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 13:20:33 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 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 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.81 5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.80 6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 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 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.81 11 0.662 0.914 0.001- 10 2.77 1 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.412 0.164 0.001- 11 2.77 8 2.77 16 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80 22 2.80 17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.746 0.497 0.080- 36 2.76 17 2.77 41 2.77 44 2.77 29 2.77 24 2.77 19 2.77 20 2.77 25 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77 18 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.81 21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 37 2.77 19 2.77 30 2.77 31 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 33 2.76 31 2.76 39 2.77 24 2.77 27 2.77 20 2.77 35 2.77 21 2.77 23 2.77 16 2.80 15 2.80 8 2.81 23 0.246 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 45 2.77 19 2.77 22 2.77 26 2.78 8 2.80 2 2.80 4 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 14 2.80 3 2.80 7 2.80 26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 33 2.77 16 2.80 14 2.80 12 2.80 28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.76 31 2.77 34 2.77 43 2.77 27 2.77 37 2.77 42 2.77 39 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78 20 2.78 44 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 31 2.77 40 2.77 21 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 56 2.79 61 2.79 64 2.80 39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.80 42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.77 33 2.77 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.76 27 2.76 41 2.76 26 2.76 53 2.77 45 2.77 33 2.77 42 2.77 34 2.78 47 2.78 49 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 23 2.77 38 2.77 41 2.78 63 2.79 61 2.79 62 2.82 46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.079 0.830 0.157- 53 2.76 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77 34 2.77 43 2.78 63 2.80 54 2.80 48 0.829 0.080 0.157- 42 2.76 30 2.77 37 2.77 32 2.77 44 2.77 40 2.77 29 2.77 47 2.77 46 2.77 59 2.79 54 2.80 52 2.81 49 0.414 0.411 0.235- 65 2.69 33 2.76 52 2.76 42 2.76 60 2.77 50 2.78 43 2.78 62 2.79 51 2.79 53 2.80 50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80 33 2.80 51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81 34 2.81 52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81 42 2.82 53 0.163 0.665 0.235- 63 2.75 68 2.75 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80 49 2.80 55 2.81 54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.80 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79 53 2.81 56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 52 2.77 61 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79 39 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79 36 2.80 59 0.913 0.162 0.236- 60 2.76 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 2.75 64 2.76 59 2.76 49 2.77 52 2.78 62 2.78 44 2.80 41 2.80 42 2.81 61 0.413 0.912 0.236- 62 2.75 63 2.77 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.414 0.663 0.237- 66 2.48 64 2.75 61 2.75 53 2.77 63 2.77 60 2.78 49 2.79 41 2.80 45 2.82 43 2.82 63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80 46 2.80 64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.527 0.385 0.319- 69 0.98 66 1.58 49 2.69 66 0.441 0.548 0.313- 69 0.98 65 1.58 62 2.48 67 0.257 0.482 0.324- 70 0.98 68 1.56 68 0.107 0.612 0.322- 70 0.98 67 1.56 53 2.75 69 0.433 0.465 0.318- 65 0.98 66 0.98 70 0.159 0.511 0.317- 68 0.98 67 0.98 71 0.583 0.422 0.388- 72 0.320 0.546 0.399- 73 0.455 0.425 0.400- 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) 0.661926800 0.663740440 0.000647400 0.412084300 0.913542610 0.000516420 0.412095140 0.663709200 0.000722370 0.162051190 0.913694450 0.000572260 0.912171050 0.413491260 0.000714970 0.912111980 0.163615850 0.000677210 0.662095820 0.413634720 0.000598520 0.161947770 0.163792410 0.000664270 0.912032410 0.913711800 0.000716680 0.911935420 0.663695530 0.000681490 0.662024780 0.913598660 0.000622610 0.162071550 0.663685090 0.000734890 0.662172280 0.163516130 0.000659550 0.412132930 0.413601240 0.000721960 0.412073970 0.163570850 0.000722190 0.162048500 0.413580080 0.000674320 0.745521650 0.746631580 0.079709200 0.745642890 0.496724860 0.079661250 0.495496230 0.746810780 0.079851930 0.995911840 0.496640160 0.079899850 0.495405660 0.996755320 0.079699200 0.245503590 0.247243710 0.080002250 0.245529400 0.997027360 0.079534090 0.996074660 0.247254810 0.080030560 0.495292690 0.496867990 0.079774650 0.245607900 0.746647240 0.079799550 0.245411850 0.496720250 0.079842320 0.995728090 0.746321300 0.079724690 0.745558340 0.246832980 0.079749120 0.745432260 0.996839300 0.079777150 0.494975780 0.247041740 0.079805340 0.995732230 0.996556370 0.079787270 0.329060380 0.329877220 0.157713820 0.079036420 0.579780250 0.157273780 0.080012070 0.329970420 0.158168500 0.828868370 0.579287130 0.157245760 0.579270270 0.079888430 0.157463730 0.579133500 0.829609670 0.157329730 0.329222450 0.079345040 0.157337620 0.828948240 0.830096370 0.157152330 0.579185680 0.579157080 0.157544900 0.579651370 0.329129320 0.157271600 0.329705940 0.579524470 0.157304660 0.829323720 0.329401590 0.157346750 0.328938280 0.829711870 0.157315990 0.078929640 0.079796010 0.157281740 0.078855930 0.830050420 0.157231260 0.828886850 0.079913210 0.157499360 0.414238520 0.411027100 0.235107350 0.413401220 0.160889800 0.236307890 0.161116230 0.413634330 0.236810810 0.663394050 0.161884300 0.237106110 0.162641810 0.665220410 0.234890200 0.912147730 0.912914560 0.236419780 0.910336250 0.663774590 0.235421530 0.662516560 0.912470840 0.236297770 0.163040060 0.161144200 0.236355300 0.911766610 0.412227790 0.236383200 0.912787680 0.162120610 0.236357450 0.663984780 0.411979860 0.236646030 0.412986340 0.911686850 0.236321310 0.413704800 0.662915290 0.237061030 0.163170350 0.912525500 0.236322990 0.662375270 0.662073810 0.236406470 0.527210060 0.384670730 0.319211730 0.441139400 0.547867130 0.312579530 0.256874410 0.482413250 0.323970420 0.107457540 0.612182130 0.322381000 0.433198150 0.464814910 0.317608430 0.159279600 0.511472430 0.317273090 0.583402220 0.421779590 0.388394410 0.319839850 0.546425100 0.398633070 0.455324620 0.424569730 0.399737410 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) 0.66192680 0.66374044 0.00064740 0.41208430 0.91354261 0.00051642 0.41209514 0.66370920 0.00072237 0.16205119 0.91369445 0.00057226 0.91217105 0.41349126 0.00071497 0.91211198 0.16361585 0.00067721 0.66209582 0.41363472 0.00059852 0.16194777 0.16379241 0.00066427 0.91203241 0.91371180 0.00071668 0.91193542 0.66369553 0.00068149 0.66202478 0.91359866 0.00062261 0.16207155 0.66368509 0.00073489 0.66217228 0.16351613 0.00065955 0.41213293 0.41360124 0.00072196 0.41207397 0.16357085 0.00072219 0.16204850 0.41358008 0.00067432 0.74552165 0.74663158 0.07970920 0.74564289 0.49672486 0.07966125 0.49549623 0.74681078 0.07985193 0.99591184 0.49664016 0.07989985 0.49540566 0.99675532 0.07969920 0.24550359 0.24724371 0.08000225 0.24552940 0.99702736 0.07953409 0.99607466 0.24725481 0.08003056 0.49529269 0.49686799 0.07977465 0.24560790 0.74664724 0.07979955 0.24541185 0.49672025 0.07984232 0.99572809 0.74632130 0.07972469 0.74555834 0.24683298 0.07974912 0.74543226 0.99683930 0.07977715 0.49497578 0.24704174 0.07980534 0.99573223 0.99655637 0.07978727 0.32906038 0.32987722 0.15771382 0.07903642 0.57978025 0.15727378 0.08001207 0.32997042 0.15816850 0.82886837 0.57928713 0.15724576 0.57927027 0.07988843 0.15746373 0.57913350 0.82960967 0.15732973 0.32922245 0.07934504 0.15733762 0.82894824 0.83009637 0.15715233 0.57918568 0.57915708 0.15754490 0.57965137 0.32912932 0.15727160 0.32970594 0.57952447 0.15730466 0.82932372 0.32940159 0.15734675 0.32893828 0.82971187 0.15731599 0.07892964 0.07979601 0.15728174 0.07885593 0.83005042 0.15723126 0.82888685 0.07991321 0.15749936 0.41423852 0.41102710 0.23510735 0.41340122 0.16088980 0.23630789 0.16111623 0.41363433 0.23681081 0.66339405 0.16188430 0.23710611 0.16264181 0.66522041 0.23489020 0.91214773 0.91291456 0.23641978 0.91033625 0.66377459 0.23542153 0.66251656 0.91247084 0.23629777 0.16304006 0.16114420 0.23635530 0.91176661 0.41222779 0.23638320 0.91278768 0.16212061 0.23635745 0.66398478 0.41197986 0.23664603 0.41298634 0.91168685 0.23632131 0.41370480 0.66291529 0.23706103 0.16317035 0.91252550 0.23632299 0.66237527 0.66207381 0.23640647 0.52721006 0.38467073 0.31921173 0.44113940 0.54786713 0.31257953 0.25687441 0.48241325 0.32397042 0.10745754 0.61218213 0.32238100 0.43319815 0.46481491 0.31760843 0.15927960 0.51147243 0.31727309 0.58340222 0.42177959 0.38839441 0.31983985 0.54642510 0.39863307 0.45532462 0.42456973 0.39973741 position of ions in cartesian coordinates (Angst): 11.01812729 6.37292810 0.01880853 9.63291435 8.77141277 0.01500325 8.24809567 6.37262815 0.02098659 6.86166416 8.77287067 0.01662553 12.40531642 3.97015145 0.02077160 11.01948983 1.57096357 0.01967458 9.63355280 3.97152889 0.01738845 2.70347355 1.57265881 0.01929865 15.17672658 8.77303725 0.02082128 13.78969872 6.37249690 0.01979893 12.40428998 8.77195094 0.01808832 5.47597566 6.37239666 0.02135033 8.24788076 1.57000610 0.01916152 6.86205382 3.97120743 0.02097468 5.47536933 1.57053150 0.02098136 4.08927564 3.97100426 0.01959062 12.40443781 7.16881041 2.31574447 11.02043673 4.76932190 2.31435141 9.63342455 7.17053101 2.31989113 13.79467384 4.76850865 2.32128332 11.01797532 9.57038265 2.31545395 4.09245657 2.37391952 2.32425828 8.24913044 9.57299465 2.31065711 12.41402395 2.37402610 2.32508076 8.24562272 4.77069617 2.31764596 6.86203123 7.16896077 2.31836936 5.47440003 4.76927764 2.31961193 15.17673139 7.16583125 2.31619450 9.63423635 2.36997588 2.31690425 13.79046059 9.57118898 2.31771859 6.85721000 2.37198030 2.31853757 16.56394274 9.56847242 2.31801260 5.47691696 3.16732819 4.58196679 4.09025130 5.56678127 4.56918257 2.71626008 3.16822305 4.59517634 12.40082901 5.56204656 4.56836852 6.86516860 0.76705168 4.57470107 11.01969400 7.96552758 4.57080805 4.08990135 0.76183430 4.57103727 13.79206285 7.97020064 4.56565415 9.63190125 5.56079788 4.57705926 8.25104808 3.16014720 4.56911923 6.86798112 5.56432539 4.57007971 11.02064959 3.16276141 4.57130252 8.24637134 7.96650885 4.57040887 1.31743011 0.76616431 4.56941382 5.47561025 7.96975945 4.56794726 9.63277985 0.76728961 4.57573621 6.87112867 3.94649173 6.83043547 5.47522215 1.54478930 6.86531405 4.07924039 3.97152514 6.87992509 8.25238043 1.55433802 6.88850427 5.49080904 6.38713809 6.82412674 15.17358566 8.76538252 6.86856472 13.77240715 6.37325599 6.83956315 12.40349029 8.76112213 6.86502004 2.70090344 1.54723193 6.86669142 12.39382845 3.95802020 6.86750199 11.01869246 1.55660696 6.86675389 9.64532188 3.95563969 6.87513783 9.63262786 8.75359462 6.86570393 8.26154081 6.36500539 6.88719458 6.86759216 8.76164695 6.86575274 11.01386056 6.35692589 6.86817804 7.97752755 3.69343008 9.27387052 7.92794180 5.26036628 9.08118912 5.52217415 4.63190846 9.41212194 4.58497158 5.87788910 9.36594546 7.37950218 4.46293735 9.22729079 4.60123841 4.91092124 9.21754835 8.80623546 4.04973215 11.28379420 6.57511209 5.24652057 11.58125197 7.40171901 4.07652178 11.61333571 -------------------------------------------------------------------------------------------------------- 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) : 0.4230099E+04 (-0.2538828E+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 239, dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem Tr[quadrupol] -14427.592761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634226 