vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:49:01 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 18 2.80 19 2.80 2 0.412 0.913 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.912 0.164 0.001- 4 2.77 5 2.77 8 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 1 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80 29 2.80 8 0.162 0.164 0.001- 5 2.77 16 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.80 17 2.80 20 2.80 11 0.662 0.914 0.001- 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.414 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 25 2.80 27 2.80 31 2.80 15 0.412 0.163 0.001- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.80 22 2.80 17 0.745 0.747 0.080- 40 2.76 38 2.77 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.497 0.080- 36 2.76 17 2.77 29 2.77 44 2.77 41 2.77 24 2.77 19 2.77 25 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 38 2.76 45 2.76 17 2.77 21 2.77 26 2.77 23 2.77 25 2.77 18 2.77 41 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 31 2.77 37 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.77 33 2.77 24 2.77 20 2.77 35 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.997 0.080- 39 2.77 21 2.77 24 2.77 46 2.77 32 2.77 19 2.77 45 2.77 22 2.77 26 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.75 41 2.77 26 2.77 42 2.77 27 2.77 31 2.77 29 2.77 19 2.77 18 2.77 14 2.80 3 2.80 7 2.80 26 0.246 0.747 0.080- 43 2.76 47 2.76 45 2.76 25 2.77 19 2.77 32 2.77 27 2.77 28 2.77 23 2.78 3 2.80 12 2.80 4 2.80 27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 33 2.78 14 2.80 16 2.80 12 2.80 28 0.996 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77 30 2.78 12 2.79 10 2.80 9 2.80 29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 48 2.77 25 2.77 30 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 17 2.77 31 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 25 2.77 37 2.77 21 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 29 2.77 30 2.77 28 2.77 24 2.78 9 2.80 6 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.75 35 2.76 22 2.77 31 2.77 37 2.77 34 2.77 43 2.77 42 2.77 27 2.78 39 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.77 53 2.78 47 2.78 36 2.78 43 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.77 39 2.77 22 2.77 36 2.77 51 2.78 46 2.78 24 2.78 44 2.78 20 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 44 2.77 41 2.77 17 2.77 38 2.77 35 2.77 55 2.78 34 2.78 40 2.78 64 2.80 58 2.81 37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 48 2.77 31 2.77 33 2.77 21 2.77 39 2.77 38 2.77 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.77 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 21 2.77 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.77 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 42 2.77 18 2.77 44 2.77 19 2.77 38 2.78 45 2.78 64 2.79 62 2.79 60 2.80 42 0.580 0.329 0.157- 29 2.76 48 2.76 49 2.76 31 2.76 37 2.77 44 2.77 25 2.77 41 2.77 33 2.77 43 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.75 41 2.76 26 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78 49 2.78 34 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77 35 2.78 60 2.79 58 2.79 59 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77 41 2.78 63 2.80 61 2.80 62 2.80 46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 47 2.77 23 2.77 39 2.77 45 2.77 48 2.77 35 2.78 57 2.80 59 2.80 63 2.80 47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.77 46 2.77 48 2.77 45 2.77 40 2.77 34 2.78 43 2.78 63 2.81 54 2.81 48 0.829 0.080 0.158- 42 2.76 44 2.77 47 2.77 30 2.77 40 2.77 37 2.77 32 2.77 29 2.77 46 2.77 59 2.79 54 2.80 52 2.80 49 0.414 0.411 0.235- 65 2.70 33 2.75 42 2.76 52 2.77 43 2.78 50 2.78 60 2.79 51 2.79 62 2.80 53 2.80 50 0.413 0.161 0.236- 56 2.76 61 2.76 57 2.77 49 2.78 52 2.78 37 2.79 39 2.79 51 2.80 33 2.80 51 0.161 0.414 0.237- 58 2.77 55 2.77 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 34 2.81 33 2.81 52 0.663 0.162 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.665 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.78 51 2.80 49 2.80 55 2.80 54 0.912 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.81 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.79 53 2.80 56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.163 0.161 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.80 39 2.80 58 0.912 0.412 0.237- 60 2.74 51 2.77 64 2.77 59 2.77 55 2.78 57 2.78 35 2.79 44 2.79 36 2.81 59 0.913 0.162 0.237- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.664 0.412 0.237- 58 2.74 59 2.76 64 2.76 52 2.78 49 2.79 62 2.79 44 2.79 41 2.80 42 2.81 61 0.413 0.912 0.236- 62 2.74 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.414 0.664 0.237- 66 2.46 61 2.74 64 2.75 63 2.77 53 2.78 60 2.79 41 2.79 49 2.80 45 2.80 43 2.82 63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.80 46 2.80 47 2.81 64 0.662 0.662 0.237- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.81 65 0.532 0.386 0.318- 69 1.02 66 1.59 49 2.70 66 0.445 0.550 0.312- 69 1.05 65 1.59 62 2.46 67 0.256 0.485 0.324- 70 0.98 68 1.56 68 0.108 0.615 0.322- 70 0.98 67 1.56 53 2.74 69 0.431 0.464 0.316- 65 1.02 66 1.05 70 0.159 0.513 0.318- 67 0.98 68 0.98 71 0.584 0.421 0.388- 72 0.321 0.546 0.399- 73 0.458 0.420 0.401- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661762290 0.663665540 0.000668460 0.411931320 0.913476510 0.000501120 0.411954490 0.663666660 0.000755880 0.161900880 0.913607740 0.000595160 0.912062670 0.413400420 0.000746380 0.912015960 0.163518340 0.000746900 0.661960820 0.413569530 0.000636870 0.161831940 0.163763030 0.000690580 0.911895990 0.913627350 0.000748050 0.911756650 0.663605000 0.000692840 0.661883480 0.913503210 0.000638790 0.161935240 0.663626240 0.000754600 0.662041000 0.163416460 0.000708920 0.411997010 0.413511830 0.000732070 0.411896640 0.163470620 0.000762770 0.161899240 0.413473880 0.000717410 0.745361680 0.746532280 0.079680210 0.745474700 0.496605570 0.079654190 0.495388590 0.746702920 0.079825110 0.995741750 0.496491640 0.079845610 0.495323700 0.996646080 0.079681100 0.245510470 0.247128990 0.080059020 0.245441910 0.996914960 0.079501170 0.995999140 0.247098190 0.080022250 0.495297560 0.496662270 0.079744020 0.245552200 0.746544850 0.079745610 0.245415990 0.496562450 0.079733580 0.995520740 0.746285310 0.079650680 0.745421260 0.246749670 0.079753790 0.745242070 0.996765210 0.079775040 0.494962760 0.246890400 0.079784340 0.995575940 0.996538240 0.079782310 0.329103610 0.329820930 0.157798810 0.078857350 0.579701880 0.157207590 0.079812030 0.329804820 0.158201190 0.828652530 0.579165660 0.157271200 0.579070720 0.079786390 0.157562060 0.578997670 0.829545720 0.157381130 0.329087750 0.079230810 0.157408790 0.828748860 0.830133620 0.157179510 0.579053470 0.579074810 0.157615810 0.579718510 0.328871990 0.157291950 0.329684340 0.579634600 0.157171690 0.829351820 0.329208120 0.157374250 0.328759810 0.829706180 0.157340140 0.078871530 0.079756300 0.157371620 0.078586930 0.830274880 0.157177270 0.828814430 0.079860140 0.157557430 0.413500660 0.411223220 0.234907230 0.413118770 0.160727730 0.236494420 0.160505370 0.413771780 0.236772520 0.663442340 0.161532460 0.237115780 0.162208130 0.665421220 0.234706100 0.911988010 0.912900880 0.236572800 0.910124010 0.663827540 0.235448130 0.662290480 0.912474800 0.236430790 0.162879390 0.161249920 0.236526960 0.911675890 0.412213920 0.236541720 0.912670060 0.162058930 0.236500010 0.664340980 0.411883600 0.236535110 0.412792480 0.911753660 0.236449960 0.413606970 0.663837750 0.236712350 0.162999710 0.912634770 0.236463060 0.662216950 0.662045340 0.236539940 0.531948870 0.385917770 0.318349590 0.444637070 0.550303050 0.311884300 0.256383510 0.484605240 0.323914430 0.107698180 0.614604380 0.322342280 0.431079120 0.463622040 0.315696920 0.158592030 0.513074250 0.318070800 0.583577080 0.421092460 0.388395890 0.320988430 0.546363190 0.399230980 0.457772200 0.419581320 0.400934050 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) 0.66176229 0.66366554 0.00066846 0.41193132 0.91347651 0.00050112 0.41195449 0.66366666 0.00075588 0.16190088 0.91360774 0.00059516 0.91206267 0.41340042 0.00074638 0.91201596 0.16351834 0.00074690 0.66196082 0.41356953 0.00063687 0.16183194 0.16376303 0.00069058 0.91189599 0.91362735 0.00074805 0.91175665 0.66360500 0.00069284 0.66188348 0.91350321 0.00063879 0.16193524 0.66362624 0.00075460 0.66204100 0.16341646 0.00070892 0.41199701 0.41351183 0.00073207 0.41189664 0.16347062 0.00076277 0.16189924 0.41347388 0.00071741 0.74536168 0.74653228 0.07968021 0.74547470 0.49660557 0.07965419 0.49538859 0.74670292 0.07982511 0.99574175 0.49649164 0.07984561 0.49532370 0.99664608 0.07968110 0.24551047 0.24712899 0.08005902 0.24544191 0.99691496 0.07950117 0.99599914 0.24709819 0.08002225 0.49529756 0.49666227 0.07974402 0.24555220 0.74654485 0.07974561 0.24541599 0.49656245 0.07973358 0.99552074 0.74628531 0.07965068 0.74542126 0.24674967 0.07975379 0.74524207 0.99676521 0.07977504 0.49496276 0.24689040 0.07978434 0.99557594 0.99653824 0.07978231 0.32910361 0.32982093 0.15779881 0.07885735 0.57970188 0.15720759 0.07981203 0.32980482 0.15820119 0.82865253 0.57916566 0.15727120 0.57907072 0.07978639 0.15756206 0.57899767 0.82954572 0.15738113 0.32908775 0.07923081 0.15740879 0.82874886 0.83013362 0.15717951 0.57905347 0.57907481 0.15761581 0.57971851 0.32887199 0.15729195 0.32968434 0.57963460 0.15717169 0.82935182 0.32920812 0.15737425 0.32875981 0.82970618 0.15734014 0.07887153 0.07975630 0.15737162 0.07858693 0.83027488 0.15717727 0.82881443 0.07986014 0.15755743 0.41350066 0.41122322 0.23490723 0.41311877 0.16072773 0.23649442 0.16050537 0.41377178 0.23677252 0.66344234 0.16153246 0.23711578 0.16220813 0.66542122 0.23470610 0.91198801 0.91290088 0.23657280 0.91012401 0.66382754 0.23544813 0.66229048 0.91247480 0.23643079 0.16287939 0.16124992 0.23652696 0.91167589 0.41221392 0.23654172 0.91267006 0.16205893 0.23650001 0.66434098 0.41188360 0.23653511 0.41279248 0.91175366 0.23644996 0.41360697 0.66383775 0.23671235 0.16299971 0.91263477 0.23646306 0.66221695 0.66204534 0.23653994 0.53194887 0.38591777 0.31834959 0.44463707 0.55030305 0.31188430 0.25638351 0.48460524 0.32391443 0.10769818 0.61460438 0.32234228 0.43107912 0.46362204 0.31569692 0.15859203 0.51307425 0.31807080 0.58357708 0.42109246 0.38839589 0.32098843 0.54636319 0.39923098 0.45777220 0.41958132 0.40093405 position of ions in cartesian coordinates (Angst): 11.01588818 6.37220895 0.01942037 9.63085185 8.77077811 0.01455874 8.24630048 6.37221970 0.02196014 6.85951702 8.77203812 0.01729083 12.40361126 3.96927925 0.02168414 11.01788472 1.57002732 0.02169925 9.63169469 3.97090296 0.01850261 2.70202649 1.57237672 0.02006301 15.17474596 8.77222640 0.02173266 13.78721487 6.37162767 0.02012867 12.40219428 8.77103447 0.01855839 5.47413817 6.37183161 0.02192295 8.24587276 1.56904912 0.02059584 6.86005125 3.97034895 0.02126840 5.47284767 1.56956913 0.02216031 4.08703209 3.96998458 0.02084249 12.40211378 7.16785698 2.31490225 11.01791075 4.76817654 2.31414630 9.63163324 7.16949539 2.31911194 13.79196476 4.76708263 2.31970751 11.01646107 9.56933377 2.31492810 4.09189690 2.37281803 2.32590759 8.24753736 9.57191544 2.30970070 12.41231845 2.37252231 2.32483933 8.24453631 4.76872094 2.31675608 6.86084610 7.16797767 2.31680227 5.47357117 4.76776252 2.31645277 15.17423301 7.16548569 2.31404433 9.63225473 2.36917598 2.31703992 13.78794126 9.57047761 2.31765729 6.85622670 2.37052720 2.31792747 16.56210946 9.56829834 2.31786850 5.47708421 3.16678772 4.58443595 4.08783153 5.56602879 4.56725959 2.71312427 3.16663304 4.59612606 12.39776265 5.56088026 4.56910761 6.86239056 0.76607194 4.57755780 11.01783356 7.96491356 4.57230134 4.08777472 0.76073752 4.57310493 13.79005884 7.97055830 4.56644380 9.62997940 5.56000796 4.57911936 8.25036596 3.15767644 4.56971045 6.86835214 5.56538280 4.56621661 11.01988864 3.16090380 4.57210146 8.24436111 7.96645422 4.57111048 1.31656572 0.76578303 4.57202505 5.47387215 7.97191462 4.56637872 9.63168274 0.76678005 4.57742328 6.86403527 3.94837478 6.82462150 5.47119223 1.54323318 6.87073320 4.07322979 3.97284487 6.87881267 8.25096541 1.55095982 6.88878520 5.48711405 6.38906617 6.81877819 15.17173903 8.76525117 6.87301032 13.77034759 6.37376439 6.84033595 12.40100571 8.76116015 6.86888459 2.69970816 1.54824700 6.87167856 12.39274576 3.95788702 6.87210737 11.01704650 1.55601474 6.87089560 9.64873742 3.95471544 6.87191534 9.63084892 8.75423610 6.86944153 8.26556978 6.37386243 6.87706459 6.86630602 8.76269611 6.86982211 11.01194746 6.35665254 6.87205566 8.03697917 3.70540358 9.24882327 7.98022351 5.28375485 9.06099101 5.52888277 4.65295493 9.41049529 4.60106715 5.90114642 9.36482055 7.34939610 4.45148397 9.17175681 4.60249500 4.92630117 9.24072375 8.80436504 4.04313465 11.28383720 6.58750308 5.24592614 11.59862269 7.40120208 4.02862538 11.64810098 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4648 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225055E+04 (-0.2538365E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14418.194409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741209 