088893E-04) number of electron 674.0000010 magnetization 0.0117170 augmentation part 200.1837725 magnetization 0.0049997 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.379195 electrons x Angstroem Tr[quadrupol] -14414.018197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004207 eV added-field ion interaction -43.913177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92675E-02 rms(broyden)= 0.92673E-02 rms(prec ) = 0.11383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1243 9.3303 9.3303 2.7722 2.7722 2.6245 2.5071 1.9207 1.9207 1.3530 0.9171 0.9171 0.8951 0.8579 0.7736 0.7736 0.6019 0.6019 0.5868 0.5868 0.5556 0.4473 0.4473 0.4810 0.4810 0.0848 0.3867 0.3578 0.3578 0.3374 0.3159 0.3159 0.2955 0.1659 0.1613 0.1883 0.1883 0.2001 0.2026 0.2188 0.2685 0.2487 0.2448 0.2352 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.73488699 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402965.31273485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73967484 PAW double counting = 61867.26071243 -60245.93913599 entropy T*S EENTRO = 0.00052939 eigenvalues EBANDS = -2423.56061156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04919527 eV energy without entropy = -417.04972466 energy(sigma->0) = -417.04937174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8600 total energy-change (2. order) :-0.1020120E-01 (-0.6026828E-05) number of electron 674.0000010 magnetization 0.0354781 augmentation part 200.1856885 magnetization 0.0361641 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.382219 electrons x Angstroem Tr[quadrupol] -14414.024157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004274 eV added-field ion interaction -44.263390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84973E-02 rms(broyden)= 0.84972E-02 rms(prec ) = 0.10001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0650 9.5614 6.9246 2.5044 2.5044 1.8967 1.8967 1.4955 1.4955 1.2037 0.9449 0.9449 0.9446 0.7582 0.7582 0.7328 0.4962 0.4962 0.6309 0.5080 0.5080 0.4927 0.0809 0.3788 0.3788 0.3649 0.3498 0.1612 0.1657 0.3263 0.1871 0.1871 0.3008 0.2849 0.2726 0.2288 0.2589 0.2368 0.2442 0.2442 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.38460689 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402965.49804682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72824922 PAW double counting = 61866.45015389 -60245.13073366 entropy T*S EENTRO = 0.00055328 eigenvalues EBANDS = -2423.02166274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05939647 eV energy without entropy = -417.05994975 energy(sigma->0) = -417.05958090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8465 total energy-change (2. order) :-0.4445702E-02 (-0.6968540E-05) number of electron 674.0000010 magnetization -0.0043215 augmentation part 200.1860537 magnetization -0.0084476 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.383151 electrons x Angstroem Tr[quadrupol] -14414.029111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004295 eV added-field ion interaction -44.371263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76652E-02 rms(broyden)= 0.76650E-02 rms(prec ) = 0.88656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 10.3045 6.4009 2.8323 1.8796 1.8796 2.3419 1.5177 1.5177 1.2076 1.2076 0.9609 0.9609 0.7269 0.7269 0.7774 0.5051 0.5051 0.7093 0.6275 0.0751 0.5003 0.5003 0.3707 0.3707 0.4233 0.3729 0.1612 0.1657 0.3385 0.3264 0.1867 0.1867 0.3013 0.2806 0.2708 0.2543 0.2543 0.2299 0.2332 0.2385 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.27671316 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402965.66076575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72644521 PAW double counting = 61867.55055805 -60246.23517855 entropy T*S EENTRO = 0.00057020 eigenvalues EBANDS = -2422.74966799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06384218 eV energy without entropy = -417.06441238 