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403605.44928030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03012000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00002510 eigenvalues EBANDS = 2468.88271382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.09864534 eV energy without entropy = 4230.09862024 energy(sigma->0) = 4230.09863697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4333535E+04 (-0.3929079E+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 239, dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem Tr[quadrupol] -14427.592761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634226 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403605.44928030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03012000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00280098 eigenvalues EBANDS = -1864.65511390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.43640651 eV energy without entropy = -103.43920749 energy(sigma->0) = -103.43734017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3230754E+03 (-0.3019103E+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 239, dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem Tr[quadrupol] -14427.592761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634226 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403605.44928030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03012000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00945740 eigenvalues EBANDS = -2187.73712510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.51176129 eV energy without entropy = -426.52121869 energy(sigma->0) = -426.51491375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8527156E+01 (-0.8428184E+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 239, dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem Tr[quadrupol] -14427.592761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634226 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403605.44928030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03012000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01143463 eigenvalues EBANDS = -2196.26625859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03891755 eV energy without entropy = -435.05035217 energy(sigma->0) = -435.04272909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.2874419E+00 (-0.2867368E+00) number of electron 674.0000012 magnetization 69.8792008 augmentation part 188.3842993 magnetization 53.5895306 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem Tr[quadrupol] -14427.592761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10031E+02 rms(broyden)= 0.10030E+02 rms(prec ) = 0.10105E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634226 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403605.44928030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03012000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01152840 eigenvalues EBANDS = -2196.55379422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.32635940 eV energy without entropy = -435.33788781 energy(sigma->0) = -435.33020221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4711728E+02 (-0.1103247E+02) number of electron 674.0000013 magnetization 67.0528617 augmentation part 199.4334432 magnetization 50.3245059 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.746227 electrons x Angstroem Tr[quadrupol] -14414.131390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016291 eV added-field ion interaction 8.515719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72038E+01 rms(broyden)= 0.72032E+01 rms(prec ) = 0.76821E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 0.9276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.15169938 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -402766.98028309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24525053 PAW double counting = 52142.18767284 -50434.10813903 entropy T*S EENTRO = 0.01945417 eigenvalues EBANDS = -2910.85153210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.20907655 eV energy without entropy = -388.22853072 energy(sigma->0) = -388.21556128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.3841903E+03 (-0.4091541E+02) number of electron 674.0000012 magnetization 65.4810046 augmentation part 182.4719782 magnetization 47.3230929 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.271850 electrons x Angstroem Tr[quadrupol] -14433.523837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.150772 eV added-field ion interaction -127.710729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14560E+02 rms(broyden)= 0.14560E+02 rms(prec ) = 0.19353E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6218 1.0886 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.79077021 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403622.29454370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.66612483 PAW double counting = 56249.79399547 -54575.91099843 entropy T*S EENTRO = 0.00764657 eigenvalues EBANDS = -2260.57916602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -772.39937033 eV energy without entropy = -772.40701690 energy(sigma->0) = -772.40191919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10037 total energy-change (2. order) : 0.2759895E+03 (-0.1088215E+02) number of electron 674.0000013 magnetization 62.7327691 augmentation part 196.0827873 magnetization 50.3232360 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.127043 electrons x Angstroem Tr[quadrupol] -14432.490369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.132358 eV added-field ion interaction 62.350776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90699E+01 rms(broyden)= 0.90695E+01 rms(prec ) = 0.10278E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6370 1.4155 0.3290 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.87068906 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403377.18454357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.69233907 PAW double counting = 58257.51757462 -56608.16662350 entropy T*S EENTRO = -0.02359888 eigenvalues EBANDS = -2396.24249122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.40985367 eV energy without entropy = -496.38625479 energy(sigma->0) = -496.40198738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.8078965E+02 (-0.6887992E+01) number of electron 674.0000013 magnetization 60.2234364 augmentation part 200.0321301 magnetization 48.7561639 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.557535 electrons x Angstroem Tr[quadrupol] -14412.068668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009094 eV added-field ion interaction -11.352825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57150E+01 rms(broyden)= 0.57146E+01 rms(prec ) = 0.76715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 1.7117 0.6300 0.3868 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.29035194 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -402763.35466333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.61169767 PAW double counting = 60964.73930875 -59344.08906573 entropy T*S EENTRO = -0.02400888 eigenvalues EBANDS = -2831.92062646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62020529 eV energy without entropy = -415.59619641 energy(sigma->0) = -415.61220233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) : 0.4081218E+02 (-0.3781629E+01) number of electron 674.0000013 magnetization 58.1564776 augmentation part 200.4478401 magnetization 42.4932163 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.399422 electrons x Angstroem Tr[quadrupol] -14430.984305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057292 eV added-field ion interaction -45.197090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30563E+01 rms(broyden)= 0.30562E+01 rms(prec ) = 0.40370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7248 1.9200 0.5922 0.5922 0.3934 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.39788856 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403228.05569733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70982609 PAW double counting = 61408.05620944 -59781.20204814 entropy T*S EENTRO = 0.02122603 eigenvalues EBANDS = -2300.86222593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.80802054 eV energy without entropy = -374.82924657 energy(sigma->0) = -374.81509589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) :-0.1808462E+02 (-0.2016988E+01) number of electron 674.0000013 magnetization 56.5939772 augmentation part 200.4744303 magnetization 41.1086088 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.588802 electrons x Angstroem Tr[quadrupol] -14437.086759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010142 eV added-field ion interaction 22.530026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45696E+01 rms(broyden)= 0.45690E+01 rms(prec ) = 0.60860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 2.1988 0.7055 0.4568 0.4568 0.1272 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.17215496 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403319.60419192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02810633 PAW double counting = 62086.92284849 -60464.44163013 entropy T*S EENTRO = -0.02275184 eigenvalues EBANDS = -2290.07397871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.89264207 eV energy without entropy = -392.86989023 energy(sigma->0) = -392.88505813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9923 total energy-change (2. order) : 0.1623721E+02 (-0.5790469E+00) number of electron 674.0000013 magnetization 55.8360440 augmentation part 200.7717168 magnetization 40.7406687 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.666938 electrons x Angstroem Tr[quadrupol] -14431.436101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013013 eV added-field ion interaction 23.529951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28044E+01 rms(broyden)= 0.28043E+01 rms(prec ) = 0.35136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6549 2.0110 0.6712 0.6712 0.4187 0.4187 0.1268 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.16920922 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403212.27085622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.65917726 PAW double counting = 62740.89277473 -61125.83083293 entropy T*S EENTRO = -0.00764370 eigenvalues EBANDS = -2374.39406393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.65543483 eV energy without entropy = -376.64779113 energy(sigma->0) = -376.65288693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) : 0.2804691E+01 (-0.2964492E+00) number of electron 674.0000013 magnetization 54.7557272 augmentation part 201.2218801 magnetization 38.7008181 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.641498 electrons x Angstroem Tr[quadrupol] -14426.994385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012039 eV added-field ion interaction 16.890480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20657E+01 rms(broyden)= 0.20657E+01 rms(prec ) = 0.26584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6365 2.0810 0.6313 0.6313 0.6238 0.3710 0.3710 0.1269 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.53071234 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403112.31654092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.60108300 PAW double counting = 62321.19465177 -60701.77320270 entropy T*S EENTRO = 0.00127379 eigenvalues EBANDS = -2469.21552172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.85074368 eV energy without entropy = -373.85201747 energy(sigma->0) = -373.85116828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) :-0.1037710E+01 (-0.1621200E+00) number of electron 674.0000013 magnetization 53.2064722 augmentation part 201.1252411 magnetization 37.4330299 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.562660 electrons