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403549.31621132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64074737 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00043765 eigenvalues EBANDS = 2472.31252821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.05522769 eV energy without entropy = 4225.05566534 energy(sigma->0) = 4225.05537357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4329461E+04 (-0.3922373E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14418.194409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741209 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403549.31621132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64074737 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00456768 eigenvalues EBANDS = -1857.15307156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.40536676 eV energy without entropy = -104.40993443 energy(sigma->0) = -104.40688931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3222959E+03 (-0.3011494E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14418.194409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741209 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403549.31621132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64074737 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00963091 eigenvalues EBANDS = -2179.45406360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.70129555 eV energy without entropy = -426.71092647 energy(sigma->0) = -426.70450586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8545484E+01 (-0.8445084E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14418.194409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741209 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403549.31621132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64074737 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01216659 eigenvalues EBANDS = -2188.00208309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24677937 eV energy without entropy = -435.25894596 energy(sigma->0) = -435.25083490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2947388E+00 (-0.2940107E+00) number of electron 674.0000011 magnetization 69.8806925 augmentation part 188.3459397 magnetization 53.5652574 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14418.194409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99402E+01 rms(broyden)= 0.99398E+01 rms(prec ) = 0.10015E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741209 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403549.31621132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64074737 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01233598 eigenvalues EBANDS = -2188.29699127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.54151816 eV energy without entropy = -435.55385414 energy(sigma->0) = -435.54563015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.4717833E+02 (-0.1101572E+02) number of electron 674.0000012 magnetization 67.0921142 augmentation part 199.3213699 magnetization 50.3429904 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.755106 electrons x Angstroem Tr[quadrupol] -14404.761014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016681 eV added-field ion interaction 8.601454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72073E+01 rms(broyden)= 0.72067E+01 rms(prec ) = 0.76877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.23704378 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -402709.06622318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61502863 PAW double counting = 52062.04398009 -50353.91693478 entropy T*S EENTRO = 0.01870293 eigenvalues EBANDS = -2904.20404957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.36318681 eV energy without entropy = -388.38188975 energy(sigma->0) = -388.36942113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.3779602E+03 (-0.3973953E+02) number of electron 674.0000011 magnetization 65.5241548 augmentation part 182.5262706 magnetization 47.4201596 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.173984 electrons x Angstroem Tr[quadrupol] -14423.377047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.115139 eV added-field ion interaction -125.590517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14482E+02 rms(broyden)= 0.14482E+02 rms(prec ) = 0.19320E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6158 1.0762 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1226.94661530 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403538.55281276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.78378141 PAW double counting = 56058.85502128 -54384.46150312 entropy T*S EENTRO = -0.00309265 eigenvalues EBANDS = -2275.80063627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -766.32336154 eV energy without entropy = -766.32026889 energy(sigma->0) = -766.32233065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10040 total energy-change (2. order) : 0.2711368E+03 (-0.1086129E+02) number of electron 674.0000012 magnetization 62.7313857 augmentation part 196.1567619 magnetization 50.4761113 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.211012 electrons x Angstroem Tr[quadrupol] -14422.520169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.143015 eV added-field ion interaction 64.766574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90276E+01 rms(broyden)= 0.90272E+01 rms(prec ) = 0.10227E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 1.4103 0.3326 0.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.27583040 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403293.66919919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.93448299 PAW double counting = 58027.76457014 -56377.80833512 entropy T*S EENTRO = -0.02306441 eigenvalues EBANDS = -2416.57011693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.18656683 eV energy without entropy = -495.16350243 energy(sigma->0) = -495.17887870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.8201649E+02 (-0.6758737E+01) number of electron 674.0000012 magnetization 60.2354501 augmentation part 200.5037003 magnetization 49.3387407 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.412455 electrons x Angstroem Tr[quadrupol] -14401.967968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004977 eV added-field ion interaction -8.390106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55843E+01 rms(broyden)= 0.55840E+01 rms(prec ) = 0.74082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 1.7134 0.6255 0.3840 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25718857 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -402677.08363910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79808783 PAW double counting = 60736.06349131 -59115.26085640 entropy T*S EENTRO = -0.01779067 eigenvalues EBANDS = -2853.83582079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.17007398 eV energy without entropy = -413.15228330 energy(sigma->0) = -413.16414375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) : 0.3311321E+02 (-0.3851351E+01) number of electron 674.0000012 magnetization 58.3334520 augmentation part 200.2151550 magnetization 43.0794501 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.763805 electrons x Angstroem Tr[quadrupol] -14423.291124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.091012 eV added-field ion interaction -46.404140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34807E+01 rms(broyden)= 0.34803E+01 rms(prec ) = 0.48008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.8819 0.5759 0.5759 0.3845 0.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.15711903 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403212.25107559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85268004 PAW double counting = 61180.30313386 -59552.89014752 entropy T*S EENTRO = 0.01696120 eigenvalues EBANDS = -2257.15480332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.05686702 eV energy without entropy = -380.07382822 energy(sigma->0) = -380.06252075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10393 total energy-change (2. order) :-0.1244558E+02 (-0.2231028E+01) number of electron 674.0000012 magnetization 56.6255235 augmentation part 200.2103704 magnetization 40.9194014 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.193354 electrons x Angstroem Tr[quadrupol] -14430.907911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001094 eV added-field ion interaction 6.817638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47489E+01 rms(broyden)= 0.47483E+01 rms(prec ) = 0.62751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6859 2.1701 0.7122 0.4394 0.4394 0.1274 0.2271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46881502 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403351.01742216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51998244 PAW double counting = 61715.43962196 -60090.98363557 entropy T*S EENTRO = -0.01894913 eigenvalues EBANDS = -2180.82012512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.50244728 eV energy without entropy = -392.48349815 energy(sigma->0) = -392.49613090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9917 total energy-change (2. order) : 0.1670863E+02 (-0.6644400E+00) number of electron 674.0000012 magnetization 55.8963968 augmentation part 200.5041003 magnetization 40.5677582 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.350865 electrons x Angstroem Tr[quadrupol] -14425.427178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003601 eV added-field ion interaction 12.371479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28946E+01 rms(broyden)= 0.28945E+01 rms(prec ) = 0.36236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6486 1.9905 0.6767 0.6767 0.4061 0.4061 0.1269 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.02014852 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403242.87350683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70338206 PAW double counting = 62437.28083377 -60821.37035174 entropy T*S EENTRO = -0.00234653 eigenvalues EBANDS = -2268.46124148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.79381695 eV energy without entropy = -375.79147042 energy(sigma->0) = -375.79303477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.1786296E+01 (-0.3235855E+00) number of electron 674.0000012 magnetization 55.0973840 augmentation part 201.0675819 magnetization 39.1614700 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.444483 electrons x Angstroem Tr[quadrupol] -14420.534342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005780 eV added-field ion interaction 11.693952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23417E+01 rms(broyden)= 0.23416E+01 rms(prec ) = 0.30386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6097 2.0426 0.5750 0.5750 0.5557 0.3832 0.3832 0.1271 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.34044328 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403121.93360215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34965727 PAW double counting = 62032.62922973 -60413.02764120 entropy T*S EENTRO = 0.00088440 eigenvalues EBANDS = -2390.27575794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.00752131 eV energy without entropy = -374.00840570 energy(sigma->0) = -374.00781611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) : 0.3725558E+00 (-0.1488154E+00) number of electron 674.0000012 magnetization 53.6691320 augmentation part 201.0558304 magnetization 37.8849655 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.410824 electrons x Angstroem Tr[quadrupol] -14417.695399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004938 eV added-field ion interaction 14.485624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14493E+01 rms(broyden)= 0.14492E+01 rms(prec ) = 0.16506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6048 2.1044 0.6988 0.6988 0.6076 0.3716 0.3716 0.1270 0.2537 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.13295753 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403061.59042602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.85662980 PAW double counting = 62118.50206071 -60499.63840271 entropy T*S EENTRO = -0.01195614 eigenvalues EBANDS = -2449.79509393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.63496547 eV energy without entropy = -373.62300933 energy(sigma->0) = -373.63098009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.3748661E+01 (-0.1174859E+00) number of electron 674.0000012 magnetization 51.3827597 augmentation part 201.0850425 magnetization 35.7025832 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.383226 electrons x Angstroem Tr[quadrupol] -14414.473472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004296 eV added-field ion interaction 11.225738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13581E+01 rms(broyden)= 0.13580E+01 rms(prec ) = 0.15707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6268 2.0527 0.7785 0.7785 0.6617 0.6617 0.3809 0.3809 0.1270 0.2385 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87371219 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403014.35202566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.59593634 PAW double counting = 62337.25035613 -60720.33379907 entropy T*S EENTRO = -0.00901691 eigenvalues EBANDS = -2492.31805482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.38362650 eV energy without entropy = -377.37460959 energy(sigma->0) = -377.38062087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.5726116E+01 (-0.1521960E+00) number of electron 674.0000012 magnetization 49.2920145 augmentation part 200.6739688 magnetization 33.8371147 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.258433 electrons x Angstroem Tr[quadrupol] -14415.652226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001954 eV added-field ion interaction 5.257022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14281E+01 rms(broyden)= 0.14281E+01 rms(prec ) = 0.17472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 1.8975 1.0863 1.0863 0.7017 0.7017 0.4285 0.3608 0.3608 0.1270 0.2553 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90733862 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403070.91842820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.43468986 PAW double counting = 62284.74867517 -60665.53267136 entropy T*S EENTRO = -0.01018353 eigenvalues EBANDS = -2434.64842823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10974240 eV energy without entropy = -383.09955886 energy(sigma->0) = -383.10634788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10829 total energy-change (2. order) :-0.3171625E+01 (-0.1409965E+00) number of electron 674.0000012 magnetization 46.5658619 augmentation part 200.3023189 magnetization 31.1592804 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.129580 electrons x Angstroem Tr[quadrupol] -14417.938181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction 2.249294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10534E+01 rms(broyden)= 0.10534E+01 rms(prec ) = 0.12766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6851 1.8474 1.8474 0.9536 0.6906 0.6906 0.6597 0.3619 0.3619 0.1270 0.2631 0.2304 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90107366 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403140.71202139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19643520 PAW double counting = 62192.11452652 -60570.63122406 entropy T*S EENTRO = -0.00486014 eigenvalues EBANDS = -2365.05456220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.28136713 eV energy without entropy = -386.27650699 energy(sigma->0) = -386.27974708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10951 total energy-change (2. order) :-0.4108972E+01 (-0.1242364E+00) number of electron 674.0000012 magnetization 44.3925916 augmentation part 200.1237870 magnetization 29.5740996 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.055701 electrons x Angstroem Tr[quadrupol] -14419.620052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 0.800685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75128E+00 rms(broyden)= 0.75125E+00 rms(prec ) = 0.88331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 1.9754 1.9754 1.0351 0.6688 0.6688 0.6711 0.3761 0.3761 0.4077 0.1270 0.2481 0.2377 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45286487 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403184.73585971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.21349986 PAW double counting = 62168.26177200 -60546.13164854 entropy T*S EENTRO = -0.00315740 eigenvalues EBANDS = -2321.35707510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.39033874 eV energy without entropy = -390.38718134 energy(sigma->0) = -390.38928628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) :-0.3016842E+01 (-0.6341083E-01) number of electron 674.0000012 magnetization 41.0064251 augmentation part 200.2175443 magnetization 26.8664965 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.061195 electrons x Angstroem Tr[quadrupol] -14419.310768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 2.705480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74228E+00 rms(broyden)= 0.74227E+00 rms(prec ) = 0.91335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 2.3112 2.0262 0.9265 0.9265 0.7236 0.7236 0.6543 0.3706 0.3706 0.1270 0.3270 0.2556 0.2262 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35764110 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403172.62982687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.00148072 PAW double counting = 62170.68982025 -60549.16488110 entropy T*S EENTRO = -0.00829978 eigenvalues EBANDS = -2335.56238077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.40718117 eV energy without entropy = -393.39888139 energy(sigma->0) = -393.40441458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11709 total energy-change (2. order) :-0.4208057E+01 (-0.1528251E+00) number of electron 674.0000012 magnetization 39.0184839 augmentation part 200.3983504 magnetization 26.3547226 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.123502 electrons x Angstroem Tr[quadrupol] -14418.551100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000446 eV added-field ion interaction 6.197076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85618E+00 rms(broyden)= 0.85617E+00 rms(prec ) = 0.10480E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7158 2.4151 2.0426 1.0129 1.0129 0.7416 0.7416 0.5329 0.3665 0.3665 0.4352 0.1270 0.2887 0.2389 0.2299 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.84890046 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403140.42092640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.21593780 PAW double counting = 62090.07571090 -60468.80939854 entropy T*S EENTRO = -0.01286499 eigenvalues EBANDS = -2372.42186298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.61523847 eV energy without entropy = -397.60237348 energy(sigma->0) = -397.61095014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.1659801E+01 (-0.5550583E-01) number of electron 674.0000012 magnetization 36.9225257 augmentation part 200.4399295 magnetization 25.0018247 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.144185 electrons x Angstroem Tr[quadrupol] -14418.406766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000608 eV added-field ion interaction 7.665124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85863E+00 rms(broyden)= 0.85863E+00 rms(prec ) = 0.10621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7268 2.5079 2.0880 1.1398 1.1398 0.7142 0.7142 0.6150 0.6150 0.3656 0.3656 0.1270 0.3398 0.1854 0.2471 0.2471 0.2179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.31678635 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403131.16521821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.23356192 PAW double counting = 62035.92417141 -60414.50451326 entropy T*S EENTRO = -0.01546142 eigenvalues EBANDS = -2383.97363192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.27503985 eV energy without entropy = -399.25957843 energy(sigma->0) = -399.26988604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.1810905E+01 (-0.5167989E-01) number of electron 674.0000012 magnetization 32.6772616 augmentation part 200.3818316 magnetization 21.5551086 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.144558 electrons x Angstroem Tr[quadrupol] -14418.684129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000611 eV added-field ion interaction 8.116265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85166E+00 rms(broyden)= 0.85165E+00 rms(prec ) = 0.10533E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8087 3.2882 2.2539 1.4418 1.4418 0.6906 0.6906 0.6955 0.6955 0.5125 0.3688 0.3688 0.1270 0.3073 0.2542 0.2282 0.1855 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.76792465 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403135.39833953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.03858594 PAW double counting = 61990.80193972 -60369.12788967 entropy T*S EENTRO = -0.01500937 eigenvalues EBANDS = -2381.06242181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.08594478 eV energy without entropy = -401.07093541 energy(sigma->0) = -401.08094166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12458 total energy-change (2. order) :-0.3071755E+01 (-0.1384431E+00) number of electron 674.0000012 magnetization 27.6615681 augmentation part 200.2227783 magnetization 18.4379421 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.093010 electrons x Angstroem Tr[quadrupol] -14419.785787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction 4.667047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77859E+00 rms(broyden)= 0.77858E+00 rms(prec ) = 0.93687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8528 4.1938 2.3767 1.5169 1.5169 0.6975 0.6975 0.7020 0.7020 0.6167 0.3678 0.3678 0.1270 0.3355 0.2759 0.2495 0.2279 0.1855 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31906455 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403157.36381487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.83830135 PAW double counting = 61889.96206953 -60267.68602210 entropy T*S EENTRO = -0.02644930 eigenvalues EBANDS = -2357.11011393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.15769948 eV energy without entropy = -404.13125018 energy(sigma->0) = -404.14888304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12686 total energy-change (2. order) :-0.2926511E+01 (-0.1275283E+00) number of electron 674.0000012 magnetization 26.3597521 augmentation part 200.1237018 magnetization 19.3710192 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.026281 electrons x Angstroem Tr[quadrupol] -14421.361283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.240300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66641E+00 rms(broyden)= 0.66640E+00 rms(prec ) = 0.76233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8208 4.2837 2.3967 1.5328 1.5328 0.6982 0.6982 0.7077 0.7077 0.5953 0.3677 0.3677 0.3257 0.1270 0.2614 0.2295 0.2295 0.1853 0.1853 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41195037 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403181.07653579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.49051574 PAW double counting = 61758.89290438 -60136.04351031 entropy T*S EENTRO = -0.02715417 eigenvalues EBANDS = -2328.64164639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.08421088 eV energy without entropy = -407.05705671 energy(sigma->0) = -407.07515949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.9479588E+00 (-0.1011592E-01) number of electron 674.0000012 magnetization 25.9629982 augmentation part 200.0922835 magnetization 19.5685438 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.066082 electrons x Angstroem Tr[quadrupol] -14421.786434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -2.921518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63012E+00 rms(broyden)= 0.63012E+00 rms(prec ) = 0.71496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 4.2997 2.4016 1.5378 1.5378 0.6980 0.6980 0.7081 0.7081 0.5899 0.3678 0.3678 0.3241 0.1270 0.2619 0.2391 0.2277 0.1856 0.1918 0.1619 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73062551 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403187.38772651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65683117 PAW double counting = 61729.64432005 -60106.68362830 entropy T*S EENTRO = -0.02657219 eigenvalues EBANDS = -2320.87528466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03216966 eV energy without entropy = -408.00559747 energy(sigma->0) = -408.02331226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.2829161E+00 (-0.2638235E-02) number of electron 674.0000012 magnetization 25.7532213 augmentation part 200.0869039 magnetization 19.5604042 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.081344 electrons x Angstroem Tr[quadrupol] -14421.948713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -3.596296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62671E+00 rms(broyden)= 0.62671E+00 rms(prec ) = 0.71005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7612 4.2945 2.3993 1.5361 1.5361 0.6982 0.6982 0.7081 0.7081 0.5887 0.3678 0.3678 0.3228 0.1270 0.2601 0.2345 0.2276 0.1856 0.1915 0.2016 0.2016 0.1308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05578086 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403189.65963955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41092610 PAW double counting = 61722.79014888 -60099.80604402 entropy T*S EENTRO = -0.02642621 eigenvalues EBANDS = -2317.98909707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31508571 eV energy without entropy = -408.28865950 energy(sigma->0) = -408.30627697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.1099083E+00 (-0.6706297E-03) number of electron 674.0000012 magnetization 27.7246197 augmentation part 200.0804853 magnetization 21.6461942 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.088913 electrons x Angstroem Tr[quadrupol] -14422.030737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction -3.930919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62678E+00 rms(broyden)= 0.62678E+00 rms(prec ) = 0.70960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8316 4.2977 2.2669 1.8085 1.4999 1.4999 0.7051 0.7051 0.7057 0.7057 0.5585 0.5585 0.4997 0.3683 0.3683 0.1270 0.3197 0.2738 0.2515 