energy(sigma->0) = -417.06403224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7708 total energy-change (2. order) :-0.1918072E-02 (-0.3428984E-05) number of electron 674.0000010 magnetization -0.0125495 augmentation part 200.1875302 magnetization -0.0093166 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.383643 electrons x Angstroem Tr[quadrupol] -14414.077678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004306 eV added-field ion interaction -43.283605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65261E-02 rms(broyden)= 0.65259E-02 rms(prec ) = 0.77164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0810 10.8079 6.1795 3.0393 1.8813 1.8813 2.2286 1.9365 1.5401 1.2318 1.2318 0.9657 0.9657 0.9178 0.7541 0.7541 0.7766 0.4984 0.4984 0.6270 0.0738 0.5096 0.5096 0.4641 0.3715 0.3715 0.1612 0.1657 0.1870 0.1870 0.3761 0.3486 0.3256 0.3256 0.3010 0.2822 0.2703 0.2535 0.2535 0.2299 0.2332 0.2389 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.36436023 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402965.41178713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72343288 PAW double counting = 61867.35367650 -60246.03388973 entropy T*S EENTRO = 0.00056609 eigenvalues EBANDS = -2424.08960257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06576025 eV energy without entropy = -417.06632633 energy(sigma->0) = -417.06594894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7470 total energy-change (2. order) :-0.7822413E-03 (-0.3099527E-05) number of electron 674.0000010 magnetization -0.0026739 augmentation part 200.1884961 magnetization 0.0025380 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.382680 electrons x Angstroem Tr[quadrupol] -14414.125446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004284 eV added-field ion interaction -42.033254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56108E-02 rms(broyden)= 0.56106E-02 rms(prec ) = 0.66780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 10.9289 6.2172 3.0714 1.8987 1.8987 2.0342 2.0342 1.4183 1.4183 1.2592 1.2592 0.9504 0.9504 0.7950 0.7352 0.7352 0.4985 0.4985 0.6546 0.6103 0.4647 0.4647 0.4740 0.0748 0.3840 0.3840 0.3690 0.3453 0.1612 0.1658 0.1861 0.1861 0.3212 0.3012 0.2837 0.2256 0.2349 0.2349 0.2709 0.2607 0.2607 0.2541 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.61473257 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402965.10358193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72437164 PAW double counting = 61867.82679259 -60246.50608411 entropy T*S EENTRO = 0.00058200 eigenvalues EBANDS = -2425.65083872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06654249 eV energy without entropy = -417.06712449 energy(sigma->0) = -417.06673649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6450 total energy-change (2. order) :-0.3274997E-03 (-0.8694929E-06) number of electron 674.0000010 magnetization 0.0130580 augmentation part 200.1885854 magnetization 0.0159154 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.381993 electrons x Angstroem Tr[quadrupol] -14414.119954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004269 eV added-field ion interaction -41.957784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51855E-02 rms(broyden)= 0.51853E-02 rms(prec ) = 0.61703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 10.9400 6.3878 3.0705 1.8652 1.8652 2.1506 1.7629 1.7629 1.5067 1.4519 1.4519 0.9662 0.9662 0.8149 0.7345 0.7345 0.7138 0.5078 0.5078 0.6283 0.5423 0.4968 0.4968 0.0782 0.3710 0.3710 0.3732 0.3528 0.1612 0.1662 0.3313 0.1817 0.1873 0.2996 0.2996 0.2688 0.2688 0.2306 0.2306 0.2242 0.2715 0.2398 0.2481 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.69021765 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402965.00347395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72598002 PAW double counting = 61868.12576831 -60246.80551563 entropy T*S EENTRO = 0.00057528 