x Angstroem Tr[quadrupol] -14424.066274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009262 eV added-field ion interaction 19.850961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12698E+01 rms(broyden)= 0.12696E+01 rms(prec ) = 0.13352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6327 2.1360 0.7526 0.7526 0.6133 0.3891 0.3891 0.1269 0.2961 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.49397042 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403056.40319516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.43064840 PAW double counting = 62498.62455306 -60880.59373076 entropy T*S EENTRO = -0.01420463 eigenvalues EBANDS = -2524.55329538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.88845330 eV energy without entropy = -374.87424867 energy(sigma->0) = -374.88371842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) :-0.4690411E+01 (-0.1138543E+00) number of electron 674.0000013 magnetization 51.1308018 augmentation part 201.0792355 magnetization 35.9303024 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.486290 electrons x Angstroem Tr[quadrupol] -14422.016337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006918 eV added-field ion interaction 14.254785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15648E+01 rms(broyden)= 0.15647E+01 rms(prec ) = 0.18918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6484 2.0553 0.8244 0.8244 0.6961 0.6961 0.3887 0.3887 0.1269 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.90013757 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403039.96972023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30024116 PAW double counting = 62694.80280212 -61078.05039310 entropy T*S EENTRO = -0.01690376 eigenvalues EBANDS = -2535.67182863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.57886411 eV energy without entropy = -379.56196035 energy(sigma->0) = -379.57322953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.2781602E+01 (-0.1322035E+00) number of electron 674.0000013 magnetization 49.2300147 augmentation part 200.5858443 magnetization 33.6464632 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.284846 electrons x Angstroem Tr[quadrupol] -14424.779556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002374 eV added-field ion interaction 7.499920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13546E+01 rms(broyden)= 0.13546E+01 rms(prec ) = 0.16604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 1.9311 1.0660 1.0660 0.7201 0.7201 0.4751 0.3652 0.3652 0.1269 0.2670 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.14981743 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403130.55958222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.84734909 PAW double counting = 62621.92214658 -61002.45022426 entropy T*S EENTRO = -0.00698154 eigenvalues EBANDS = -2442.38979167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36046584 eV energy without entropy = -382.35348430 energy(sigma->0) = -382.35813866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.2979469E+01 (-0.1266147E+00) number of electron 674.0000013 magnetization 45.9879876 augmentation part 200.2341785 magnetization 30.6867179 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.125514 electrons x Angstroem Tr[quadrupol] -14427.551562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction 3.304749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10105E+01 rms(broyden)= 0.10104E+01 rms(prec ) = 0.12014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.9038 1.9038 1.0684 0.6871 0.6871 0.6609 0.3675 0.3675 0.1269 0.2831 0.2438 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95655905 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403208.43273857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54277484 PAW double counting = 62547.37545696 -60926.08109856 entropy T*S EENTRO = -0.00522030 eigenvalues EBANDS = -2362.82246948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.33993531 eV energy without entropy = -385.33471501 energy(sigma->0) = -385.33819521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.5596445E+01 (-0.1681754E+00) number of electron 674.0000013 magnetization 43.6651889 augmentation part 200.1003748 magnetization 28.9457771 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.060805 electrons x Angstroem Tr[quadrupol] -14429.548856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -3.052305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73276E+00 rms(broyden)= 0.73274E+00 rms(prec ) = 0.87319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 2.0661 2.0661 1.1100 0.6805 0.6805 0.6976 0.3799 0.3799 0.4022 0.1269 0.2610 0.2610 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59985820 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403262.28309631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.47044872 PAW double counting = 62478.24257531 -60856.20477490 entropy T*S EENTRO = -0.00336179 eigenvalues EBANDS = -2304.88483027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.93638031 eV energy without entropy = -390.93301851 energy(sigma->0) = -390.93525971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.3280336E+01 (-0.8143608E-01) number of electron 674.0000013 magnetization 40.8065394 augmentation part 200.2080372 magnetization 26.8427285 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.057612 electrons x Angstroem Tr[quadrupol] -14429.240532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -3.235808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77465E+00 rms(broyden)= 0.77463E+00 rms(prec ) = 0.96846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 2.3035 2.0594 0.9748 0.9748 0.7399 0.7399 0.5033 0.3783 0.3783 0.1269 0.3799 0.2673 0.2390 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41636553 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403249.62614812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.14399973 PAW double counting = 62468.24916785 -60846.83967945 entropy T*S EENTRO = -0.00951300 eigenvalues EBANDS = -2317.67770935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.21671607 eV energy without entropy = -394.20720306 energy(sigma->0) = -394.21354506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11423 total energy-change (2. order) :-0.3490270E+01 (-0.1238813E+00) number of electron 674.0000013 magnetization 39.2358544 augmentation part 200.3836761 magnetization 26.5498419 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.035515 electrons x Angstroem Tr[quadrupol] -14428.476697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.994752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86832E+00 rms(broyden)= 0.86832E+00 rms(prec ) = 0.10702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 2.3707 2.0590 1.0159 1.0159 0.7667 0.7667 0.5030 0.5030 0.3706 0.3706 0.1269 0.2883 0.2487 0.2487 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64698610 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403216.64687214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.77664478 PAW double counting = 62391.86537459 -60770.72222093 entropy T*S EENTRO = -0.01527192 eigenvalues EBANDS = -2356.73842745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.70698624 eV energy without entropy = -397.69171432 energy(sigma->0) = -397.70189560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.1277281E+01 (-0.3865001E-01) number of electron 674.0000013 magnetization 37.1307508 augmentation part 200.4170566 magnetization 25.0973177 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.073741 electrons x Angstroem Tr[quadrupol] -14428.326206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction 4.141706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86036E+00 rms(broyden)= 0.86036E+00 rms(prec ) = 0.10586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7375 2.4847 2.1059 1.1274 1.1274 0.7180 0.7180 0.6834 0.6834 0.3733 0.3733 0.1269 0.3407 0.2611 0.2611 0.1920 0.2232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.79381748 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403207.95630209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.97829679 PAW double counting = 62347.12516383 -60725.87286181 entropy T*S EENTRO = -0.01590718 eigenvalues EBANDS = -2368.16327548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.98426771 eV energy without entropy = -398.96836053 energy(sigma->0) = -398.97896532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.1823783E+01 (-0.5297559E-01) number of electron 674.0000013 magnetization 33.0178984 augmentation part 200.3793195 magnetization 21.8314480 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.097996 electrons x Angstroem Tr[quadrupol] -14428.521575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction 5.504034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84081E+00 rms(broyden)= 0.84081E+00 rms(prec ) = 0.10238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8157 3.2766 2.2502 1.4317 1.4317 0.7039 0.7039 0.7220 0.7220 0.5256 0.3753 0.3753 0.1269 0.3230 0.2639 0.2446 0.1926 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.15602374 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403209.44969765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.74414461 PAW double counting = 62300.52525131 -60679.07439737 entropy T*S EENTRO = -0.01517752 eigenvalues EBANDS = -2368.82099852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.80805064 eV energy without entropy = -400.79287312 energy(sigma->0) = -400.80299147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12431 total energy-change (2. order) :-0.2859682E+01 (-0.1259205E+00) number of electron 674.0000013 magnetization 28.4605820 augmentation part 200.2682870 magnetization 18.9965014 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.086515 electrons x Angstroem Tr[quadrupol] -14429.450130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 4.342947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70881E+00 rms(broyden)= 0.70880E+00 rms(prec ) = 0.82388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 4.4512 2.3063 1.5250 1.5250 0.7153 0.7153 0.7471 0.7471 0.6184 0.3739 0.3739 0.3805 0.1269 0.2879 0.2643 0.2441 0.1922 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.99499872 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403224.18176029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.69234654 PAW double counting = 62194.08438450 -60572.06489954 entropy T*S EENTRO = -0.02282278 eigenvalues EBANDS = -2354.29678013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.66773222 eV energy without entropy = -403.64490945 energy(sigma->0) = -403.66012463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12489 total energy-change (2. order) :-0.3093046E+01 (-0.1076483E+00) number of electron 674.0000013 magnetization 26.4969642 augmentation part 200.1994309 magnetization 18.8456041 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.011384 electrons x Angstroem Tr[quadrupol] -14430.711251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.537519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56004E+00 rms(broyden)= 0.56003E+00 rms(prec ) = 0.60544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 4.7859 2.3150 1.5623 1.5623 0.7188 0.7188 0.7750 0.7750 0.5507 0.3728 0.3728 0.3832 0.1269 0.2909 0.2909 0.2595 0.2433 0.1926 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18978577 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403239.72038836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.22552679 PAW double counting = 62071.21826531 -60448.63631460 entropy T*S EENTRO = -0.02655809 eigenvalues EBANDS = -2336.13789595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.76077838 eV energy without entropy = -406.73422029 energy(sigma->0) = -406.75192569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.1817081E+01 (-0.2140428E-01) number of