0.2278 0.1855 0.1942 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72112082 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403190.74457340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31476553 PAW double counting = 61719.75635217 -60096.76298839 entropy T*S EENTRO = -0.02605655 eigenvalues EBANDS = -2316.59287944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.42499397 eV energy without entropy = -408.39893742 energy(sigma->0) = -408.41630846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13032 total energy-change (2. order) : 0.8176525E+00 (-0.8916656E-02) number of electron 674.0000012 magnetization 32.2871525 augmentation part 200.1027810 magnetization 25.0866948 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.021523 electrons x Angstroem Tr[quadrupol] -14421.315177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.887343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61659E+00 rms(broyden)= 0.61659E+00 rms(prec ) = 0.70261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 4.5882 4.7186 2.1610 1.4298 1.4298 0.7083 0.7083 0.7847 0.7847 0.7196 0.7196 0.5951 0.3679 0.3679 0.3492 0.1270 0.2937 0.2524 0.2524 0.2278 0.1855 0.1940 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76491451 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403183.53666741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.07986724 PAW double counting = 61756.38136191 -60133.53212174 entropy T*S EENTRO = -0.02605020 eigenvalues EBANDS = -2326.64791105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.60734145 eV energy without entropy = -407.58129125 energy(sigma->0) = -407.59865805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15843 total energy-change (2. order) : 0.1023000E+01 (-0.3143120E-01) number of electron 674.0000012 magnetization 34.9101026 augmentation part 200.1198051 magnetization 25.3501435 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.085424 electrons x Angstroem Tr[quadrupol] -14420.291130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction 3.521790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57867E+00 rms(broyden)= 0.57866E+00 rms(prec ) = 0.63239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9738 5.6065 4.6568 2.2004 1.4194 1.4194 0.7079 0.7079 0.8115 0.8115 0.7288 0.7288 0.5837 0.3678 0.3678 0.3444 0.1270 0.2837 0.2541 0.2541 0.2279 0.2194 0.1855 0.1937 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.17384701 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403179.13441492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.35859207 PAW double counting = 61821.65222284 -60199.02702550 entropy T*S EENTRO = -0.01028953 eigenvalues EBANDS = -2335.50653900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.58434173 eV energy without entropy = -406.57405221 energy(sigma->0) = -406.58091189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13637 total energy-change (2. order) : 0.1184945E+00 (-0.6080823E-02) number of electron 674.0000012 magnetization 27.9367406 augmentation part 200.1168697 magnetization 17.6579796 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.139439 electrons x Angstroem Tr[quadrupol] -14419.657638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction 5.748685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61813E+00 rms(broyden)= 0.61813E+00 rms(prec ) = 0.65271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 5.4106 1.8323 1.8323 2.1173 1.4220 1.4220 0.7069 0.7069 0.7991 0.7991 0.8195 0.6362 0.6362 0.3678 0.3678 0.1270 0.3468 0.3239 0.3083 0.2527 0.2485 0.2278 0.1855 0.1939 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.40038688 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403172.90999961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.67528925 PAW double counting = 61833.58989831 -60210.93953597 entropy T*S EENTRO = -0.01035887 eigenvalues EBANDS = -2344.18079252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.46584725 eV energy without entropy = -406.45548838 energy(sigma->0) = -406.46239429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15858 total energy-change (2. order) :-0.2476948E+01 (-0.4674579E-01) number of electron 674.0000012 magnetization 17.5715993 augmentation part 200.0660678 magnetization 9.7357928 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.040667 electrons x Angstroem Tr[quadrupol] -14421.983022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.676594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56194E+00 rms(broyden)= 0.56193E+00 rms(prec ) = 0.59951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 7.3425 2.2888 2.2888 2.1005 1.4671 1.4671 0.7056 0.7056 0.8922 0.8922 0.6759 0.6759 0.6758 0.3677 0.3677 0.4548 0.3599 0.1270 0.3006 0.2536 0.2536 0.2278 0.1855 0.1939 0.2107 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97562835 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403201.01650784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07048411 PAW double counting = 61769.94972215 -60147.15773027 entropy T*S EENTRO = -0.01975431 eigenvalues EBANDS = -2308.65390301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94279555 eV energy without entropy = -408.92304124 energy(sigma->0) = -408.93621078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17203 total energy-change (2. order) :-0.2677278E+01 (-0.1265663E+00) number of electron 674.0000012 magnetization 8.3327652 augmentation part 199.9137369 magnetization 5.2243037 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.349323 electrons x Angstroem Tr[quadrupol] -14425.954464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003570 eV added-field ion interaction -12.317099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60006E+00 rms(broyden)= 0.59998E+00 rms(prec ) = 0.61233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 9.7746 2.4998 2.4998 2.1330 1.5434 1.5434 0.9992 0.9992 0.7049 0.7049 0.6847 0.6847 0.5133 0.5133 0.3678 0.3678 0.3794 0.1270 0.3165 0.2896 0.2527 0.2473 0.2278 0.1855 0.1939 0.1660 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.33160195 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403247.46338973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62708050 PAW double counting = 61642.44301472 -60019.29006708 entropy T*S EENTRO = -0.00853080 eigenvalues EBANDS = -2252.16904844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62007360 eV energy without entropy = -411.61154280 energy(sigma->0) = -411.61723000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16256 total energy-change (2. order) :-0.1801240E+01 (-0.5107175E-01) number of electron 674.0000012 magnetization 8.0151281 augmentation part 199.3057312 magnetization 6.7866545 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.631691 electrons x Angstroem Tr[quadrupol] -14429.134571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011674 eV added-field ion interaction -18.503940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73929E+00 rms(broyden)= 0.73763E+00 rms(prec ) = 0.85193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 9.8576 2.5174 2.5174 2.1171 1.5260 1.5260 1.0257 1.0257 0.7048 0.7048 0.6829 0.6829 0.5159 0.5159 0.3678 0.3678 0.3761 0.0715 0.1270 0.3195 0.2906 0.2531 0.2473 0.2278 0.1939 0.1855 0.1661 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.13665763 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403275.84557273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23094591 PAW double counting = 61524.88815794 -59901.27796348 entropy T*S EENTRO = 0.02042294 eigenvalues EBANDS = -2218.48322751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42131401 eV energy without entropy = -413.44173695 energy(sigma->0) = -413.42812166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12381 total energy-change (2. order) :-0.4373954E+00 (-0.4570929E-02) number of electron 674.0000012 magnetization 8.1695212 augmentation part 199.1428352 magnetization 7.3381955 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.675303 electrons x Angstroem Tr[quadrupol] -14428.756485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013341 eV added-field ion interaction -43.959565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87044E+00 rms(broyden)= 0.87020E+00 rms(prec ) = 0.10090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 9.9494 2.5319 2.5319 2.1250 1.5422 1.5422 1.0003 1.0003 0.7049 0.7049 0.6876 0.6876 0.5145 0.5145 0.3678 0.3678 0.3753 0.1805 0.1805 0.1270 0.3193 0.2908 0.2531 0.2474 0.2278 0.1939 0.1855 0.1661 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.67936423 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403298.83436034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32233872 PAW double counting = 61532.42960801 -59908.86423342 entropy T*S EENTRO = 0.02221245 eigenvalues EBANDS = -2170.52290435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85870941 eV energy without entropy = -413.88092186 energy(sigma->0) = -413.86611356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) : 0.3265523E+00 (-0.2670740E-02) number of electron 674.0000012 magnetization 7.0988030 augmentation part 199.1765845 magnetization 6.1555213 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.623287 electrons x Angstroem Tr[quadrupol] -14427.902197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011365 eV added-field ion interaction -51.731402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84140E+00 rms(broyden)= 0.84139E+00 rms(prec ) = 0.97400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 10.8970 2.5701 2.5701 2.0499 1.5925 1.5925 1.0562 1.0562 0.7047 0.7047 0.6577 0.6577 0.6763 0.6763 0.4979 0.4979 0.3678 0.3678 0.3830 0.1270 0.3282 0.2959 0.2587 0.2587 0.2448 0.2278 0.1939 0.1855 0.1661 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.90950412 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403287.62202216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36070421 PAW double counting = 61540.82788142 -59917.28747140 entropy T*S EENTRO = 0.02099129 eigenvalues EBANDS = -2173.65100986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53215710 eV energy without entropy = -413.55314839 energy(sigma->0) = -413.53915420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15798 total energy-change (2. order) : 0.4915765E-02 (-0.2768966E-01) number of electron 674.0000012 magnetization 4.4176596 augmentation part 200.0053959 magnetization 3.3127417 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.443670 electrons x Angstroem Tr[quadrupol] -14426.355554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005759 eV added-field ion interaction -40.794795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45211E+00 rms(broyden)= 0.44802E+00 rms(prec ) = 0.48690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 13.5391 2.4172 2.4172 1.8945 1.7016 1.7016 1.0599 1.0599 0.7443 0.7443 0.7021 0.7021 0.5968 0.5968 0.5387 0.5387 0.3678 0.3678 0.4501 0.1270 0.3394 0.3394 0.2968 0.2519 0.2519 0.2265 0.2265 0.1939 0.1855 0.1661 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.85171753 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403232.48516903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86488925 PAW double counting = 61573.81239801 -59950.74688572 entropy T*S EENTRO = 0.01354018 eigenvalues EBANDS = -2238.74699684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52724134 eV energy without entropy = -413.54078152 energy(sigma->0) = -413.53175473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16045 total energy-change (2. order) :-0.8322214E+00 (-0.1711070E-01) number of electron 674.0000012 magnetization 3.4699674 augmentation part 200.1241028 magnetization 2.9582340 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.324791 electrons x Angstroem Tr[quadrupol] -14425.913029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003086 eV added-field ion interaction -28.894994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49652E+00 rms(broyden)= 0.49632E+00 rms(prec ) = 0.57946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 14.5865 2.3150 2.3150 1.8527 1.8300 1.8300 1.0168 1.0168 0.7698 0.7698 0.7129 0.7129 0.5725 0.5725 0.5930 0.5930 0.3678 0.3678 0.4288 0.4288 0.3610 0.1270 0.3096 0.2906 0.2547 0.2481 0.2278 0.1855 0.1939 0.1984 0.1661 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.75419079 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403188.49400475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02184374 PAW double counting = 61604.36875055 -59981.85903457 entropy T*S EENTRO = 0.00527373 eigenvalues EBANDS = -2294.06574750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35946271 eV energy without entropy = -414.36473644 energy(sigma->0) = -414.36122062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13677 total energy-change (2. order) :-0.2851078E-01 (-0.4320814E-02) number of electron 674.0000012 magnetization 2.7469584 augmentation part 200.1443848 magnetization 2.5294798 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.313671 electrons x Angstroem Tr[quadrupol] -14426.000383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002878 eV added-field ion interaction -27.905701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50781E+00 