eigenvalues EBANDS = -2425.82790514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06686999 eV energy without entropy = -417.06744527 energy(sigma->0) = -417.06706175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6520 total energy-change (2. order) :-0.2741134E-03 (-0.8659392E-06) number of electron 674.0000010 magnetization 0.0184750 augmentation part 200.1887848 magnetization 0.0176718 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.381025 electrons x Angstroem Tr[quadrupol] -14414.110057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004247 eV added-field ion interaction -41.851443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47529E-02 rms(broyden)= 0.47528E-02 rms(prec ) = 0.56706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 10.2278 5.2586 3.2384 2.0068 2.0068 1.9970 1.2753 1.2753 1.4433 1.4433 1.3378 1.0531 0.6082 0.6082 0.6708 0.6708 0.6147 0.6147 0.5808 0.5100 0.0823 0.4245 0.3953 0.3610 0.3610 0.1616 0.3257 0.3257 0.1774 0.1870 0.1925 0.2040 0.3043 0.2343 0.2343 0.2782 0.2706 0.2619 0.2543 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.79658097 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402964.78486822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72753831 PAW double counting = 61868.42278794 -60247.10325320 entropy T*S EENTRO = 0.00057893 eigenvalues EBANDS = -2426.15399230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06714410 eV energy without entropy = -417.06772303 energy(sigma->0) = -417.06733708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6579 total energy-change (2. order) :-0.1348766E-03 (-0.1030825E-05) number of electron 674.0000010 magnetization 0.0051391 augmentation part 200.1894556 magnetization 0.0028169 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.379429 electrons x Angstroem Tr[quadrupol] -14414.152988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004212 eV added-field ion interaction -40.544090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42904E-02 rms(broyden)= 0.42902E-02 rms(prec ) = 0.51384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 10.3584 4.4753 4.4753 2.4918 2.4918 1.9710 1.2463 1.2463 1.3265 1.3265 1.3714 1.0458 0.6102 0.6102 0.7075 0.7075 0.6246 0.6246 0.5742 0.0818 0.4807 0.4807 0.3816 0.3601 0.3601 0.1616 0.1818 0.1818 0.1961 0.1961 0.3245 0.3245 0.2273 0.2363 0.2429 0.2557 0.2557 0.2711 0.2900 0.3022 0.3223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.10396964 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402964.34006616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72812976 PAW double counting = 61868.56146799 -60247.24151746 entropy T*S EENTRO = 0.00057590 eigenvalues EBANDS = -2427.90732213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06727898 eV energy without entropy = -417.06785488 energy(sigma->0) = -417.06747095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6458 total energy-change (2. order) :-0.3867714E-03 (-0.8205596E-06) number of electron 674.0000010 magnetization 0.0024851 augmentation part 200.1900644 magnetization 0.0022087 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.378156 electrons x Angstroem Tr[quadrupol] -14414.197657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004183 eV added-field ion interaction -39.279764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37481E-02 rms(broyden)= 0.37479E-02 rms(prec ) = 0.45241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 10.6524 4.9472 4.9472 2.8198 2.3686 2.3686 1.2471 1.2471 1.3650 1.3650 1.3266 1.0571 0.7630 0.7630 0.6230 0.6230 0.6111 0.6111 0.5929 0.5105 0.5105 0.0855 0.4520 0.3853 0.3451 0.3451 0.3467 0.1616 0.1783 0.1783 0.1898 0.1981 0.3275 0.3037 0.2913 0.2295 0.2372 0.2396 0.2708 0.2573 0.2573 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.36832289 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402963.97359784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72843633 