electron 674.0000013 magnetization 25.1846681 augmentation part 200.1536327 magnetization 18.4236884 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.046576 electrons x Angstroem Tr[quadrupol] -14431.326635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -2.060123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52680E+00 rms(broyden)= 0.52679E+00 rms(prec ) = 0.55924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8367 4.8411 2.3280 1.5755 1.5755 0.7199 0.7199 0.7767 0.7767 0.5347 0.3713 0.3713 0.3565 0.1269 0.2989 0.2989 0.2595 0.2444 0.1938 0.1955 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59208403 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403247.85258968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65167170 PAW double counting = 62032.88982578 -60410.14018859 entropy T*S EENTRO = -0.02876509 eigenvalues EBANDS = -2325.81669843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.57785952 eV energy without entropy = -408.54909443 energy(sigma->0) = -408.56827116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10735 total energy-change (2. order) :-0.9493945E+00 (-0.8996259E-02) number of electron 674.0000013 magnetization 24.4475645 augmentation part 200.1320056 magnetization 18.3291101 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.110399 electrons x Angstroem Tr[quadrupol] -14431.718276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction -9.165176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51957E+00 rms(broyden)= 0.51957E+00 rms(prec ) = 0.55071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8165 4.8021 2.3009 1.5595 1.5595 0.7196 0.7196 0.7815 0.7815 0.3529 0.4807 0.3734 0.3734 0.3991 0.3991 0.1269 0.3422 0.2613 0.2441 0.1929 0.1958 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48673787 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403253.73252577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84419727 PAW double counting = 62011.11861185 -60388.27127883 entropy T*S EENTRO = -0.02995093 eigenvalues EBANDS = -2313.06984624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52725403 eV energy without entropy = -409.49730310 energy(sigma->0) = -409.51727039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.3552696E+00 (-0.2921505E-02) number of electron 674.0000013 magnetization 25.5951953 augmentation part 200.1201988 magnetization 19.8579162 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.131361 electrons x Angstroem Tr[quadrupol] -14431.966699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction -8.553798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51412E+00 rms(broyden)= 0.51412E+00 rms(prec ) = 0.53992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8682 4.7332 1.9574 2.1856 1.4939 1.4939 0.7218 0.7218 0.7927 0.7927 0.6160 0.6160 0.3748 0.3748 0.4299 0.1269 0.3303 0.2730 0.2642 0.2439 0.1922 0.1952 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.09796766 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403257.03540558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53929220 PAW double counting = 61998.49077957 -60375.58573186 entropy T*S EENTRO = -0.02969433 eigenvalues EBANDS = -2310.48653204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88252364 eV energy without entropy = -409.85282931 energy(sigma->0) = -409.87262553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) : 0.3765186E+00 (-0.2621067E-02) number of electron 674.0000013 magnetization 29.1127765 augmentation part 200.1386553 magnetization 22.7371157 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.099658 electrons x Angstroem Tr[quadrupol] -14431.579708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -9.165470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51344E+00 rms(broyden)= 0.51344E+00 rms(prec ) = 0.54541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 5.1033 3.6949 2.1596 1.4468 1.4468 0.9764 0.9764 0.7201 0.7201 0.6809 0.6809 0.6146 0.3744 0.3744 0.3641 0.1269 0.3035 0.2655 0.2546 0.2437 0.1923 0.1950 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48651024 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403252.02870407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.86832526 PAW double counting = 62017.87452084 -60395.06800562 entropy T*S EENTRO = -0.02942451 eigenvalues EBANDS = -2314.73602791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50600502 eV energy without entropy = -409.47658051 energy(sigma->0) = -409.49619685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14119 total energy-change (2. order) : 0.4525659E-01 (-0.1785551E-01) number of electron 674.0000013 magnetization 31.7072272 augmentation part 200.1799195 magnetization 23.1991460 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.003647 electrons x Angstroem Tr[quadrupol] -14431.002530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.248363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45453E+00 rms(broyden)= 0.45452E+00 rms(prec ) = 0.46077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 5.4154 5.2026 2.2280 1.3795 1.3795 1.1801 1.1801 0.7176 0.7176 0.6910 0.6910 0.6187 0.3744 0.3744 0.3953 0.1269 0.3387 0.3116 0.2604 0.2535 0.2428 0.1923 0.1950 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90063334 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403240.54248605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18356726 PAW double counting = 62051.04330279 -60428.40613806 entropy T*S EENTRO = -0.01521573 eigenvalues EBANDS = -2335.75121274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46074843 eV energy without entropy = -409.44553271 energy(sigma->0) = -409.45567652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14087 total energy-change (2. order) :-0.1119819E+01 (-0.1493634E-01) number of electron 674.0000013 magnetization 32.9789930 augmentation part 200.1871353 magnetization 23.4372480 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.066645 electrons x Angstroem Tr[quadrupol] -14430.574524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 3.743164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54169E+00 rms(broyden)= 0.54168E+00 rms(prec ) = 0.58377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 5.8232 5.1405 2.2424 1.3582 1.3582 1.2081 1.2081 0.7175 0.7175 0.6923 0.6923 0.6143 0.3744 0.3744 0.3939 0.1269 0.3342 0.3139 0.2587 0.2550 0.2425 0.1923 0.1950 0.1690 0.0792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.39530502 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403230.58499503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55386568 PAW double counting = 62046.08910499 -60423.33826956 entropy T*S EENTRO = -0.01083411 eigenvalues EBANDS = -2349.81154528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58056755 eV energy without entropy = -410.56973344 energy(sigma->0) = -410.57695618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.9486135E-01 (-0.1324023E-02) number of electron 674.0000013 magnetization 24.0091074 augmentation part 200.1936757 magnetization 14.1155347 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.099198 electrons x Angstroem Tr[quadrupol] -14430.180939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction 4.979607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56955E+00 rms(broyden)= 0.56955E+00 rms(prec ) = 0.61120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 6.2296 2.1347 1.8870 1.8870 1.5093 1.5093 1.1252 1.1252 0.7181 0.7181 0.6981 0.6981 0.6098 0.4895 0.3744 0.3744 0.3568 0.1269 0.3079 0.2593 0.2593 0.2431 0.1923 0.1949 0.2124 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.63158954 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403224.43455088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54603068 PAW double counting = 62055.09337585 -60432.35951050 entropy T*S EENTRO = -0.01105125 eigenvalues EBANDS = -2357.26811309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67542889 eV energy without entropy = -410.66437764 energy(sigma->0) = -410.67174514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15704 total energy-change (2. order) :-0.1085266E+01 (-0.5379810E-01) number of electron 674.0000013 magnetization 15.6852976 augmentation part 200.1210802 magnetization 9.2117885 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.141095 electrons x Angstroem Tr[quadrupol] -14433.344895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction -5.819845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57089E+00 rms(broyden)= 0.57087E+00 rms(prec ) = 0.65038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 8.1694 2.4617 2.4617 2.0926 1.6232 1.6232 1.1438 1.1438 0.7183 0.7183 0.7126 0.7126 0.5667 0.5667 0.3744 0.3744 0.1269 0.3712 0.3712 0.3062 0.2649 0.2438 0.2528 0.1691 0.1952 0.1922 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83184364 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403273.06999234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31236097 PAW double counting = 61974.50761734 -60351.48825033 entropy T*S EENTRO = -0.02454760 eigenvalues EBANDS = -2297.95652692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76069450 eV energy without entropy = -411.73614689 energy(sigma->0) = -411.75251196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15667 total energy-change (2. order) :-0.3244151E+00 (-0.4266454E-01) number of electron 674.0000013 magnetization 5.5462804 augmentation part 199.9894207 magnetization 2.7521741 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.409368 electrons x Angstroem Tr[quadrupol] -14436.467264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004903 eV added-field ion interaction -15.664137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59725E+00 rms(broyden)= 0.59722E+00 rms(prec ) = 0.65923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 11.8331 2.7099 2.7099 2.1442 1.6430 1.6430 1.1420 1.1420 0.7181 0.7181 0.6684 0.6684 0.5888 0.5521 0.5521 0.3744 0.3744 0.1269 0.3649 0.3178 0.3048 0.2626 0.2523 0.2433 0.1691 0.1951 0.1923 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.98323153 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403317.46196841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05080120 PAW double counting = 61906.27215687 -60282.96288710 entropy T*S EENTRO = -0.00707011 eigenvalues EBANDS = -2244.08617434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08510960 eV energy without entropy = -412.07803949 energy(sigma->0) = -412.08275290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15774 total energy-change (2. order) :-0.1193466E+01 (-0.4035318E-01) number of electron 674.0000013 magnetization 2.8996875 augmentation part 199.9576833 magnetization 1.9625884 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.671132 electrons x Angstroem Tr[quadrupol] -14439.711343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013177 eV added-field ion interaction -15.668341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44710E+00 rms(broyden)= 0.44707E+00 rms(prec ) = 0.50060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1766 12.9308 2.6402 2.6402 2.1463 1.6886 1.6886 1.0675 1.0675 0.7182 0.7182 0.7165 0.7165 0.6607 0.5014 0.5014 0.3744 0.3744 0.1269 0.3666 0.3666 0.3028 0.3028 0.2648 0.2438 0.2528 0.1951 0.1923 0.1691 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.97075330 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403348.81481924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93399010 PAW double counting = 61801.39726213 -60177.79112099 entropy T*S EENTRO = 0.01119392 eigenvalues EBANDS = -2213.11263521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27857525 eV energy without entropy = -413.28976917 energy(sigma->0) = -413.28230656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13040 total energy-change (2. order) :-0.5405109E+00 (-0.6501357E-02) number of electron 674.0000013 magnetization 