rms(broyden)= 0.50780E+00 rms(prec ) = 0.63119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 15.8163 2.4876 2.4876 1.8471 1.8471 1.7243 1.0387 1.0387 0.9349 0.9349 0.7065 0.7065 0.5865 0.5865 0.5869 0.5869 0.5395 0.5395 0.3678 0.3678 0.3588 0.1270 0.3351 0.2987 0.2658 0.2549 0.2464 0.2278 0.1939 0.1855 0.1661 0.1773 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.74369137 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403182.94374098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10274041 PAW double counting = 61611.33541689 -59988.92882231 entropy T*S EENTRO = 0.00535823 eigenvalues EBANDS = -2300.61188239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38797349 eV energy without entropy = -414.39333173 energy(sigma->0) = -414.38975957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14245 total energy-change (2. order) :-0.2364371E+00 (-0.8270304E-02) number of electron 674.0000012 magnetization 2.0154686 augmentation part 200.1422683 magnetization 1.9812457 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.327763 electrons x Angstroem Tr[quadrupol] -14426.038274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003143 eV added-field ion interaction -29.159411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45496E+00 rms(broyden)= 0.45496E+00 rms(prec ) = 0.58950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 17.2713 2.5733 2.5733 1.9103 1.9103 1.5979 1.2054 1.2054 0.9119 0.9119 0.7055 0.7055 0.6389 0.6389 0.6320 0.6320 0.5787 0.3678 0.3678 0.4404 0.4404 0.3573 0.1270 0.3210 0.2931 0.2511 0.2511 0.2279 0.2395 0.1939 0.1855 0.1661 0.1760 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.48971727 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403181.24842414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89366587 PAW double counting = 61626.69365996 -60004.43214022 entropy T*S EENTRO = 0.00583906 eigenvalues EBANDS = -2300.93599370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62441063 eV energy without entropy = -414.63024969 energy(sigma->0) = -414.62635698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14104 total energy-change (2. order) :-0.3887836E+00 (-0.6254578E-02) number of electron 674.0000012 magnetization 1.2230349 augmentation part 200.1452314 magnetization 1.3240088 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.349691 electrons x Angstroem Tr[quadrupol] -14425.806687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003577 eV added-field ion interaction -29.023574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36296E+00 rms(broyden)= 0.36296E+00 rms(prec ) = 0.46141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 18.9902 2.5036 2.5036 2.0600 2.0600 1.5604 1.3453 1.3453 0.8671 0.8671 0.7045 0.7045 0.6593 0.6593 0.6817 0.6817 0.6262 0.4771 0.4771 0.3678 0.3678 0.3539 0.3362 0.1270 0.2974 0.2744 0.2548 0.2464 0.2278 0.2157 0.1939 0.1855 0.1661 0.1759 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.62511991 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403169.55873393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37646126 PAW double counting = 61639.87409538 -60017.75422887 entropy T*S EENTRO = 0.00541169 eigenvalues EBANDS = -2312.49058495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01319424 eV energy without entropy = -415.01860593 energy(sigma->0) = -415.01499814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13135 total energy-change (2. order) :-0.3311014E+00 (-0.3111764E-02) number of electron 674.0000012 magnetization 0.5110317 augmentation part 200.1410997 magnetization 0.7121471 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.377782 electrons x Angstroem Tr[quadrupol] -14425.585097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004175 eV added-field ion interaction -30.227894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29833E+00 rms(broyden)= 0.29833E+00 rms(prec ) = 0.36163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 20.3427 2.4103 2.4103 2.2015 2.2015 1.5314 1.4352 1.4352 0.6598 0.6598 0.8278 0.8278 0.7041 0.7041 0.7392 0.7392 0.6478 0.4842 0.4842 0.3678 0.3678 0.1270 0.3469 0.3469 0.3036 0.3036 0.2558 0.2558 0.2465 0.2278 0.1939 0.1855 0.1661 0.1813 0.1740 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.42020159 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403160.15235373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89468805 PAW double counting = 61647.75790343 -60025.73203840 entropy T*S EENTRO = 0.00629687 eigenvalues EBANDS = -2320.44825870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34429559 eV energy without entropy = -415.35059246 energy(sigma->0) = -415.34639455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12109 total energy-change (2. order) :-0.2963944E+00 (-0.1722330E-02) number of electron 674.0000012 magnetization 0.5595145 augmentation part 200.1456124 magnetization 0.8842580 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.388777 electrons x Angstroem Tr[quadrupol] -14425.342916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004422 eV added-field ion interaction -29.947692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22958E+00 rms(broyden)= 0.22958E+00 rms(prec ) = 0.27133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 21.1710 2.3476 2.3476 2.2791 2.2791 1.4969 1.4969 1.5071 0.8273 0.8273 0.7792 0.7792 0.7044 0.7044 0.6609 0.6609 0.5653 0.5653 0.5372 0.4767 0.3678 0.3678 0.3884 0.3701 0.1270 0.3102 0.2885 0.2526 0.2486 0.2279 0.2302 0.1939 0.1855 0.1759 0.1735 0.1661 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.70015741 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403148.22946541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44731339 PAW double counting = 61658.40839504 -60036.51480531 entropy T*S EENTRO = 0.00569192 eigenvalues EBANDS = -2332.36724228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64068995 eV energy without entropy = -415.64638187 energy(sigma->0) = -415.64258726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) :-0.1915449E+00 (-0.4190197E-03) number of electron 674.0000012 magnetization 0.7429175 augmentation part 200.1474012 magnetization 1.0267950 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.377519 electrons x Angstroem Tr[quadrupol] -14425.103629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004169 eV added-field ion interaction -29.080475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21112E+00 rms(broyden)= 0.21112E+00 rms(prec ) = 0.25156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 21.7229 2.2891 2.2891 2.3035 2.3035 1.5786 1.5786 1.4755 0.9061 0.9061 0.8662 0.8662 0.7057 0.7057 0.6536 0.6536 0.6449 0.6449 0.5424 0.3678 0.3678 0.4620 0.4620 0.3588 0.1270 0.3304 0.3018 0.2851 0.2532 0.2473 0.2278 0.2339 0.1939 0.1855 0.1759 0.1733 0.1661 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.56762670 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403140.73562600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19740411 PAW double counting = 61664.31114325 -60042.47778753 entropy T*S EENTRO = 0.00514217 eigenvalues EBANDS = -2340.60940282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83223484 eV energy without entropy = -415.83737701 energy(sigma->0) = -415.83394890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.1281697E+00 (-0.6152660E-03) number of electron 674.0000012 magnetization 0.7137201 augmentation part 200.1593079 magnetization 0.9172472 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.352011 electrons x Angstroem Tr[quadrupol] -14424.649196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003625 eV added-field ion interaction -26.065327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18672E+00 rms(broyden)= 0.18672E+00 rms(prec ) = 0.22577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 22.1441 2.2580 2.2580 2.3272 2.3272 1.6206 1.5991 1.5991 1.0341 1.0341 0.9203 0.9203 0.7051 0.7051 0.6525 0.6525 0.6985 0.6985 0.6058 0.4842 0.4842 0.3678 0.3678 0.3545 0.3545 0.1270 0.3224 0.3021 0.2824 0.2530 0.2475 0.2278 0.2319 0.1939 0.1855 0.1760 0.1729 0.1661 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.58331926 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403125.68415517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97489704 PAW double counting = 61669.54322447 -60047.78876007 entropy T*S EENTRO = 0.00408135 eigenvalues EBANDS = -2358.50227667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96040450 eV energy without entropy = -415.96448585 energy(sigma->0) = -415.96176495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11045 total energy-change (2. order) :-0.5852403E-01 (-0.6491779E-03) number of electron 674.0000012 magnetization 0.7324087 augmentation part 200.1680317 magnetization 0.8937867 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.338255 electrons x Angstroem Tr[quadrupol] -14424.200017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003347 eV added-field ion interaction -24.037500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15428E+00 rms(broyden)= 0.15428E+00 rms(prec ) = 0.18466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 22.1767 2.4268 2.4268 2.2633 2.2633 1.8715 1.5642 1.5642 1.0058 1.0058 1.0024 1.0024 0.7048 0.7048 0.6536 0.6536 0.7233 0.7233 0.6072 0.4833 0.4833 0.3678 0.3678 0.4182 0.3765 0.3765 0.1270 0.3155 0.2926 0.2732 0.2532 0.2472 0.2278 0.2327 0.1939 0.1855 0.1760 0.1729 0.1661 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.61142356 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403110.97969168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79615972 PAW double counting = 61669.60843544 -60047.90095321 entropy T*S EENTRO = 0.00327651 eigenvalues EBANDS = -2375.06684416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01892853 eV energy without entropy = -416.02220504 energy(sigma->0) = -416.02002070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) :-0.8087429E-01 (-0.6097070E-03) number of electron 674.0000012 magnetization 0.9949417 augmentation part 200.1692132 magnetization 1.1081121 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.332218 electrons x Angstroem Tr[quadrupol] -14423.796622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003229 eV added-field ion interaction -22.617278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12123E+00 rms(broyden)= 0.12123E+00 rms(prec ) = 0.14116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 22.0311 2.6190 2.6190 2.2596 2.2596 2.1331 1.6203 1.6203 1.1357 1.1357 0.9433 0.9433 0.7048 0.7048 0.6545 0.6545 0.7528 0.7528 0.6086 0.6086 0.5047 0.5047 0.3678 0.3678 0.4057 0.3602 0.1270 0.3325 0.2978 0.2891 0.2723 0.2533 0.2472 0.2278 0.2316 0.1939 0.1855 0.1760 0.1730 0.1661 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.03176433 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403098.84923684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60529111 PAW double counting = 61670.67790773 -60049.00830040 entropy T*S EENTRO = 0.00247821 eigenvalues EBANDS = -2388.46897226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09980283 eV energy without entropy = -416.10228104 energy(sigma->0) = -416.10062890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11773 total energy-change (2. order) :-0.1555996E+00 (-0.9231642E-03) number of electron 674.0000012 magnetization 1.3364313 augmentation part 200.1684106 magnetization 1.3373577 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.315592 electrons x Angstroem Tr[quadrupol] -14423.122321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002914 eV added-field ion interaction -20.543770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86019E-01 rms(broyden)= 0.86017E-01 rms(prec ) = 0.95672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 21.9715 3.0205 3.0205 2.2712 2.2712 2.3230 1.5605 1.5605 1.3329 1.3329 0.8994 0.8994 0.6545 0.6545 0.7049 0.7049 0.7781 0.7781 0.6812 0.6812 0.5631 0.4653 0.4653 0.3678 0.3678 0.3570 0.3570 0.1270 0.3205 0.3024 0.2857 0.2536 0.2565 0.2472 0.2278 0.2320 0.1939 0.1855 0.1760 0.1730 0.1661 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.10558734 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403081.79125724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31951967 PAW double counting = 61675.08994476 -60053.48420619 entropy T*S EENTRO = 0.00161850 eigenvalues EBANDS = -2407.40587451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25540238 eV energy without entropy = -416.25702088 energy(sigma->0) = -416.25594188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12651 total energy-change (2. order) :-0.1661329E+00 (-0.1381372E-02) number of electron 674.0000012 magnetization 0.9921749 augmentation part 200.1766967 magnetization 0.8493916 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.279083 electrons x Angstroem Tr[quadrupol] -14422.009254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002279 eV added-field ion interaction -16.501837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58350E-01 rms(broyden)= 0.58346E-01 rms(prec ) = 0.60134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 22.2481 3.3888 3.3888 2.3019 2.3019 2.1622 1.7331 1.7331 1.4102 1.4102 0.9118 0.9118 0.6544 0.6544 