PAW double counting = 61868.47476390 -60247.15479736 entropy T*S EENTRO = 0.00058087 eigenvalues EBANDS = -2429.53885802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06766575 eV energy without entropy = -417.06824662 energy(sigma->0) = -417.06785937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6808 total energy-change (2. order) :-0.2367898E-03 (-0.1777380E-05) number of electron 674.0000010 magnetization 0.0035467 augmentation part 200.1909473 magnetization 0.0032978 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.373370 electrons x Angstroem Tr[quadrupol] -14415.086001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004078 eV added-field ion interaction -20.958800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37086E-02 rms(broyden)= 0.37082E-02 rms(prec ) = 0.45807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 10.7511 4.6992 4.6992 4.1768 2.2945 2.2945 1.5575 1.5575 1.3059 1.3059 1.3436 1.0250 0.7689 0.7689 0.5980 0.5980 0.7062 0.6161 0.5949 0.5949 0.0537 0.5131 0.5131 0.4255 0.3664 0.3664 0.3311 0.3311 0.3381 0.1615 0.1743 0.1772 0.1897 0.1981 0.3041 0.2219 0.2758 0.2710 0.2373 0.2373 0.2511 0.2511 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.68939291 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402963.31300699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72902162 PAW double counting = 61868.50503037 -60247.18477146 entropy T*S EENTRO = 0.00059611 eigenvalues EBANDS = -2448.52164857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06790254 eV energy without entropy = -417.06849865 energy(sigma->0) = -417.06810124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5463 total energy-change (2. order) :-0.2535252E-04 (-0.5524122E-06) number of electron 674.0000010 magnetization 0.0020404 augmentation part 200.1912974 magnetization 0.0015567 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.372182 electrons x Angstroem Tr[quadrupol] -14415.465701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004052 eV added-field ion interaction -13.118988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29314E-02 rms(broyden)= 0.29312E-02 rms(prec ) = 0.35260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 10.8881 5.4982 5.4982 4.1524 2.2940 2.2940 1.3292 1.3292 1.4301 1.3214 1.3214 1.3138 1.0410 0.7917 0.7917 0.6250 0.6250 0.6537 0.5951 0.5951 0.5820 0.0450 0.5082 0.4478 0.3885 0.3710 0.3710 0.3517 0.3228 0.3228 0.1616 0.1727 0.1727 0.1893 0.1983 0.2133 0.3042 0.2371 0.2371 0.2490 0.2490 0.2748 0.2707 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.52923055 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402962.91448167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72938497 PAW double counting = 61868.57346055 -60247.25323404 entropy T*S EENTRO = 0.00059412 eigenvalues EBANDS = -2456.76036586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06792789 eV energy without entropy = -417.06852201 energy(sigma->0) = -417.06812593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6453 total energy-change (2. order) :-0.4493115E-04 (-0.8797186E-06) number of electron 674.0000010 magnetization 0.0027305 augmentation part 200.1918303 magnetization 0.0025320 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.371472 electrons x Angstroem Tr[quadrupol] -14415.612165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004037 eV added-field ion interaction -9.768973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23279E-02 rms(broyden)= 0.23275E-02 rms(prec ) = 0.29440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 10.7514 8.0778 4.2727 4.2727 2.2462 2.2462 1.9428 1.2915 1.2915 1.3166 0.9895 0.9061 0.9061 0.7848 0.7244 0.0310 0.6456 0.5860 0.5494 0.5494 0.3983 0.3983 0.4372 0.3984 0.3934 0.1621 0.3418 0.3328 0.1785 0.1739 0.2052 0.2000 0.3035 0.2910 0.2690 0.2690 0.2334 0.2393 0.2393 