3.4358287 augmentation part 199.9867162 magnetization 3.2073378 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.731191 electrons x Angstroem Tr[quadrupol] -14440.528974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015641 eV added-field ion interaction -12.707313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45799E+00 rms(broyden)= 0.45799E+00 rms(prec ) = 0.52117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 13.1889 2.6164 2.6164 2.0446 1.7927 1.7927 0.9994 0.9994 0.8845 0.8845 0.7194 0.7194 0.6591 0.5464 0.5464 0.5312 0.3744 0.3744 0.4222 0.1269 0.3567 0.3117 0.2762 0.2624 0.2517 0.2432 0.1951 0.1923 0.1691 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.92931685 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403348.59234732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45992686 PAW double counting = 61789.43999529 -60165.87907762 entropy T*S EENTRO = 0.00507106 eigenvalues EBANDS = -2216.30877204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.81908617 eV energy without entropy = -413.82415723 energy(sigma->0) = -413.82077653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.8617410E-01 (-0.3123816E-02) number of electron 674.0000013 magnetization 3.3824630 augmentation part 200.0159737 magnetization 3.0950556 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.712502 electrons x Angstroem Tr[quadrupol] -14440.151473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014851 eV added-field ion interaction -10.256677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42044E+00 rms(broyden)= 0.42043E+00 rms(prec ) = 0.48452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2149 14.5587 2.7202 2.7202 1.8753 1.8753 1.7777 1.0965 1.0965 1.0366 1.0366 0.7186 0.7186 0.5765 0.5765 0.5760 0.5760 0.5356 0.3744 0.3744 0.3635 0.1269 0.3195 0.3053 0.2628 0.2532 0.2432 0.2216 0.1691 0.1923 0.1950 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.38074203 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403333.88154841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34211608 PAW double counting = 61840.58374541 -60217.39620339 entropy T*S EENTRO = 0.00391640 eigenvalues EBANDS = -2233.06482914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90526027 eV energy without entropy = -413.90917667 energy(sigma->0) = -413.90656574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12139 total energy-change (2. order) :-0.5189570E+00 (-0.4729366E-02) number of electron 674.0000013 magnetization 1.6041020 augmentation part 200.0528916 magnetization 1.3492816 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.689620 electrons x Angstroem Tr[quadrupol] -14439.763866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013913 eV added-field ion interaction -7.869728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36661E+00 rms(broyden)= 0.36661E+00 rms(prec ) = 0.42224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 16.8933 2.6957 2.6957 2.0164 2.0164 1.5346 1.3002 1.3002 0.9442 0.9442 0.7179 0.7179 0.6502 0.6502 0.5917 0.5719 0.5719 0.3744 0.3744 0.3751 0.1269 0.3473 0.3080 0.2723 0.2649 0.2519 0.2436 0.1951 0.1923 0.1691 0.1883 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.76863009 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403315.77969377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68483000 PAW double counting = 61895.64383099 -60273.04158468 entropy T*S EENTRO = 0.00250638 eigenvalues EBANDS = -2252.82953707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42421732 eV energy without entropy = -414.42672369 energy(sigma->0) = -414.42505278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12295 total energy-change (2. order) :-0.3540910E+00 (-0.4489200E-02) number of electron 674.0000013 magnetization -0.0214837 augmentation part 200.0871258 magnetization 0.0474996 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.707686 electrons x Angstroem Tr[quadrupol] -14439.962915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014651 eV added-field ion interaction -8.075893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30091E+00 rms(broyden)= 0.30091E+00 rms(prec ) = 0.35074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 20.4283 2.5335 2.5335 2.1494 2.1494 1.5514 1.4760 1.4760 0.9624 0.9624 0.7181 0.7181 0.7384 0.7384 0.6431 0.5486 0.5486 0.3744 0.3744 0.4401 0.3626 0.1269 0.3152 0.3121 0.2637 0.2527 0.2453 0.2408 0.1951 0.1923 0.1881 0.1691 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56172645 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403308.13133664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16448330 PAW double counting = 61899.04730242 -60276.75827686 entropy T*S EENTRO = 0.00520923 eigenvalues EBANDS = -2259.79421702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77830837 eV energy without entropy = -414.78351759 energy(sigma->0) = -414.78004477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11825 total energy-change (2. order) :-0.4887383E+00 (-0.3140902E-02) number of electron 674.0000013 magnetization 0.4835307 augmentation part 200.1093157 magnetization 0.8359304 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.721094 electrons x Angstroem Tr[quadrupol] -14439.986113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015212 eV added-field ion interaction -8.228906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25252E+00 rms(broyden)= 0.25252E+00 rms(prec ) = 0.29560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 21.6243 2.4676 2.4676 2.1977 2.1977 1.6225 1.5429 1.5429 0.9948 0.9948 0.7185 0.7185 0.7698 0.7698 0.6435 0.5266 0.5266 0.3744 0.3744 0.4301 0.4301 0.1269 0.3571 0.3181 0.3023 0.2629 0.2533 0.2432 0.2333 0.1951 0.1923 0.1879 0.1691 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.40815343 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403297.70492991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47923205 PAW double counting = 61898.04640968 -60275.96330274 entropy T*S EENTRO = 0.00556344 eigenvalues EBANDS = -2269.66497334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26704663 eV energy without entropy = -415.27261008 energy(sigma->0) = -415.26890112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10439 total energy-change (2. order) :-0.3556461E+00 (-0.8256734E-03) number of electron 674.0000013 magnetization 1.1600991 augmentation part 200.1007672 magnetization 1.3923890 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.677892 electrons x Angstroem Tr[quadrupol] -14438.471931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013444 eV added-field ion interaction -29.984112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21785E+00 rms(broyden)= 0.21785E+00 rms(prec ) = 0.26477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 21.8145 2.4876 2.4876 2.1779 2.1779 1.5953 1.5953 1.6721 1.0265 1.0265 0.7188 0.7188 0.8082 0.8082 0.5626 0.5626 0.6018 0.5560 0.5560 0.3744 0.3744 0.1269 0.3675 0.3456 0.3064 0.2863 0.2636 0.2518 0.2436 0.2321 0.1951 0.1923 0.1880 0.1691 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.65471472 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403287.60320482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03915797 PAW double counting = 61921.14531075 -60299.21575644 entropy T*S EENTRO = 0.00393666 eigenvalues EBANDS = -2257.77365233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62269275 eV energy without entropy = -415.62662941 energy(sigma->0) = -415.62400497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10579 total energy-change (2. order) :-0.2355905E+00 (-0.7099590E-03) number of electron 674.0000013 magnetization 1.7161591 augmentation part 200.1045336 magnetization 1.7877007 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.637398 electrons x Angstroem Tr[quadrupol] -14437.376848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011886 eV added-field ion interaction -37.701785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18872E+00 rms(broyden)= 0.18872E+00 rms(prec ) = 0.22792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 21.8902 2.4930 2.4930 2.0659 2.0659 1.8399 1.6474 1.6474 1.0584 1.0584 0.7186 0.7186 0.8616 0.8616 0.6135 0.6135 0.5853 0.5853 0.5816 0.3744 0.3744 0.3746 0.3511 0.1269 0.3065 0.2942 0.2639 0.2496 0.2496 0.2415 0.2291 0.1950 0.1923 0.1879 0.1691 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.93860073 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403272.52150300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71568195 PAW double counting = 61935.95011734 -60314.12986775 entropy T*S EENTRO = 0.00227543 eigenvalues EBANDS = -2264.94038870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85828325 eV energy without entropy = -415.86055868 energy(sigma->0) = -415.85904173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.1301821E+00 (-0.8160296E-03) number of electron 674.0000013 magnetization 1.7068476 augmentation part 200.1186209 magnetization 1.6224314 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.599714 electrons x Angstroem Tr[quadrupol] -14436.357982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010522 eV added-field ion interaction -39.051387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14848E+00 rms(broyden)= 0.14848E+00 rms(prec ) = 0.17051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 21.9366 2.4800 2.4800 2.0408 1.9702 1.9702 1.6650 1.6650 1.0899 1.0899 0.8901 0.8901 0.7184 0.7184 0.6550 0.6550 0.5809 0.5550 0.5550 0.3744 0.3744 0.1269 0.3815 0.3337 0.3248 0.3248 0.3047 0.2630 0.2531 0.2431 0.2322 0.1691 0.1950 0.1923 0.1881 0.2066 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.59036196 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403250.41187388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46243946 PAW double counting = 61945.35170896 -60323.63686710 entropy T*S EENTRO = 0.00168944 eigenvalues EBANDS = -2285.47272490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98846531 eV energy without entropy = -415.99015475 energy(sigma->0) = -415.98902846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) :-0.1060095E+00 (-0.2869258E-03) number of electron 674.0000013 magnetization 1.6533524 augmentation part 200.1308776 magnetization 1.5481768 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.577208 electrons x Angstroem Tr[quadrupol] -14435.858131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009747 eV added-field ion interaction -39.308052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13112E+00 rms(broyden)= 0.13112E+00 rms(prec ) = 0.14944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 21.9298 2.4558 2.4558 2.2107 2.0037 2.0037 1.6551 1.6551 1.1605 1.1605 0.9498 0.9498 0.7182 0.7182 0.7186 0.7186 0.5727 0.5328 0.5328 0.5027 0.3744 0.3744 0.3847 0.3678 0.1269 0.3153 0.3047 0.2621 0.2621 0.2505 0.2437 0.2312 0.1951 0.1923 0.1880 0.1691 0.1642 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.33447224 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403238.35802476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29358852 PAW double counting = 61945.60398381 -60323.92608223 entropy T*S EENTRO = 0.00157763 eigenvalues EBANDS = -2297.17079077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09447481 eV energy without entropy = -416.09605244 energy(sigma->0) = -416.09500069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.9683040E-01 (-0.6209753E-03) number of electron 674.0000013 magnetization 1.6497855 augmentation part 200.1546979 magnetization 1.5092820 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.528851 electrons x Angstroem Tr[quadrupol] -14434.993634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008182 eV added-field ion interaction -36.014898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99022E-01 rms(broyden)= 0.99021E-01 rms(prec ) = 0.11147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 21.8452 