0.7049 0.7049 0.7586 0.7586 0.7301 0.7301 0.6513 0.4820 0.4820 0.3678 0.3678 0.3902 0.3532 0.3532 0.1270 0.3098 0.2968 0.2820 0.2528 0.2496 0.2466 0.2278 0.2319 0.1939 0.1855 0.1760 0.1730 0.1661 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.14815560 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403053.80029109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99083684 PAW double counting = 61683.07125701 -60061.59353706 entropy T*S EENTRO = 0.00109180 eigenvalues EBANDS = -2439.14831369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42153532 eV energy without entropy = -416.42262712 energy(sigma->0) = -416.42189925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11841 total energy-change (2. order) :-0.8852074E-01 (-0.9068774E-03) number of electron 674.0000012 magnetization 0.5012318 augmentation part 200.1868240 magnetization 0.3737963 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.263962 electrons x Angstroem Tr[quadrupol] -14421.344765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002038 eV added-field ion interaction -14.032671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58781E-01 rms(broyden)= 0.58779E-01 rms(prec ) = 0.66577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 22.5211 4.5164 3.2431 2.3161 2.3161 1.9017 1.9017 1.8004 1.4465 1.4465 0.9108 0.9108 0.6544 0.6544 0.7049 0.7049 0.7666 0.7666 0.7836 0.7275 0.7275 0.4878 0.4878 0.3678 0.3678 0.4539 0.3928 0.1270 0.3473 0.3473 0.3016 0.2949 0.2798 0.2530 0.2475 0.2278 0.2433 0.2320 0.1939 0.1855 0.1760 0.1730 0.1661 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.61756144 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403035.75559391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78261733 PAW double counting = 61686.90668402 -60065.55505065 entropy T*S EENTRO = 0.00070516 eigenvalues EBANDS = -2459.41624472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51005605 eV energy without entropy = -416.51076121 energy(sigma->0) = -416.51029111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11390 total energy-change (2. order) :-0.3082821E-01 (-0.6165454E-03) number of electron 674.0000012 magnetization -0.4079972 augmentation part 200.1837146 magnetization -0.4683556 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.272000 electrons x Angstroem Tr[quadrupol] -14421.170318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002164 eV added-field ion interaction -12.025319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58992E-01 rms(broyden)= 0.58990E-01 rms(prec ) = 0.68319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 23.1730 3.5473 2.9793 2.3532 2.3532 1.7388 1.7388 1.3421 1.3421 0.9401 0.9401 0.6144 0.6144 0.6805 0.6805 0.6800 0.6800 0.5467 0.5467 0.4756 0.4756 0.3795 0.3795 0.1254 0.3622 0.3622 0.1644 0.1662 0.1738 0.1751 0.1860 0.1939 0.3133 0.3068 0.2914 0.2711 0.2292 0.2483 0.2465 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.62478793 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403030.01973091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68715237 PAW double counting = 61689.01866932 -60067.72632159 entropy T*S EENTRO = 0.00017441 eigenvalues EBANDS = -2467.03488108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54088426 eV energy without entropy = -416.54105867 energy(sigma->0) = -416.54094240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12305 total energy-change (2. order) :-0.2943216E-01 (-0.1004457E-02) number of electron 674.0000012 magnetization -0.0497794 augmentation part 200.1756269 magnetization 0.1080787 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.326002 electrons x Angstroem Tr[quadrupol] -14421.829917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003109 eV added-field ion interaction -15.385465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49775E-01 rms(broyden)= 0.49773E-01 rms(prec ) = 0.50367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 22.9197 4.2712 3.0388 2.3048 2.3048 1.6626 1.6626 1.5427 1.5427 0.9550 0.9550 0.6134 0.6134 0.6733 0.6733 0.7287 0.7287 0.6501 0.6501 0.5034 0.5034 0.4232 0.4232 0.1265 0.3612 0.3379 0.3379 0.1646 0.1662 0.1726 0.1756 0.1860 0.1939 0.3154 0.3049 0.2904 0.2709 0.2292 0.2482 0.2441 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.26369691 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403047.08882956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72316333 PAW double counting = 61683.95673307 -60062.60948721 entropy T*S EENTRO = 0.00138504 eigenvalues EBANDS = -2446.72624328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57031642 eV energy without entropy = -416.57170146 energy(sigma->0) = -416.57077810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.8010208E-01 (-0.3152631E-03) number of electron 674.0000012 magnetization 0.2313623 augmentation part 200.1650384 magnetization 0.3207821 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.321035 electrons x Angstroem Tr[quadrupol] -14421.670570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003015 eV added-field ion interaction -14.193229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31676E-01 rms(broyden)= 0.31675E-01 rms(prec ) = 0.33385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 22.8123 5.4745 3.0091 2.3090 2.3090 1.9421 1.6571 1.6571 1.1144 1.1144 0.9416 0.9416 0.6133 0.6133 0.6717 0.6717 0.6893 0.6893 0.5567 0.5567 0.4722 0.4722 0.4114 0.4114 0.1201 0.3516 0.3516 0.3457 0.1645 0.1662 0.1727 0.1755 0.1860 0.1939 0.3117 0.2994 0.2872 0.2702 0.2482 0.2441 0.2392 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.45602673 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403045.88039311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65840010 PAW double counting = 61690.89941158 -60069.55607460 entropy T*S EENTRO = 0.00106107 eigenvalues EBANDS = -2449.13811554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65041850 eV energy without entropy = -416.65147956 energy(sigma->0) = -416.65077218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11376 total energy-change (2. order) :-0.7312487E-01 (-0.3234500E-03) number of electron 674.0000012 magnetization 0.1450301 augmentation part 200.1594671 magnetization 0.1671722 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.315502 electrons x Angstroem Tr[quadrupol] -14421.498544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002912 eV added-field ion interaction -13.007250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28383E-01 rms(broyden)= 0.28383E-01 rms(prec ) = 0.32433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 22.9513 5.7214 3.0729 2.3158 2.3158 1.9855 1.6924 1.6924 1.1061 1.1061 0.6140 0.6140 0.9255 0.9255 0.7079 0.7079 0.6366 0.6366 0.6610 0.6610 0.4918 0.4918 0.4137 0.4137 0.1272 0.3845 0.3533 0.3533 0.1645 0.1662 0.1751 0.1739 0.1862 0.1939 0.3127 0.2964 0.2964 0.2720 0.2663 0.2292 0.2495 0.2479 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.64210928 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403043.52614812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59257338 PAW double counting = 61694.82455075 -60073.49160663 entropy T*S EENTRO = 0.00078755 eigenvalues EBANDS = -2452.67507485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72354337 eV energy without entropy = -416.72433091 energy(sigma->0) = -416.72380588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10702 total energy-change (2. order) :-0.2855448E-01 (-0.9851335E-04) number of electron 674.0000012 magnetization -0.0086864 augmentation part 200.1616342 magnetization 0.0148351 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.325107 electrons x Angstroem Tr[quadrupol] -14420.851325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003092 eV added-field ion interaction -25.043146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21945E-01 rms(broyden)= 0.21944E-01 rms(prec ) = 0.23565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 23.1368 6.1475 3.0594 2.2963 2.2963 2.2227 1.7424 1.7424 1.2066 1.2066 0.9741 0.9741 0.6228 0.6228 0.7761 0.7761 0.6922 0.6922 0.6701 0.6701 0.4817 0.4817 0.4593 0.4317 0.4317 0.1322 0.3499 0.3499 0.3151 0.3151 0.3106 0.1645 0.1661 0.1748 0.1748 0.1862 0.1939 0.2921 0.2715 0.2291 0.2580 0.2394 0.2480 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.60603247 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403042.27689978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55632617 PAW double counting = 61692.18751994 -60070.85823496 entropy T*S EENTRO = 0.00073048 eigenvalues EBANDS = -2441.87683746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75209785 eV energy without entropy = -416.75282833 energy(sigma->0) = -416.75234134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.2288519E-01 (-0.1394825E-03) number of electron 674.0000012 magnetization -0.1312657 augmentation part 200.1679953 magnetization -0.0935644 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.334507 electrons x Angstroem Tr[quadrupol] -14420.443698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003273 eV added-field ion interaction -31.755503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21598E-01 rms(broyden)= 0.21598E-01 rms(prec ) = 0.22701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 20.2397 4.9938 2.1211 2.1211 2.5622 2.3110 1.4170 1.2827 1.2827 0.7734 0.7734 0.7408 0.7408 0.7607 0.7607 0.4797 0.4797 0.5880 0.5457 0.5457 0.4212 0.4212 0.3679 0.3492 0.3492 0.1472 0.1645 0.1656 0.1733 0.1808 0.1937 0.2131 0.3142 0.2975 0.2888 0.2728 0.2359 0.2477 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.89349432 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403040.13096134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52500212 PAW double counting = 61687.42384378 -60066.08913548 entropy T*S EENTRO = 0.00068286 eigenvalues EBANDS = -2437.30717458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77498303 eV energy without entropy = -416.77566589 energy(sigma->0) = -416.77521065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2864077E-01 (-0.8750900E-04) number of electron 674.0000012 magnetization 0.1055849 augmentation part 200.1734546 magnetization 0.1603166 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.343134 electrons x Angstroem Tr[quadrupol] -14420.251611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003445 eV added-field ion interaction -35.645844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19929E-01 rms(broyden)= 0.19928E-01 rms(prec ) = 0.20538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 19.9956 6.2578 2.5435 2.1523 2.1523 2.1581 1.8938 1.3252 1.1440 0.7762 0.7762 0.7430 0.7430 0.5097 0.5097 0.7663 0.5823 0.5823 0.6575 0.6575 0.5855 0.4032 0.4032 0.3600 0.3600 0.1495 0.1653 0.1645 0.1725 0.1778 0.1936 0.2136 0.3221 0.3026 0.2943 0.2887 0.2710 0.2353 0.2476 0.2417 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.00298250 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403039.57001413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49971279 PAW double counting = 61682.47176882 -60061.10874135 entropy T*S EENTRO = 0.00082890 eigenvalues EBANDS = -2434.00942664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80362381 eV energy without entropy = -416.80445271 energy(sigma->0) = -416.80390011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12556 total energy-change (2. order) :-0.7005255E-01 (-0.2526585E-03) number of electron 674.0000012 magnetization 0.1170219 augmentation part 200.1656807 magnetization 0.1157594 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.347041 electrons x Angstroem Tr[quadrupol] -14420.260040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003523 eV added-field ion interaction -32.945380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14396E-01 rms(broyden)= 0.14396E-01 rms(prec ) = 0.16347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 19.9719 8.1528 2.1582 2.1582 2.4962 2.3062 2.3062 1.3352 0.9186 0.9186 0.8254 0.8254 0.7997 0.7997 0.7257 0.7257 0.5048 0.5048 0.5818 0.5818 0.5898 0.4302 0.4036 0.4036 0.3600 0.3547 0.1464 0.1654 0.1645 0.1717 0.1775 0.1936 0.2136 0.3163 0.2999 0.2914 0.2816 0.2716 0.2354 0.2477 0.2413 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.70336708 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403038.86820919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44080945 PAW double counting = 61684.65907172 -60063.27287900 entropy T*S EENTRO = 0.00085056 eigenvalues EBANDS = -2437.44595226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87367636 eV energy without entropy = -416.87452692 energy(sigma->0) = -416.87395988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.5914636E-01 (-0.1145941E-03) number of electron 674.0000012 magnetization 0.0932646 augmentation part 200.1636502 magnetization 0.0784546 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.352655 electrons x Angstroem Tr[quadrupol] -14420.337989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003638 eV added-field ion interaction -30.321782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11122E-01 rms(broyden)= 0.11122E-01 rms(prec ) = 0.12408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 19.8909 9.2328 2.1569 2.1569 2.5314 2.5314 