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.87926076 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402962.37029526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72985654 PAW double counting = 61868.68362354 -60247.36403888 entropy T*S EENTRO = 0.00058873 eigenvalues EBANDS = -2460.65445175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06797282 eV energy without entropy = -417.06856156 energy(sigma->0) = -417.06816907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5957 total energy-change (2. order) :-0.5079190E-04 (-0.8092809E-06) number of electron 674.0000010 magnetization 0.0012137 augmentation part 200.1923323 magnetization 0.0008301 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.370797 electrons x Angstroem Tr[quadrupol] -14415.649748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004022 eV added-field ion interaction -8.644902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20935E-02 rms(broyden)= 0.20931E-02 rms(prec ) = 0.28686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 11.0296 8.8088 4.7365 3.8441 2.2867 2.2867 1.9514 1.3730 1.3028 1.3028 1.0423 0.9192 0.9192 0.8502 0.7331 0.6390 0.6390 0.0298 0.6347 0.5877 0.3753 0.3753 0.4466 0.4466 0.3958 0.3663 0.3663 0.1622 0.1761 0.1761 0.3124 0.3032 0.1966 0.2083 0.2831 0.2694 0.2694 0.2327 0.2382 0.2382 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.00334704 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402961.88482426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73040173 PAW double counting = 61868.77235298 -60247.45355471 entropy T*S EENTRO = 0.00058867 eigenvalues EBANDS = -2462.26381855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06802362 eV energy without entropy = -417.06861229 energy(sigma->0) = -417.06821984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4124 total energy-change (2. order) :-0.6036460E-04 (-0.1552925E-06) number of electron 674.0000010 magnetization 0.0028757 augmentation part 200.1924749 magnetization 0.0026846 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.370398 electrons x Angstroem Tr[quadrupol] -14415.644155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004014 eV added-field ion interaction -8.635605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17376E-02 rms(broyden)= 0.17373E-02 rms(prec ) = 0.22292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 11.0736 8.7833 5.4904 3.7719 2.2299 2.2299 1.9529 1.6628 1.2555 1.2555 1.2639 0.9488 0.9488 0.8807 0.0200 0.7054 0.7054 0.6543 0.6412 0.5917 0.3780 0.3780 0.4662 0.4662 0.3964 0.3734 0.3618 0.3618 0.1618 0.1750 0.1832 0.2017 0.2017 0.3122 0.3028 0.2807 0.2697 0.2697 0.2302 0.2367 0.2367 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.01265199 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402961.73700500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73058452 PAW double counting = 61868.76536070 -60247.44672330 entropy T*S EENTRO = 0.00059258 eigenvalues EBANDS = -2462.42102896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06808398 eV energy without entropy = -417.06867656 energy(sigma->0) = -417.06828151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5573 total energy-change (2. order) :-0.1388542E-04 (-0.3716237E-06) number of electron 674.0000010 magnetization 0.0050365 augmentation part 200.1927671 magnetization 0.0044817 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.369368 electrons x Angstroem Tr[quadrupol] -14415.574047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003991 eV added-field ion interaction -9.713636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14445E-02 rms(broyden)= 0.14441E-02 rms(prec ) = 0.17462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 11.1067 8.7429 6.5957 3.6619 2.2524 2.2524 2.0449 1.6416 1.4187 1.2864 1.2864 0.9515 0.9515 0.8106 0.8106 0.7928 0.0153 0.6380 0.6380 0.6346 0.5500 0.3827 0.3827 0.4744 0.4187 0.3842 0.3614 0.3614 0.3456 