2.4278 2.4278 2.2686 2.2686 2.0871 1.8436 1.8436 1.3037 1.3037 0.9835 0.9835 0.7184 0.7184 0.7325 0.7325 0.5591 0.5591 0.5780 0.5551 0.5551 0.3744 0.3744 0.1269 0.3722 0.3503 0.3076 0.2981 0.2635 0.2535 0.2432 0.2465 0.2299 0.1950 0.1923 0.1880 0.1691 0.1642 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.62919047 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403212.98282900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07867241 PAW double counting = 61948.30257003 -60326.70250746 entropy T*S EENTRO = 0.00152910 eigenvalues EBANDS = -2325.64473152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19130521 eV energy without entropy = -416.19283431 energy(sigma->0) = -416.19181491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11973 total energy-change (2. order) :-0.1068506E+00 (-0.7588546E-03) number of electron 674.0000013 magnetization 1.5370192 augmentation part 200.1803349 magnetization 1.3500662 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.460875 electrons x Angstroem Tr[quadrupol] -14433.996362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006214 eV added-field ion interaction -28.635596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76883E-01 rms(broyden)= 0.76881E-01 rms(prec ) = 0.87637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 21.9147 2.4244 2.4244 2.4761 2.4761 2.2936 2.2936 1.5508 1.2966 1.2966 1.0143 1.0143 0.7184 0.7184 0.7418 0.7418 0.6169 0.6169 0.5670 0.5670 0.5875 0.3744 0.3744 0.4048 0.1269 0.3566 0.3485 0.3084 0.2940 0.2634 0.2526 0.2433 0.2446 0.2287 0.1950 0.1923 0.1880 0.1691 0.1643 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.01046107 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403180.87868789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84944679 PAW double counting = 61957.64253610 -60336.14757575 entropy T*S EENTRO = 0.00154724 eigenvalues EBANDS = -2364.90268411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29815579 eV energy without entropy = -416.29970303 energy(sigma->0) = -416.29867154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11665 total energy-change (2. order) :-0.5589913E-01 (-0.5361509E-03) number of electron 674.0000013 magnetization 0.9458290 augmentation part 200.1979690 magnetization 0.7531573 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.397262 electrons x Angstroem Tr[quadrupol] -14433.015235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004617 eV added-field ion interaction -23.497834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64704E-01 rms(broyden)= 0.64702E-01 rms(prec ) = 0.75033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 22.3843 3.9484 2.4490 2.4490 2.5498 2.2019 2.2019 1.2972 1.2972 1.3257 0.9850 0.9850 0.7184 0.7184 0.8919 0.8919 0.7361 0.7361 0.5568 0.5568 0.5935 0.5592 0.3744 0.3744 0.1269 0.3742 0.3543 0.3131 0.3075 0.2943 0.2634 0.2526 0.2440 0.2425 0.2291 0.1950 0.1923 0.1880 0.1691 0.1642 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.14982028 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403153.23792388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70189510 PAW double counting = 61971.85070967 -60350.48092950 entropy T*S EENTRO = 0.00136850 eigenvalues EBANDS = -2397.46579584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35405492 eV energy without entropy = -416.35542342 energy(sigma->0) = -416.35451109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12501 total energy-change (2. order) :-0.9421013E-01 (-0.9854135E-03) number of electron 674.0000013 magnetization 0.2187579 augmentation part 200.2231015 magnetization 0.1187271 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.327046 electrons x Angstroem Tr[quadrupol] -14431.786378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003129 eV added-field ion interaction -17.393049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42308E-01 rms(broyden)= 0.42304E-01 rms(prec ) = 0.45139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 22.9992 5.1441 2.4657 2.4657 2.4613 2.1832 2.1832 1.3522 1.3522 1.3500 1.3500 0.9645 0.9645 0.7184 0.7184 0.7412 0.7412 0.7225 0.6287 0.5606 0.5606 0.5646 0.3744 0.3744 0.4326 0.1269 0.3654 0.3544 0.3059 0.3059 0.2892 0.2634 0.2525 0.2438 0.2421 0.2292 0.1950 0.1923 0.1880 0.1691 0.1642 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.25609257 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403118.13941947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49362730 PAW double counting = 61986.27920768 -60365.06504094 entropy T*S EENTRO = 0.00055142 eigenvalues EBANDS = -2438.40008434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44826505 eV energy without entropy = -416.44881647 energy(sigma->0) = -416.44844886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11668 total energy-change (2. order) :-0.9833003E-01 (-0.6095354E-03) number of electron 674.0000013 magnetization -0.0900718 augmentation part 200.2391444 magnetization -0.0554575 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.284596 electrons x Angstroem Tr[quadrupol] -14431.018828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002369 eV added-field ion interaction -13.437191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36641E-01 rms(broyden)= 0.36639E-01 rms(prec ) = 0.38109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 23.3188 5.8011 2.4674 2.4674 2.6373 2.2286 2.2286 1.3960 1.3960 1.4119 1.4119 0.9729 0.9729 0.7184 0.7184 0.6969 0.6969 0.6828 0.6828 0.5590 0.5590 0.6026 0.6026 0.3744 0.3744 0.1269 0.3783 0.3506 0.3475 0.3063 0.2983 0.2823 0.2634 0.2525 0.2439 0.2423 0.2291 0.1950 0.1923 0.1880 0.1691 0.1642 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.21271012 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403096.52660273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33915992 PAW double counting = 61991.40342865 -60370.25759104 entropy T*S EENTRO = 0.00057267 eigenvalues EBANDS = -2463.84507343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54659508 eV energy without entropy = -416.54716776 energy(sigma->0) = -416.54678598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.5432358E-01 (-0.3493273E-03) number of electron 674.0000013 magnetization -0.0233628 augmentation part 200.2422399 magnetization 0.0688869 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.255187 electrons x Angstroem Tr[quadrupol] -14430.447900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001905 eV added-field ion interaction -11.287269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36139E-01 rms(broyden)= 0.36138E-01 rms(prec ) = 0.37518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 23.3127 6.6098 2.8746 2.4635 2.4635 2.2726 2.2726 1.4159 1.4159 1.4576 1.4576 0.9844 0.9844 0.7184 0.7184 0.8162 0.8162 0.6994 0.6994 0.5531 0.5531 0.6224 0.5790 0.5169 0.3744 0.3744 0.1269 0.3713 0.3541 0.3212 0.3096 0.2943 0.2716 0.2633 0.2525 0.2438 0.2422 0.2291 0.1950 0.1923 0.1880 0.1691 0.1642 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36309674 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403084.42143218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27849526 PAW double counting = 61996.73499721 -60375.60905347 entropy T*S EENTRO = 0.00082893 eigenvalues EBANDS = -2478.07465190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60091866 eV energy without entropy = -416.60174759 energy(sigma->0) = -416.60119497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11594 total energy-change (2. order) :-0.7033420E-01 (-0.3943757E-03) number of electron 674.0000013 magnetization -0.2162377 augmentation part 200.2388136 magnetization -0.1479415 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.225834 electrons x Angstroem Tr[quadrupol] -14429.835971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001492 eV added-field ion interaction -9.315152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31410E-01 rms(broyden)= 0.31410E-01 rms(prec ) = 0.33080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 23.5288 4.5708 2.2974 2.2974 2.9291 1.9602 1.9602 2.0289 1.1094 1.1094 0.9031 0.9031 0.8984 0.8984 0.6814 0.6814 0.5354 0.5354 0.5597 0.5597 0.3755 0.3755 0.1272 0.3897 0.3533 0.3533 0.3058 0.3058 0.2933 0.1644 0.1676 0.1690 0.1884 0.1921 0.1950 0.2294 0.2599 0.2541 0.2428 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.33562642 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403073.20961688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21129534 PAW double counting = 62003.27986865 -60382.16071519 entropy T*S EENTRO = 0.00067638 eigenvalues EBANDS = -2491.25518834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67125287 eV energy without entropy = -416.67192924 energy(sigma->0) = -416.67147833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11851 total energy-change (2. order) :-0.2668627E-01 (-0.3918502E-03) number of electron 674.0000013 magnetization 0.0497872 augmentation part 200.2255430 magnetization 0.1556263 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.255116 electrons x Angstroem Tr[quadrupol] -14430.157595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001904 eV added-field ion interaction -9.761797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31593E-01 rms(broyden)= 0.31592E-01 rms(prec ) = 0.39260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 23.1910 6.4085 2.9943 2.3082 2.3082 2.0097 2.0097 1.7960 1.1967 1.1967 0.9272 0.9272 0.9459 0.9459 0.6626 0.6626 0.5376 0.5376 0.5962 0.5962 0.5257 0.3777 0.3777 0.1268 0.3681 0.3486 0.3421 0.3071 0.2989 0.2888 0.1644 0.1676 0.1690 0.1884 0.1921 0.1950 0.2295 0.2426 0.2456 0.2540 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.88857011 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403083.72075633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25332308 PAW double counting = 61988.58328006 -60367.31439917 entropy T*S EENTRO = 0.00124224 eigenvalues EBANDS = -2480.51599987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69793914 eV energy without entropy = -416.69918137 energy(sigma->0) = -416.69835322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.5563047E-01 (-0.2216924E-03) number of electron 674.0000013 magnetization 0.2542729 augmentation part 200.2156937 magnetization 0.2857354 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.245611 electrons x Angstroem Tr[quadrupol] -14429.819578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001765 eV added-field ion interaction -9.398092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19824E-01 rms(broyden)= 0.19824E-01 rms(prec ) = 0.24884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 22.8676 8.1629 2.9630 2.3305 2.3305 2.0163 2.0163 1.8315 1.3154 1.3154 0.9465 0.9465 0.9369 0.9369 0.6753 0.6753 0.6593 0.6593 0.5365 0.5365 0.5361 0.3773 0.3773 0.3901 0.1325 0.3637 0.3509 0.3152 0.3113 0.1644 0.1677 0.1689 0.1885 0.1921 0.1950 0.2948 0.2787 0.2295 0.2540 0.2422 0.2466 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.25241371 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403078.87280249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19822735 PAW double counting = 61989.92318890 -60368.63015031 entropy T*S EENTRO = 0.00082175 eigenvalues EBANDS = -2485.75206927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75356960 eV energy without entropy = -416.75439136 energy(sigma->0) = -416.75384352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11551 total energy-change (2. order) :-0.4271202E-01 (-0.2041527E-03) number of electron 674.0000013 magnetization 0.1715467 augmentation part 200.2087548 magnetization 0.1400477 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.246491 electrons x Angstroem Tr[quadrupol] -14429.643329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001777 eV added-field ion interaction -8.696361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15350E-01 rms(broyden)= 