2.2119 1.3428 1.0395 1.0395 0.7712 0.7712 0.8064 0.8064 0.7549 0.7549 0.5164 0.5164 0.5787 0.5787 0.6032 0.4598 0.4360 0.4360 0.1523 0.3635 0.3563 0.3415 0.1643 0.1651 0.1714 0.1785 0.1936 0.2162 0.3162 0.2948 0.2891 0.2829 0.2714 0.2288 0.2483 0.2401 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.32685084 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403038.47869316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38624019 PAW double counting = 61683.91923428 -60062.51602176 entropy T*S EENTRO = 0.00083035 eigenvalues EBANDS = -2440.48052876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93282271 eV energy without entropy = -416.93365307 energy(sigma->0) = -416.93309950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) :-0.2164768E-01 (-0.2355181E-04) number of electron 674.0000012 magnetization 0.0979390 augmentation part 200.1643890 magnetization 0.0836822 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.353601 electrons x Angstroem Tr[quadrupol] -14420.421739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003658 eV added-field ion interaction -28.293067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88796E-02 rms(broyden)= 0.88794E-02 rms(prec ) = 0.10094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 19.6793 10.2416 2.1867 2.1867 2.5819 2.5819 2.2072 1.4713 1.1493 1.1493 0.9336 0.7717 0.7717 0.7982 0.7982 0.5369 0.5369 0.6786 0.6786 0.5874 0.5874 0.5204 0.5204 0.3772 0.3772 0.3610 0.3477 0.3245 0.1563 0.1638 0.1651 0.1721 0.1803 0.1935 0.3095 0.2978 0.2909 0.2227 0.2227 0.2694 0.2694 0.2483 0.2403 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.35554650 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403038.30044389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36639368 PAW double counting = 61683.49091871 -60062.08391024 entropy T*S EENTRO = 0.00083192 eigenvalues EBANDS = -2442.69307236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95447039 eV energy without entropy = -416.95530232 energy(sigma->0) = -416.95474770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) :-0.1495962E-01 (-0.2365647E-04) number of electron 674.0000012 magnetization 0.0734260 augmentation part 200.1649517 magnetization 0.0554359 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.354011 electrons x Angstroem Tr[quadrupol] -14420.457103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003666 eV added-field ion interaction -27.269687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79794E-02 rms(broyden)= 0.79792E-02 rms(prec ) = 0.91854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 12.8577 8.2247 2.7327 2.1909 2.1909 1.4709 1.4709 1.3551 1.3551 1.1204 0.9074 0.5513 0.5513 0.6680 0.6680 0.6842 0.6842 0.6567 0.4970 0.4970 0.5272 0.5272 0.1303 0.3638 0.3638 0.3586 0.1649 0.1649 0.1722 0.1777 0.1974 0.3140 0.3060 0.2861 0.2710 0.2710 0.2511 0.2311 0.2369 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.37891747 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403038.17413263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35394994 PAW double counting = 61683.81686585 -60062.40852170 entropy T*S EENTRO = 0.00080303 eigenvalues EBANDS = -2443.84657726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96943001 eV energy without entropy = -416.97023304 energy(sigma->0) = -416.96969769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8820 total energy-change (2. order) :-0.3885403E-02 (-0.5966973E-05) number of electron 674.0000012 magnetization 0.0544738 augmentation part 200.1663476 magnetization 0.0399452 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.354016 electrons x Angstroem Tr[quadrupol] -14420.452737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003666 eV added-field ion interaction -27.270044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63928E-02 rms(broyden)= 0.63925E-02 rms(prec ) = 0.75543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 13.1343 8.4338 2.8648 2.4438 2.2133 1.4653 1.4653 1.2841 1.2841 1.2788 1.0039 0.5753 0.5753 0.7071 0.7071 0.7034 0.7034 0.4545 0.4545 0.6193 0.5718 0.5173 0.1310 0.3773 0.3596 0.3596 0.1649 0.1649 0.1725 0.1774 0.1974 0.3364 0.3156 0.2983 0.2892 0.2724 0.2693 0.2511 0.2358 0.2358 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.37856018 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403037.95415889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35062779 PAW double counting = 61683.91613031 -60062.51023101 entropy T*S EENTRO = 0.00081798 eigenvalues EBANDS = -2444.06432705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97331542 eV energy without entropy = -416.97413340 energy(sigma->0) = -416.97358808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8210 total energy-change (2. order) :-0.1910170E-02 (-0.5024792E-05) number of electron 674.0000012 magnetization 0.0322512 augmentation part 200.1677222 magnetization 0.0207971 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.354049 electrons x Angstroem Tr[quadrupol] -14420.393278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003667 eV added-field ion interaction -28.328923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53242E-02 rms(broyden)= 0.53239E-02 rms(prec ) = 0.64919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 13.7559 8.3029 3.0408 2.4584 2.2136 1.4601 1.4601 1.4216 1.2784 1.2784 1.0432 0.6204 0.6204 0.7266 0.7266 0.7071 0.7071 0.6951 0.4494 0.4494 0.5279 0.5279 0.5016 0.1272 0.3671 0.3612 0.3612 0.1653 0.1644 0.1740 0.1782 0.1973 0.3154 0.3100 0.2942 0.2747 0.2726 0.2590 0.2509 0.2434 0.2346 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.31968079 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403037.71726823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34964125 PAW double counting = 61683.96867234 -60062.56387072 entropy T*S EENTRO = 0.00081494 eigenvalues EBANDS = -2443.24216123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97522559 eV energy without entropy = -416.97604052 energy(sigma->0) = -416.97549723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7402 total energy-change (2. order) :-0.7912219E-03 (-0.2586503E-05) number of electron 674.0000012 magnetization 0.0324206 augmentation part 200.1690252 magnetization 0.0250779 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.353608 electrons x Angstroem Tr[quadrupol] -14420.337493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003658 eV added-field ion interaction -29.348692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42554E-02 rms(broyden)= 0.42551E-02 rms(prec ) = 0.52189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 13.7903 8.4348 3.4971 2.5125 2.2247 1.4617 1.4617 1.7017 1.2538 1.2538 1.0835 0.8295 0.7378 0.7378 0.6260 0.6260 0.4871 0.4871 0.6710 0.6710 0.5688 0.5688 0.5095 0.1269 0.3775 0.3614 0.3614 0.3516 0.1653 0.1645 0.1740 0.1777 0.1980 0.3151 0.3032 0.2875 0.2319 0.2319 0.2415 0.2512 0.2499 0.2737 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.29992095 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403037.49797120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34952803 PAW double counting = 61683.96978085 -60062.56680227 entropy T*S EENTRO = 0.00082484 eigenvalues EBANDS = -2442.44056330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97601681 eV energy without entropy = -416.97684165 energy(sigma->0) = -416.97629176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7311 total energy-change (2. order) :-0.7151859E-03 (-0.2970170E-05) number of electron 674.0000012 magnetization 0.0370147 augmentation part 200.1698647 magnetization 0.0298130 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.353022 electrons x Angstroem Tr[quadrupol] -14420.170289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003646 eV added-field ion interaction -32.459883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34805E-02 rms(broyden)= 0.34801E-02 rms(prec ) = 0.42001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2058 13.8058 8.6390 4.0691 2.6178 2.2280 1.8044 1.4901 1.4901 1.2476 1.2476 1.0787 0.9422 0.5249 0.5249 0.7568 0.7568 0.6660 0.6660 0.7234 0.6097 0.5254 0.5254 0.5398 0.5124 0.1264 0.3724 0.3583 0.3583 0.3370 0.1648 0.1648 0.1730 0.1780 0.1976 0.3151 0.3005 0.2868 0.2720 0.2684 0.2245 0.2287 0.2514 0.2450 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.18874232 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403037.24406817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35113839 PAW double counting = 61684.21764212 -60062.81566859 entropy T*S EENTRO = 0.00083030 eigenvalues EBANDS = -2439.58461366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97673199 eV energy without entropy = -416.97756230 energy(sigma->0) = -416.97700876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6809 total energy-change (2. order) :-0.3365641E-03 (-0.1661810E-05) number of electron 674.0000012 magnetization 0.0335012 augmentation part 200.1702346 magnetization 0.0254306 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.352033 electrons x Angstroem Tr[quadrupol] -14420.056328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003625 eV added-field ion interaction -34.469611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30461E-02 rms(broyden)= 0.30457E-02 rms(prec ) = 0.35438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1374 11.2369 5.4644 5.4644 2.0664 2.0664 1.5391 1.5391 1.6772 1.2164 0.9807 0.9807 0.8460 0.8460 0.6563 0.6563 0.4721 0.4721 0.6625 0.6625 0.6011 0.1111 0.4236 0.3767 0.3767 0.3889 0.3561 0.1647 0.1690 0.1754 0.1754 0.3176 0.3099 0.2910 0.2809 0.2663 0.2663 0.2277 0.2277 0.2408 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.17903471 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403037.01355634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35254275 PAW double counting = 61684.45599199 -60063.05443974 entropy T*S EENTRO = 0.00083818 eigenvalues EBANDS = -2437.80674540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97706856 eV energy without entropy = -416.97790674 energy(sigma->0) = -416.97734795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6954 total energy-change (2. order) :-0.1837141E-03 (-0.2011393E-05) number of electron 674.0000012 magnetization 0.0290144 augmentation part 200.1709943 magnetization 0.0218082 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.350116 electrons x Angstroem Tr[quadrupol] -14419.989825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003586 eV added-field ion interaction -35.326527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23542E-02 rms(broyden)= 0.23536E-02 rms(prec ) = 0.26972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 11.4365 5.6555 5.6555 2.3610 1.9824 1.7896 1.4951 1.4951 1.3796 0.9530 0.9530 0.9176 0.9176 0.6686 0.6686 0.4842 0.4842 0.6843 0.6101 0.6101 0.4505 0.4505 0.1083 0.3919 0.3761 0.3761 0.1648 0.1753 0.1753 0.1684 0.3545 0.3151 0.3045 0.2218 0.2424 0.2363 0.2337 0.2794 0.2758 0.2703 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.32215816 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403036.54369832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35382432 PAW double counting = 61684.51443073 -60063.11276991 entropy T*S EENTRO = 0.00084983 eigenvalues EBANDS = -2437.42131236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97725227 eV energy without entropy = -416.97810210 energy(sigma->0) = -416.97753555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6559 total energy-change (2. order) :-0.1225147E-03 (-0.8585357E-06) number of electron 674.0000012 magnetization 0.0275839 augmentation part 200.1715156 magnetization 0.0213400 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.346699 electrons x Angstroem Tr[quadrupol] -14420.772378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003516 eV added-field ion interaction -19.465475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31359E-02 rms(broyden)= 0.31355E-02 rms(prec ) = 0.41800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1456 11.6320 5.6213 5.6213 2.4209 1.9178 1.9178 1.5047 1.5047 1.5138 1.0015 1.0015 0.8651 0.8651 0.7687 0.7687 0.6824 0.6214 0.6214 0.4601 0.4601 0.6040 0.0437 0.5188 0.4157 0.3738 0.3738 0.3680 0.1648 0.1683 0.1752 0.1752 0.3376 0.3147 0.3035 0.2167 0.2291 0.2360 0.2416 0.2597 0.2807 0.2711 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.18327943 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403036.25333661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35397669 PAW double counting = 61684.46738063 -60063.06566218 entropy T*S EENTRO = 0.00086926 eigenvalues EBANDS = -2453.57314729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97737479 eV energy without entropy = -416.97824405 energy(sigma->0) = -416.97766454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4938 total energy-change (2. order) :-0.4941074E-04 (-0.2274818E-06) number of electron 674.0000012 magnetization 0.0273678 augmentation part 200.1716922 magnetization 0.0215404 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.346308 electrons x Angstroem Tr[quadrupol] -14421.134811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003509 eV added-field ion interaction -12.210815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25072E-02 