0.1619 0.1751 0.3122 0.3025 0.1879 0.1995 0.2061 0.2812 0.2687 0.2687 0.2465 0.2364 0.2364 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.93464322 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402961.39396473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73097460 PAW double counting = 61868.87728177 -60247.55888387 entropy T*S EENTRO = 0.00059851 eigenvalues EBANDS = -2461.68623085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06809787 eV energy without entropy = -417.06869638 energy(sigma->0) = -417.06829737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6123 total energy-change (2. order) :-0.1495203E-04 (-0.6759496E-06) number of electron 674.0000010 magnetization 0.0039899 augmentation part 200.1932368 magnetization 0.0029505 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.367674 electrons x Angstroem Tr[quadrupol] -14415.382684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003955 eV added-field ion interaction -12.960080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11833E-02 rms(broyden)= 0.11826E-02 rms(prec ) = 0.14231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 11.1959 9.0158 6.7051 3.6202 2.3600 2.3600 2.0679 1.5155 1.5155 1.3157 1.3157 0.9808 0.9808 0.8257 0.8257 0.8448 0.0123 0.6945 0.6408 0.6408 0.4278 0.4278 0.5592 0.4755 0.4755 0.3859 0.3692 0.3588 0.3588 0.1616 0.1751 0.1868 0.2070 0.2070 0.3130 0.3026 0.2921 0.2706 0.2598 0.2598 0.2536 0.2322 0.2374 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.68823580 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402960.81561286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73156015 PAW double counting = 61868.99739948 -60247.67943072 entropy T*S EENTRO = 0.00060334 eigenvalues EBANDS = -2459.01835150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06811282 eV energy without entropy = -417.06871616 energy(sigma->0) = -417.06831393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4321 total energy-change (2. order) :-0.9182426E-05 (-0.2060345E-06) number of electron 674.0000010 magnetization 0.0039899 augmentation part 200.1932368 magnetization 0.0029505 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.366704 electrons x Angstroem Tr[quadrupol] -14415.259314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003934 eV added-field ion interaction -15.114093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.53424430 Ewald energy TEWEN = 352984.07685017 -Hartree energ DENC = -402960.50882231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73171529 PAW double counting = 61869.02001429 -60247.70229162 entropy T*S EENTRO = 0.00060630 eigenvalues EBANDS = -2457.17107173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06812200 eV energy without entropy = -417.06872830 energy(sigma->0) = -417.06832410 -------------------------------------------------------------------------------------------------------- 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 -73.7119 2 -73.7016 3 -73.7152 4 -73.7031 5 -73.7134 6 -73.7041 7 -73.7120 8 -73.7056 9 -73.7092 10 -73.7057 11 -73.7096 12 -73.7062 13 -73.7054 14 -73.6959 15 -73.7106 16 -73.7063 17 -74.2264 18 -74.2312 19 -74.2272 20 -74.2206 21 -74.2159 22 -74.2248 23 -74.2218 24 -74.2338 25 -74.2297 26 -74.2259 27 -74.2178 28 -74.2225 29 -74.2297 30 -74.2314 31 -74.2171 32 -74.2422 33 -74.2697 34 -74.2140 35 -74.2521 36 -74.2298 37 -74.2092 38 -74.2182 39 -74.2179 40 -74.2205 41 -74.2267 42 -74.2249 43 -74.2257 44 -74.2195 45 -74.2116 46 -74.2252 47 -74.2412 48 -74.2137 49 -73.8918 50 -73.6707 51 -73.7474 52 -73.6817 53 -73.7293 54 -73.7111 55 -73.7221 56 -73.7269 57 -73.6980 58 -73.7136 59 -73.7184 60 -73.7028 61 -73.7451 62 -73.7004 63 -73.7228 64 -73.7273 65 -40.8341 66 -40.7010 67 -39.8726 68 -40.0078 69 -77.5117 70 -76.2800 71 -77.2412 72 -77.1011 73 -95.2770 E-fermi : -0.0566 XC(G=0): -5.1354 alpha+bet : -5.4062 Fermi energy: -0.0566376903 