0.15349E-01 rms(prec ) = 0.16684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 22.9332 9.7359 2.8810 2.3142 2.3142 2.1680 1.9996 1.9996 1.5465 1.5465 0.9529 0.9529 0.9471 0.9471 0.6699 0.6699 0.7383 0.7383 0.5442 0.5442 0.5412 0.5412 0.3617 0.3617 0.1419 0.3781 0.3516 0.3516 0.1644 0.1680 0.1687 0.1885 0.1921 0.1950 0.3109 0.3074 0.2949 0.2743 0.2295 0.2540 0.2421 0.2450 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95413221 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403076.24343767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15251879 PAW double counting = 61989.19171438 -60367.88225938 entropy T*S EENTRO = 0.00053883 eigenvalues EBANDS = -2489.09628954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79628163 eV energy without entropy = -416.79682046 energy(sigma->0) = -416.79646124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) :-0.4974650E-01 (-0.9886449E-04) number of electron 674.0000013 magnetization 0.0546877 augmentation part 200.2118199 magnetization 0.0250007 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.254591 electrons x Angstroem Tr[quadrupol] -14429.577412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001896 eV added-field ion interaction -8.982113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10449E-01 rms(broyden)= 0.10449E-01 rms(prec ) = 0.11413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4882 23.1070 10.4721 2.8585 2.3037 2.3037 2.3466 2.0368 2.0368 1.6268 1.6268 0.9543 0.9543 0.9667 0.9667 0.7674 0.7674 0.6645 0.6645 0.5393 0.5393 0.5672 0.5672 0.3685 0.3685 0.4078 0.3705 0.3529 0.3529 0.1475 0.3091 0.3091 0.1643 0.1684 0.1685 0.1887 0.1921 0.1950 0.2941 0.2717 0.2295 0.2540 0.2456 0.2416 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.66826172 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403074.85414609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09150421 PAW double counting = 61985.11494283 -60363.80485802 entropy T*S EENTRO = 0.00054721 eigenvalues EBANDS = -2490.18908073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84602812 eV energy without entropy = -416.84657533 energy(sigma->0) = -416.84621053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10726 total energy-change (2. order) :-0.3282162E-01 (-0.4293977E-04) number of electron 674.0000013 magnetization -0.0372003 augmentation part 200.2144462 magnetization -0.0463878 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.264391 electrons x Angstroem Tr[quadrupol] -14429.638815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002045 eV added-field ion interaction -8.539025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66464E-02 rms(broyden)= 0.66459E-02 rms(prec ) = 0.77619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 19.0314 7.7073 2.4235 2.4235 2.4886 2.2832 2.0163 1.4416 1.4416 1.0396 1.0396 0.7487 0.7487 0.7269 0.6439 0.5903 0.5903 0.5064 0.5064 0.4633 0.4483 0.3698 0.3530 0.3530 0.1641 0.1641 0.1683 0.1773 0.1876 0.2061 0.1948 0.3239 0.3028 0.2946 0.2872 0.2705 0.2285 0.2525 0.2396 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11120138 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403075.08811343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05430520 PAW double counting = 61983.19478604 -60361.89100016 entropy T*S EENTRO = 0.00061451 eigenvalues EBANDS = -2490.38744405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87884975 eV energy without entropy = -416.87946426 energy(sigma->0) = -416.87905459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.1326391E-01 (-0.1916589E-04) number of electron 674.0000013 magnetization -0.0319587 augmentation part 200.2145138 magnetization -0.0185024 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.277895 electrons x Angstroem Tr[quadrupol] -14429.801810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002259 eV added-field ion interaction -8.146050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83400E-02 rms(broyden)= 0.83395E-02 rms(prec ) = 0.10762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 19.1039 8.2004 2.4380 2.4380 2.4341 2.2418 2.2418 1.4124 1.4124 1.1246 1.1246 0.7239 0.7239 0.6947 0.6947 0.6480 0.6480 0.5122 0.5122 0.4929 0.4929 0.4489 0.3638 0.3529 0.3529 0.1640 0.1640 0.1682 0.1766 0.1877 0.1948 0.2056 0.3133 0.2938 0.2938 0.2871 0.2702 0.2286 0.2526 0.2396 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.50396168 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403077.62307375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04619079 PAW double counting = 61983.29282351 -60361.99639664 entropy T*S EENTRO = 0.00069385 eigenvalues EBANDS = -2488.24311384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89211366 eV energy without entropy = -416.89280751 energy(sigma->0) = -416.89234494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9766 total energy-change (2. order) :-0.1895341E-01 (-0.1733818E-04) number of electron 674.0000013 magnetization -0.0271626 augmentation part 200.2136552 magnetization -0.0158283 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.281634 electrons x Angstroem Tr[quadrupol] -14429.804504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002320 eV added-field ion interaction -8.255633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54649E-02 rms(broyden)= 0.54646E-02 rms(prec ) = 0.71072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 19.3582 8.6692 2.4417 2.4417 2.5062 2.5062 2.1877 1.5587 1.5587 1.2159 1.2159 0.9220 0.7357 0.7357 0.7294 0.5735 0.5735 0.6136 0.5284 0.5026 0.5026 0.4471 0.3818 0.3552 0.3552 0.3421 0.1640 0.1640 0.1682 0.1764 0.1877 0.2049 0.1948 0.3096 0.2963 0.2875 0.2787 0.2285 0.2684 0.2528 0.2396 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.39431719 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403078.05430140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03020787 PAW double counting = 61983.86096068 -60362.56794570 entropy T*S EENTRO = 0.00071959 eigenvalues EBANDS = -2487.70182605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91106707 eV energy without entropy = -416.91178666 energy(sigma->0) = -416.91130693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.1248362E-01 (-0.1887374E-04) number of electron 674.0000013 magnetization -0.0264069 augmentation part 200.2127941 magnetization -0.0176450 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.289473 electrons x Angstroem Tr[quadrupol] -14429.550809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002451 eV added-field ion interaction -14.531132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35395E-02 rms(broyden)= 0.35390E-02 rms(prec ) = 0.39924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 19.3648 9.0913 2.4373 2.4373 2.7968 2.6284 2.1017 1.6619 1.6619 1.1781 1.1781 1.0452 0.7513 0.7513 0.7320 0.5967 0.5967 0.6077 0.5383 0.5383 0.5281 0.4519 0.4343 0.3652 0.3522 0.3522 0.3306 0.1591 0.1638 0.1683 0.1702 0.2047 0.1948 0.1874 0.3052 0.2946 0.2883 0.2284 0.2725 0.2399 0.2437 0.2588 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.11868759 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403079.61814993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02189204 PAW double counting = 61984.18279803 -60362.89352309 entropy T*S EENTRO = 0.00073388 eigenvalues EBANDS = -2479.86278995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92355069 eV energy without entropy = -416.92428457 energy(sigma->0) = -416.92379532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8906 total energy-change (2. order) :-0.3142213E-02 (-0.6430235E-05) number of electron 674.0000013 magnetization -0.0152233 augmentation part 200.2126253 magnetization -0.0075646 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.295461 electrons x Angstroem Tr[quadrupol] -14429.511990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002554 eV added-field ion interaction -16.594834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25957E-02 rms(broyden)= 0.25953E-02 rms(prec ) = 0.28415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 19.4036 9.6163 3.1350 2.4215 2.4215 2.5420 2.0657 1.7062 1.7062 1.2203 1.0962 1.0962 0.7284 0.7284 0.7222 0.6815 0.6815 0.5887 0.5887 0.6104 0.5240 0.4884 0.4433 0.1492 0.3945 0.3528 0.3528 0.3608 0.1639 0.1682 0.1689 0.1877 0.1950 0.2054 0.3139 0.3005 0.2942 0.2884 0.2282 0.2714 0.2399 0.2437 0.2523 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.05488257 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403080.98482055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02126593 PAW double counting = 61983.77639604 -60362.48698516 entropy T*S EENTRO = 0.00072317 eigenvalues EBANDS = -2476.43495566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92669291 eV energy without entropy = -416.92741608 energy(sigma->0) = -416.92693396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7913 total energy-change (2. order) :-0.1209503E-02 (-0.3164811E-05) number of electron 674.0000013 magnetization -0.0141083 augmentation part 200.2124417 magnetization -0.0098878 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.299230 electrons x Angstroem Tr[quadrupol] -14429.551747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002619 eV added-field ion interaction -16.806512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18199E-02 rms(broyden)= 0.18195E-02 rms(prec ) = 0.21116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 13.4035 5.2446 2.9687 2.5793 2.0072 2.0072 2.1967 1.5351 1.5351 1.0854 0.9988 0.6352 0.6352 0.7117 0.7117 0.7163 0.7163 0.6022 0.5265 0.5265 0.0961 0.4700 0.3801 0.1642 0.1692 0.1674 0.1869 0.1976 0.3443 0.3443 0.3366 0.3117 0.2913 0.2890 0.2293 0.2717 0.2551 0.2487 0.2442 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.84313962 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403082.06924805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02216750 PAW double counting = 61983.19605838 -60361.90347111 entropy T*S EENTRO = 0.00070355 eigenvalues EBANDS = -2475.14405304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92790241 eV energy without entropy = -416.92860596 energy(sigma->0) = -416.92813693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7059 total energy-change (2. order) :-0.5649946E-03 (-0.1760609E-05) number of electron 674.0000013 magnetization -0.0059990 augmentation part 200.2124450 magnetization -0.0028569 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.302528 electrons x Angstroem Tr[quadrupol] -14429.595153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002677 eV added-field ion interaction -16.991736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16530E-02 rms(broyden)= 0.16526E-02 rms(prec ) = 0.19064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 13.3458 6.3566 3.0010 2.5403 1.9641 1.9641 2.1920 1.6506 1.6506 1.2774 0.9995 0.6582 0.6582 0.6960 0.6960 0.7603 0.7197 0.5946 0.5389 0.5389 0.0939 0.4761 0.3998 0.1642 0.1692 0.1674 0.1870 0.1976 0.3548 0.3471 0.3380 0.3380 0.3073 0.2914 0.2291 0.2814 0.2714 0.2549 0.2412 0.2441 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.65785754 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403083.10497258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02306557 PAW double counting = 61982.88463703 -60361.59102313 entropy T*S EENTRO = 0.00069407 eigenvalues EBANDS = -2473.92552664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92846740 eV energy without entropy = -416.92916147 energy(sigma->0) = -416.92869876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6875 total energy-change (2. order) :-0.4348886E-03 (-0.1248408E-05) number of electron 674.0000013 magnetization 0.0002008 augmentation part 200.2124833 magnetization 0.0012303 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.304417 electrons x Angstroem Tr[quadrupol] -14429.617664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002711 eV added-field ion