rms(broyden)= 0.25069E-02 rms(prec ) = 0.32825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 11.7340 5.7712 5.7712 2.5786 2.0435 2.0435 1.7495 1.4638 1.4638 1.0189 1.0189 0.9118 0.9118 0.7804 0.7804 0.6909 0.6162 0.6162 0.6230 0.4565 0.4565 0.5208 0.0461 0.4589 0.4107 0.3739 0.3739 0.3581 0.1637 0.1659 0.1756 0.1756 0.3168 0.3138 0.2119 0.2137 0.2925 0.2809 0.2685 0.2685 0.2346 0.2506 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.43794768 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403036.09581183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35388986 PAW double counting = 61684.39846311 -60062.99647078 entropy T*S EENTRO = 0.00086629 eigenvalues EBANDS = -2460.98557381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97742420 eV energy without entropy = -416.97829049 energy(sigma->0) = -416.97771296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3640 total energy-change (2. order) :-0.1566587E-04 (-0.6430882E-07) number of electron 674.0000012 magnetization 0.0233107 augmentation part 200.1717275 magnetization 0.0174993 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.346493 electrons x Angstroem Tr[quadrupol] -14421.342249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003512 eV added-field ion interaction -8.082119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20049E-02 rms(broyden)= 0.20047E-02 rms(prec ) = 0.24649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 11.7929 5.9898 5.9898 3.1753 2.0392 2.0392 1.5316 1.5316 1.7350 0.8920 0.8920 1.0434 1.0103 1.0103 0.8626 0.4712 0.4712 0.7080 0.6111 0.6111 0.6294 0.0006 0.5183 0.4314 0.4314 0.3756 0.3615 0.3615 0.3517 0.1642 0.1741 0.1741 0.1732 0.1831 0.3134 0.3134 0.2174 0.2295 0.2419 0.2469 0.2923 0.2816 0.2665 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56663979 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403036.01601548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35374740 PAW double counting = 61684.37182689 -60062.96967183 entropy T*S EENTRO = 0.00086103 eigenvalues EBANDS = -2465.19409294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97743986 eV energy without entropy = -416.97830089 energy(sigma->0) = -416.97772687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6288 total energy-change (2. order) :-0.3343746E-04 (-0.4444255E-06) number of electron 674.0000012 magnetization 0.0108539 augmentation part 200.1719330 magnetization 0.0056492 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.347040 electrons x Angstroem Tr[quadrupol] -14421.383275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003523 eV added-field ion interaction -7.059444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14610E-02 rms(broyden)= 0.14606E-02 rms(prec ) = 0.17659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 11.1885 7.4131 5.8087 3.0970 2.0685 2.0685 1.6928 1.1655 1.1655 1.1125 0.8897 0.8897 0.8656 0.0086 0.4498 0.4498 0.6984 0.6511 0.6511 0.5996 0.5324 0.3845 0.3845 0.4062 0.4062 0.1641 0.1699 0.1768 0.1859 0.3565 0.3565 0.2180 0.3134 0.3012 0.2925 0.2379 0.2416 0.2474 0.2741 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58930326 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403035.70483771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35357864 PAW double counting = 61684.41575875 -60063.01379247 entropy T*S EENTRO = 0.00084844 eigenvalues EBANDS = -2466.52759751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97747330 eV energy without entropy = -416.97832174 energy(sigma->0) = -416.97775612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6384 total energy-change (2. order) : 0.9208976E-05 (-0.4828094E-06) number of electron 674.0000012 magnetization 0.0108539 augmentation part 200.1719330 magnetization 0.0056492 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.347148 electrons x Angstroem Tr[quadrupol] -14421.322483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003526 eV added-field ion interaction -8.097395 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55135070 Ewald energy TEWEN = 353060.95863197 -Hartree energ DENC = -403035.44225155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35338294 PAW double counting = 61684.38615402 -60062.98472985 entropy T*S EENTRO = 0.00084701 eigenvalues EBANDS = -2465.75148264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97746409 eV energy without entropy = -416.97831110 energy(sigma->0) = -416.97774643 -------------------------------------------------------------------------------------------------------- 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 -73.7277 2 -73.7198 3 -73.7321 4 -73.7177 5 -73.7281 6 -73.7145 7 -73.7261 8 -73.7181 9 -73.7253 10 -73.7227 11 -73.7269 12 -73.7254 13 -73.7204 14 -73.7157 15 -73.7251 16 -73.7196 17 -74.2465 18 -74.2441 19 -74.2446 20 -74.2384 21 -74.2350 22 -74.2408 23 -74.2339 24 -74.2465 25 -74.2460 26 -74.2435 27 -74.2356 28 -74.2419 29 -74.2456 30 -74.2510 31 -74.2339 32 -74.2580 33 -74.2875 34 -74.2366 35 -74.2746 36 -74.2527 37 -74.2332 38 -74.2436 39 -74.2386 40 -74.2473 41 -74.2424 42 -74.2470 43 -74.2429 44 -74.2358 45 -74.2267 46 -74.2450 47 -74.2641 48 -74.2345 49 -73.9247 50 -73.6998 51 -73.7821 52 -73.7062 53 -73.7518 54 -73.7375 55 -73.7414 56 -73.7521 57 -73.7205 58 -73.7355 59 -73.7449 60 -73.7267 61 -73.7689 62 -73.7101 63 -73.7514 64 -73.7567 65 -40.5712 66 -40.0868 67 -39.8297 68 -39.9999 69 -77.5025 70 -76.3405 71 -77.0948 72 -76.9394 73 -95.2568 E-fermi : -0.0763 XC(G=0): -5.1474 alpha+bet : -5.3958 Fermi energy: -0.0762861665 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7669 1.00000 2 -21.6512 1.00000 3 -21.3779 1.00000 4 -20.8273 1.00000 5 -10.9705 1.00000 6 -9.6799 1.00000 7 -9.2402 1.00000 8 -8.8474 1.00000 9 -8.3227 1.00000 10 -7.8574 1.00000 11 -7.8440 1.00000 12 -7.8394 1.00000 13 -7.8347 1.00000 14 -7.8328 1.00000 15 -7.8311 1.00000 16 -7.5612 1.00000 17 -7.2104 1.00000 18 -7.1530 1.00000 19 -7.1150 1.00000 20 -7.0089 1.00000 21 -6.9187 1.00000 22 -6.9111 1.00000 23 -6.9060 1.00000 24 -6.8026 1.00000 25 -6.7673 1.00000 26 -6.7650 1.00000 27 -6.7630 1.00000 28 -6.7580 1.00000 29 -6.7549 1.00000 30 -6.7469 1.00000 31 -6.7446 1.00000 32 -6.7421 1.00000 33 -6.6705 1.00000 34 -6.3035 1.00000 35 -6.3029 1.00000 36 -6.2995 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0.000 -0.000 0.000 0.000 0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72498 E6 (eV) : -19.9479 E8 (eV) : -17.7771 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388742.04714387903.31662************ -383.82364 -7.94566 131.42047 Hartree398984.97531398320.78833************ -236.40596 -3.25831 136.33896 E(xc) -2990.24720 -2990.86158 -3010.06819 -0.53403 0.02800 -0.04838 Local ************************805664.06663 597.90763 18.18359 -262.63178 n-local 308.26060 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-.275E+01 -.241E-02 -.456E-02 -.214E-02 ----------------------------------------------------------------------------------------------- -.413E+02 0.951E+01 -.106E+02 0.597E-12 -.398E-12 0.193E-10 0.413E+02 -.954E+01 0.128E+02 -.516E-02 0.281E-01 -.214E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01589 6.37221 0.01942 -0.001797 -0.000808 0.001773 9.63085 8.77078 0.01456 -0.001526 0.005200 -0.007848 8.24630 6.37222 0.02196 0.002798 0.004607 -0.000511 6.85952 8.77204 0.01729 -0.002379 0.001905 0.001693 12.40361 3.96928 0.02168 -0.001141 0.000462 -0.001350 11.01788 1.57003 0.02170 0.003716 -0.002380 0.017306 9.63169 3.97090 0.01850 0.002604 0.000703 0.008980 2.70203 1.57238 0.02006 0.009095 0.002463 0.004551 15.17475 8.77223 0.02173 -0.002548 0.001377 -0.005233 13.78721 6.37163 0.02013 -0.006128 0.000014 -0.008989 12.40219 8.77103 0.01856 -0.000606 -0.001290 -0.002656 5.47414 6.37183 0.02192 -0.002016 0.005940 -0.013122 8.24587 1.56905 0.02060 0.000915 -0.004729 0.010055 6.86005 3.97035 0.02127 0.001370 -0.003088 -0.016589 5.47285 1.56957 0.02216 -0.006263 -0.002888 0.008850 4.08703 3.96998 0.02084 -0.003297 -0.004450 0.006459 12.40211 7.16786 2.31490 -0.004111 -0.000005 -0.012471 11.01791 4.76818 2.31415 -0.004871 0.002963 -0.004797 9.63163 7.16950 2.31911 0.007476 0.001253 -0.017688 13.79196 4.76708 2.31971 -0.005060 -0.000892 -0.020293 11.01646 9.56933 2.31493 0.004959 -0.002982 -0.008357 4.09190 2.37282 2.32591 0.019472 -0.001286 0.021898 8.24754 9.57192 2.30970 0.009390 -0.001051 -0.006034 12.41232 2.37252 2.32484 0.001912 -0.011271 -0.018775 8.24454 4.76872 2.31676 0.017393 -0.014568 -0.028551 6.86085 7.16798 2.31680 0.005981 0.005230 -0.043904 5.47357 4.76776 2.31645 0.009749 -0.006155 -0.039449 15.17423 7.16549 2.31404 -0.006830 0.006338 -0.033605 9.63225 2.36918 2.31704 0.000795 -0.003131 -0.012108 13.78794 9.57048 2.31766 -0.005136 0.001958 -0.008022 6.85623 2.37053 2.31793 0.012812 -0.005222 -0.008817 16.56211 9.56830 2.31787 -0.001099 0.017939 -0.018805 5.47708 3.16679 4.58444 0.021357 0.013715 -0.003592 4.08783 5.56603 4.56726 0.000846 -0.000751 -0.057491 2.71312 3.16663 4.59613 -0.004106 -0.001099 -0.031504 12.39776 5.56088 4.56911 -0.000812 0.002089 -0.023487 6.86239 0.76607 4.57756 -0.017414 -0.004451 -0.014420 11.01783 7.96491 4.57230 0.004293 0.003809 -0.019909 4.08777 0.76074 4.57310 -0.001463 0.002924 -0.008673 13.79006 7.97056 4.56644 0.003923 0.006911 -0.027260 9.62998 5.56001 4.57912 0.024878 0.000730 -0.056974 8.25037 3.15768 4.56971 0.015658 -0.013245 -0.053237 6.86835 5.56538 4.56622 0.001617 0.032946 -0.102000 11.01989 3.16090 4.57210 0.027252 -0.018995 -0.044332 8.24436 7.96645 4.57111 -0.000249 0.042803 -0.062971 1.31657 0.76578 4.57203 0.020217 0.008212 -0.000097 5.47387 7.97191 4.56638 -0.002491 0.042576 -0.068470 9.63168 0.76678 4.57742 0.019310 0.000345 -0.024120 6.86404 3.94837 6.82462 -0.017016 0.062599 -0.011791 5.47119 1.54323 6.87073 -0.025817 -0.025030 0.048726 4.07323 3.97284 6.87881 -0.053784 0.025613 0.047102 8.25097 1.55096 6.88879 0.000815 -0.014114 -0.032979 5.48711 6.38907 6.81878 -0.027027 0.061405 -0.058411 15.17174 8.76525 6.87301 0.012110 0.006158 0.028074 13.77035 6.37376 6.84034 -0.000479 0.022588 0.019491 12.40101 8.76116 6.86888 -0.004815 -0.001719 0.040277 2.69971 1.54825 6.87168 0.003938 0.021763 0.050065 12.39275 3.95789 6.87211 0.016979 0.013937 0.037746 11.01705 1.55601 6.87090 0.019713 0.001015 0.044927 9.64874 3.95472 6.87192 0.060751 0.008330 -0.074619 9.63085 8.75424 6.86944 0.020582 0.049641 0.039774 8.26557 6.37386 6.87706 0.059931 0.088414 -0.091345 6.86631 8.76270 6.86982 -0.005995 0.038921 0.030532 11.01195 6.35665 6.87206 0.040704 0.026165 0.038956 8.03698 3.70540 9.24882 -0.871416 0.882025 -0.437735 7.98022 5.28375 9.06099 -1.263086 -1.284393 -0.045287 5.52888 4.65295 9.41050 0.052790 0.073721 -0.054777 4.60107 5.90115 9.36482 -0.103586 -0.234175 -0.098271 7.34940 4.45148 9.17176 2.042345 -0.070711 -0.408566 4.60249 4.92630 9.24072 -0.264619 -0.019382 0.369018 8.80437 4.04313 11.28384 0.309964 0.191208 0.412280 6.58750 5.24593 11.59862 0.719147 -0.535393 0.523048 7.40120 4.02863 11.64810 -0.890574 0.500738 0.438710 ----------------------------------------------------------------------------------- total drift: 0.000836 -0.001111 0.000968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7024442923 eV energy without entropy= -454.7032912978 energy(sigma->0) = -454.70272663 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.202 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.203 7.791 14 0.376 0.213 7.202 7.791 15 0.375 0.214 7.202 7.790 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.835 20 0.365 0.273 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.835 24 0.365 0.273 7.196 7.834 25 0.366 0.274 7.197 7.836 26 0.366 0.274 7.198 7.837 27 0.365 0.274 7.199 7.838 28 0.365 0.274 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.195 7.834 33 0.367 0.277 7.190 7.834 34 0.366 0.274 7.200 7.841 35 0.366 0.275 7.192 7.832 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.366 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.200 7.842 44 0.366 0.274 7.199 7.839 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.196 7.839 48 0.366 0.273 7.199 7.838 49 0.363 0.230 7.204 7.797 50 0.374 0.213 7.209 7.796 51 0.357 0.214 7.205 7.775 52 0.375 0.215 7.208 7.798 53 0.374 0.218 7.221 7.813 54 0.376 0.216 7.203 7.794 55 0.377 0.216 7.209 7.802 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.205 7.793 58 0.375 0.215 7.204 7.794 59 0.376 0.216 7.201 7.794 60 0.377 0.218 7.213 7.808 61 0.377 0.218 7.199 7.794 62 0.380 0.219 7.218 7.817 63 0.376 0.217 7.201 7.795 64 0.377 0.218 7.201 7.795 65 1.113 0.585 0.325 2.024 66 1.067 0.542 0.294 1.903 67 1.169 0.673 0.354 2.196 68 1.166 0.620 0.346 2.132 69 0.150 0.633 0.000 0.782 70 0.147 0.639 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.621 0.000 0.777 73 0.522 0.693 0.110 1.325 -------------------------------------------------- tot 29.33 21.27 462.28 512.89 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 0.01 0.01 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): 6459.787 User time (sec): 5104.152 System time (sec): 1355.635 Elapsed time (sec): 6464.636 Maximum memory used (kb): 212492. Average memory used (kb): N/A Minor page faults: 272016 Major page faults: 0 Voluntary context switches: 3434