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9739 1.00000 2 -21.9933 1.00000 3 -21.6470 1.00000 4 -20.8442 1.00000 5 -10.9275 1.00000 6 -9.7714 1.00000 7 -9.6595 1.00000 8 -8.7581 1.00000 9 -8.3027 1.00000 10 -7.8396 1.00000 11 -7.8266 1.00000 12 -7.8213 1.00000 13 -7.8183 1.00000 14 -7.8155 1.00000 15 -7.8126 1.00000 16 -7.6272 1.00000 17 -7.2246 1.00000 18 -7.1914 1.00000 19 -7.1447 1.00000 20 -7.1345 1.00000 21 -6.9009 1.00000 22 -6.8929 1.00000 23 -6.8885 1.00000 24 -6.7821 1.00000 25 -6.7494 1.00000 26 -6.7477 1.00000 27 -6.7452 1.00000 28 -6.7392 1.00000 29 -6.7321 1.00000 30 -6.7282 1.00000 31 -6.7245 1.00000 32 -6.7230 1.00000 33 -6.6022 1.00000 34 -6.2857 1.00000 35 -6.2839 1.00000 36 -6.2807 1.00000 37 -5.9987 1.00000 38 -5.9905 1.00000 39 -5.9867 1.00000 40 -5.9835 1.00000 41 -5.9827 1.00000 42 -5.9801 1.00000 43 -5.9778 1.00000 44 -5.9767 1.00000 45 -5.9734 1.00000 46 -5.9720 1.00000 47 -5.9709 1.00000 48 -5.9675 1.00000 49 -5.9669 1.00000 50 -5.9653 1.00000 51 -5.9637 1.00000 52 -5.8870 1.00000 53 -5.8799 1.00000 54 -5.8754 1.00000 55 -5.8248 1.00000 56 -5.8190 1.00000 57 -5.8144 1.00000 58 -5.8134 1.00000 59 -5.8124 1.00000 60 -5.8092 1.00000 61 -5.6471 1.00000 62 -5.6347 1.00000 63 -5.6237 1.00000 64 -5.6225 1.00000 65 -5.6189 1.00000 66 -5.6152 1.00000 67 -5.5021 1.00000 68 -5.4983 1.00000 69 -5.4963 1.00000 70 -5.4937 1.00000 71 -5.4907 1.00000 72 -5.4876 1.00000 73 -5.1801 1.00000 74 -5.1756 1.00000 75 -5.1489 1.00000 76 -5.1458 1.00000 77 -5.1448 1.00000 78 -5.1423 1.00000 79 -5.1053 1.00000 80 -5.0937 1.00000 81 -5.0533 1.00000 82 -5.0501 1.00000 83 -5.0113 1.00000 84 -4.9860 1.00000 85 -4.9848 1.00000 86 -4.9796 1.00000 87 -4.9761 1.00000 88 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-.284E+01 -.176E-02 -.333E-02 -.174E-01 ----------------------------------------------------------------------------------------------- -.446E+02 0.438E+01 -.123E+02 -.568E-13 0.568E-12 -.148E-10 0.446E+02 -.440E+01 0.105E+02 -.328E-02 0.239E-01 0.180E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01308 6.37104 0.02070 0.001417 0.000662 -0.015397 9.62822 8.77036 0.01445 0.001886 0.000610 -0.014783 8.24416 6.37166 0.02303 0.001537 -0.000739 -0.024954 6.85666 8.77122 0.01900 -0.000438 0.004097 -0.017456 12.40087 3.96843 0.02293 -0.003351 0.002375 -0.015200 11.01588 1.56859 0.02552 0.001353 -0.001254 -0.011631 9.62945 3.96996 0.02094 0.002112 -0.002766 -0.015579 2.70071 1.57153 0.02209 0.004806 -0.002250 0.000135 15.17182 8.77120 0.02286 -0.005361 -0.000280 -0.022941 13.78378 6.37054 0.02003 -0.002379 0.000668 -0.023025 12.39946 8.76981 0.01949 -0.000728 -0.001741 -0.016424 5.47130 6.37132 0.02126 -0.006403 0.000257 -0.034776 8.24324 1.56742 0.02326 -0.001959 -0.005748 -0.013114 6.85765 3.96884 0.02068 0.000127 -0.004142 -0.026624 5.46953 1.56822 0.02464 0.002472 0.000575 -0.002737 4.08415 3.96830 0.02304 0.000782 -0.002563 -0.010266 12.39908 7.16682 2.31418 0.003976 0.000159 -0.000001 11.01467 4.76710 2.31466 0.013919 -0.002035 -0.009908 9.63002 7.16850 2.31730 0.006800 0.002969 -0.015179 13.78832 4.76576 2.31723 0.001479 0.001719 -0.007347 11.01473 9.56777 2.31495 0.003766 -0.002746 0.002561 4.09208 2.37129 2.32918 0.012642 0.005057 0.015790 8.24615 9.57042 2.30980 0.007137 0.010570 -0.004579 12.40973 2.36984 2.32331 0.013014 0.001616 -0.001468 8.24410 4.76572 2.31398 0.001474 -0.002201 -0.029805 6.85878 7.16738 2.31200 -0.007120 0.004320 -0.036254 5.47257 4.76576 2.31183 0.002720 -0.000821 -0.013526 15.17090 7.16532 2.31075 -0.001111 -0.000012 -0.016214 9.62987 2.36742 2.31656 0.003851 -0.008090 -0.011866 13.78472 9.56950 2.31800 0.000451 -0.004363 0.000950 6.85558 2.36838 2.31797 -0.000087 0.001596 0.003362 16.55942 9.56886 2.31748 0.001082 0.005593 -0.007555 5.47750 3.16692 4.58609 0.004349 0.010053 0.023558 4.08474 5.56451 4.56085 -0.002493 0.003033 -0.013202 2.70866 3.16467 4.59247 0.014034 0.007315 0.008691 12.39496 5.55981 4.56820 0.017137 0.001338 0.008854 6.85774 0.76445 4.57884 -0.006698 -0.002328 0.008604 11.01562 7.96415 4.57248 0.000859 0.004311 0.012671 4.08533 0.76040 4.57459 0.009369 0.020050 0.020935 13.78776 7.97059 4.56563 0.003989 0.003158 0.006034 9.63059 5.55877 4.57441 0.025663 0.011594 -0.045246 8.25047 3.15498 4.56666 0.006123 0.007337 -0.023871 6.86653 5.56772 4.55551 -0.002189 0.014709 -0.046121 11.02064 3.15715 4.56968 0.028385 -0.016255 -0.012943 8.24203 7.97141 4.56472 0.002477 0.045492 -0.040529 1.31642 0.76579 4.57462 0.010976 0.015326 0.017279 5.47132 7.97550 4.56129 0.002787 0.017569 -0.024618 9.63123 0.76566 4.57743 0.005508 -0.000582 0.004902 6.85703 3.95379 6.82040 -0.009537 0.035317 -0.044048 5.46562 1.54061 6.87901 0.002652 0.023212 0.009467 4.06346 3.97237 6.87907 0.001207 0.034637 0.027707 8.24814 1.54836 6.88626 -0.005995 0.021225 -0.044422 5.48074 6.39262 6.81195 0.002339 0.027174 -0.056913 15.17005 8.76527 6.87865 0.005319 0.009391 -0.009753 13.76750 6.37513 6.84292 0.018360 0.010176 -0.003367 12.39781 8.76046 6.87566 0.011065 0.007354 0.006595 2.69757 1.55058 6.87974 0.001600 0.022821 0.017325 12.39241 3.95840 6.87848 0.018619 0.011135 -0.005800 11.01652 1.55524 6.87838 0.009488 0.008181 0.006094 9.65428 3.95385 6.86226 0.024958 0.020369 -0.103347 9.63094 8.75989 6.87616 0.013933 0.039206 0.000413 8.27127 6.38850 6.85305 0.002651 0.032722 -0.109257 6.86324 8.76680 6.87567 -0.002522 0.024458 -0.013544 11.01406 6.35859 6.87858 0.028140 0.026530 -0.007316 8.08059 3.73273 9.24185 -0.171815 0.363296 -0.350595 7.97886 5.27867 9.01944 0.004574 0.122430 -0.162232 5.53216 4.68567 9.40969 0.282303 -0.053520 -0.013062 4.61533 5.92248 9.36268 -0.138728 0.046654 -0.067247 7.42440 4.46887 9.13688 -0.075320 -0.837747 -0.074641 4.60212 4.94876 9.28336 -0.370419 -0.177266 0.266442 8.79905 3.98301 11.27124 0.857384 0.514665 0.164693 6.57614 5.20771 11.64980 0.724186 0.101138 0.189203 7.41752 4.02323 11.66995 -1.414585 -0.576767 0.868418 ----------------------------------------------------------------------------------- total drift: 0.000789 -0.001205 0.010054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7911430709 eV energy without entropy= -454.7917493694 energy(sigma->0) = -454.79134517 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.792 17 0.366 0.273 7.197 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.365 0.274 7.199 7.838 28 0.365 0.274 7.198 7.837 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.199 7.837 32 0.366 0.274 7.195 7.835 33 0.367 0.277 7.189 7.833 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.192 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.366 0.273 7.198 7.838 42 0.367 0.275 7.198 7.839 43 0.367 0.276 7.200 7.842 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.201 7.840 46 0.366 0.274 7.197 7.837 47 0.367 0.275 7.196 7.838 48 0.366 0.273 7.199 7.838 49 0.361 0.228 7.204 7.794 50 0.374 0.212 7.209 7.795 51 0.358 0.212 7.205 7.775 52 0.375 0.214 7.208 7.797 53 0.374 0.218 7.220 7.811 54 0.375 0.215 7.202 7.793 55 0.377 0.216 7.208 7.801 56 0.376 0.216 7.200 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.214 7.809 61 0.377 0.218 7.198 7.794 62 0.381 0.220 7.219 7.819 63 0.376 0.216 7.201 7.794 64 0.377 0.217 7.201 7.795 65 1.146 0.621 0.348 2.114 66 1.148 0.634 0.348 2.130 67 1.178 0.671 0.358 2.207 68 1.175 0.631 0.352 2.158 69 0.148 0.641 0.000 0.789 70 0.148 0.639 0.000 0.787 71 0.155 0.625 0.000 0.780 72 0.156 0.622 0.000 0.777 73 0.522 0.695 0.116 1.333 -------------------------------------------------- tot 29.47 21.42 462.38 513.27 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): 7486.069 User time (sec): 5912.279 System time (sec): 1573.790 Elapsed time (sec): 7502.452 Maximum memory used (kb): 214276. Average memory used (kb): N/A Minor page faults: 279369 Major page faults: 7 Voluntary context switches: 3624