interaction -17.097830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10383E-02 rms(broyden)= 0.10377E-02 rms(prec ) = 0.12384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 13.3349 7.6101 2.9987 2.5769 1.9324 1.9324 2.1492 1.7368 1.7368 1.3584 1.0812 0.8644 0.6615 0.6615 0.6777 0.6777 0.6535 0.6535 0.6245 0.5698 0.0936 0.4956 0.4416 0.3872 0.1642 0.1692 0.1673 0.1870 0.1977 0.3480 0.3480 0.3372 0.3186 0.3004 0.2911 0.2276 0.2729 0.2693 0.2527 0.2417 0.2438 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.55172993 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403083.67500770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02372731 PAW double counting = 61982.67475871 -60361.37943044 entropy T*S EENTRO = 0.00069890 eigenvalues EBANDS = -2473.25217975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92890229 eV energy without entropy = -416.92960119 energy(sigma->0) = -416.92913526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6250 total energy-change (2. order) :-0.2711036E-03 (-0.7940141E-06) number of electron 674.0000013 magnetization 0.0138665 augmentation part 200.2125572 magnetization 0.0134935 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.305385 electrons x Angstroem Tr[quadrupol] -14429.629484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002728 eV added-field ion interaction -17.152223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74217E-03 rms(broyden)= 0.74145E-03 rms(prec ) = 0.88452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 13.3838 7.6753 3.0046 2.0971 2.0971 2.6079 2.1440 1.7565 1.7565 1.7068 1.1026 0.6793 0.6793 0.6630 0.6630 0.8062 0.8123 0.6722 0.6283 0.6283 0.5426 0.0945 0.4858 0.3878 0.1642 0.1689 0.1675 0.1871 0.1971 0.3536 0.3518 0.2146 0.3301 0.3213 0.3096 0.2971 0.2830 0.2714 0.2569 0.2372 0.2406 0.2470 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.49731911 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403083.97424901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02400965 PAW double counting = 61982.63724715 -60361.34140317 entropy T*S EENTRO = 0.00070075 eigenvalues EBANDS = -2472.89959863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92917340 eV energy without entropy = -416.92987414 energy(sigma->0) = -416.92940698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6699 total energy-change (2. order) :-0.2694560E-03 (-0.7722852E-06) number of electron 674.0000013 magnetization 0.0109608 augmentation part 200.2128056 magnetization 0.0075880 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.305668 electrons x Angstroem Tr[quadrupol] -14429.634961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002733 eV added-field ion interaction -17.168086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78155E-03 rms(broyden)= 0.78086E-03 rms(prec ) = 0.82010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2066 13.2059 7.6292 3.1968 2.2354 2.2354 2.6042 2.0630 2.0630 1.6990 1.6990 1.1108 1.1108 0.6687 0.6687 0.8454 0.6678 0.6678 0.7008 0.6146 0.5648 0.5648 0.4750 0.4750 0.1109 0.3848 0.1679 0.1679 0.1642 0.1865 0.1960 0.3521 0.3521 0.3315 0.3159 0.2165 0.3068 0.2960 0.2827 0.2712 0.2569 0.2331 0.2408 0.2470 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.48145113 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403084.11362698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02399611 PAW double counting = 61982.52182948 -60361.22501478 entropy T*S EENTRO = 0.00070687 eigenvalues EBANDS = -2472.74558542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92944285 eV energy without entropy = -416.93014972 energy(sigma->0) = -416.92967847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4118 total energy-change (2. order) :-0.7813943E-04 (-0.1560315E-06) number of electron 674.0000013 magnetization 0.0050618 augmentation part 200.2127733 magnetization 0.0022806 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.306515 electrons x Angstroem Tr[quadrupol] -14429.604600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002749 eV added-field ion interaction -18.130215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62158E-03 rms(broyden)= 0.62076E-03 rms(prec ) = 0.68005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 10.7112 6.4238 2.9975 2.2831 2.2831 2.3708 2.3708 1.6656 1.6656 1.4058 1.0550 1.0550 0.7981 0.6214 0.6214 0.6572 0.5704 0.5704 0.5563 0.4846 0.4846 0.0996 0.3887 0.3747 0.3573 0.1642 0.1673 0.1878 0.1878 0.3142 0.3142 0.3057 0.2203 0.2845 0.2795 0.2711 0.2301 0.2477 0.2399 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.51930691 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403084.45147830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02437659 PAW double counting = 61982.46615767 -60361.16901108 entropy T*S EENTRO = 0.00070229 eigenvalues EBANDS = -2471.44637582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92952099 eV energy without entropy = -416.93022329 energy(sigma->0) = -416.92975509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3710 total energy-change (2. order) :-0.7025411E-04 (-0.9019311E-07) number of electron 674.0000013 magnetization -0.0000932 augmentation part 200.2127032 magnetization -0.0014031 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.307131 electrons x Angstroem Tr[quadrupol] -14429.614564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002760 eV added-field ion interaction -18.166614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44976E-03 rms(broyden)= 0.44863E-03 rms(prec ) = 0.53241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 11.5768 6.9587 3.6228 2.0536 2.0536 2.4737 2.3632 1.7025 1.7025 1.5739 1.0512 1.0512 0.6126 0.6126 0.7964 0.6856 0.6856 0.5915 0.5644 0.5644 0.0994 0.4578 0.3881 0.3881 0.1641 0.1674 0.1877 0.1877 0.3587 0.3385 0.2185 0.3124 0.3124 0.3042 0.2846 0.2799 0.2711 0.2292 0.2392 0.2478 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.48289766 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403084.68178873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02468623 PAW double counting = 61982.48809767 -60361.19119927 entropy T*S EENTRO = 0.00070223 eigenvalues EBANDS = -2471.17978779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92959124 eV energy without entropy = -416.93029348 energy(sigma->0) = -416.92982532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4693 total energy-change (2. order) :-0.9005031E-04 (-0.1782884E-06) number of electron 674.0000013 magnetization -0.0010527 augmentation part 200.2127450 magnetization -0.0011738 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.307701 electrons x Angstroem Tr[quadrupol] -14429.574872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002770 eV added-field ion interaction -19.118441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33053E-03 rms(broyden)= 0.32899E-03 rms(prec ) = 0.41759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 11.9039 6.9415 3.6504 2.0928 2.0928 2.4737 2.3576 1.7734 1.7734 1.5789 1.0655 1.0017 0.9215 0.6156 0.6156 0.8185 0.6586 0.5938 0.5938 0.5727 0.4780 0.4780 0.0999 0.3878 0.3878 0.3564 0.1643 0.1675 0.1871 0.1871 0.2102 0.3151 0.3151 0.3052 0.2284 0.2906 0.2839 0.2810 0.2710 0.2392 0.2475 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.53106033 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403084.82037442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02465066 PAW double counting = 61982.44033767 -60361.14350393 entropy T*S EENTRO = 0.00070636 eigenvalues EBANDS = -2470.08935872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92968130 eV energy without entropy = -416.93038765 energy(sigma->0) = -416.92991675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3785 total energy-change (2. order) :-0.5684688E-04 (-0.1204671E-06) number of electron 674.0000013 magnetization 0.0001498 augmentation part 200.2127323 magnetization 0.0002583 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.308028 electrons x Angstroem Tr[quadrupol] -14429.530929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002776 eV added-field ion interaction -20.057760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28980E-03 rms(broyden)= 0.28805E-03 rms(prec ) = 0.36752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 11.8753 6.9264 3.7056 2.0487 2.0487 2.4642 2.3534 1.9782 1.9782 1.5772 1.2813 0.9732 0.9732 0.6102 0.6102 0.8086 0.6456 0.6060 0.6060 0.5583 0.5583 0.5026 0.0988 0.3905 0.3905 0.1641 0.1675 0.1825 0.1878 0.1928 0.3563 0.3428 0.3149 0.3149 0.3048 0.2279 0.2855 0.2820 0.2717 0.2606 0.2377 0.2471 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.59173532 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403084.88772093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02467002 PAW double counting = 61982.43811608 -60361.14130282 entropy T*S EENTRO = 0.00070598 eigenvalues EBANDS = -2469.08274254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92973814 eV energy without entropy = -416.93044412 energy(sigma->0) = -416.92997347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4421 total energy-change (2. order) :-0.3055503E-04 (-0.1407807E-06) number of electron 674.0000013 magnetization 0.0007495 augmentation part 200.2126994 magnetization 0.0006058 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.306890 electrons x Angstroem Tr[quadrupol] -14430.138776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002755 eV added-field ion interaction -8.080335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10626E-02 rms(broyden)= 0.10621E-02 rms(prec ) = 0.15498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 11.8606 7.5964 3.6968 2.7976 2.0085 2.0085 2.4069 2.1219 1.9260 1.7134 1.2631 0.9903 0.9903 0.6157 0.6157 0.8363 0.0228 0.6775 0.6551 0.5993 0.5898 0.5898 0.4942 0.4942 0.3880 0.3880 0.3563 0.1641 0.1670 0.1825 0.1884 0.1934 0.3315 0.3157 0.3157 0.3049 0.2254 0.2837 0.2837 0.2373 0.2434 0.2472 0.2575 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56918095 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403084.97483702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02478817 PAW double counting = 61982.45031308 -60361.15350723 entropy T*S EENTRO = 0.00071593 eigenvalues EBANDS = -2480.97322332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92976870 eV energy without entropy = -416.93048463 energy(sigma->0) = -416.93000734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2952 total energy-change (2. order) :-0.9134463E-05 (-0.3079706E-07) number of electron 674.0000013 magnetization 0.0007495 augmentation part 200.2126994 magnetization 0.0006058 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.306789 electrons x Angstroem Tr[quadrupol] -14430.418657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002753 eV added-field ion interaction -2.585641 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06387643 Ewald energy TEWEN = 353125.17616744 -Hartree energ DENC = -403084.98626250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02475122 PAW double counting = 61982.42380309 -60361.12685806 entropy T*S EENTRO = 0.00071309 eigenvalues EBANDS = -2486.45660185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92977783 eV energy without entropy = -416.93049092 energy(sigma->0) = -416.93001553 -------------------------------------------------------------------------------------------------------- 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 -73.7526 2 -73.7466 3 -73.7567 4 -73.7428 5 -73.7518 6 -73.7379 7 -73.7505 8 -73.7442 9 -73.7496 10 -73.7477 11 -73.7523 12 -73.7513 13 -73.7452 14 -73.7438 15 -73.7496 16 -73.7433 17 -74.2749 18 -74.2692 19 -74.2724 20 -74.2656 21 -74.2634 22 -74.2693 23 -74.2608 24 -74.2709 25 -74.2716 26 -74.2701 27 -74.2639 28 -74.2693 29 -74.2728 30 -74.2787 31 -74.2599 32 -74.2828 33 -74.3092 34 -74.2656 35 -74.3033 36 -74.2819 37 -74.2626 38 -74.2736 39 -74.2676 40 -74.2789 41 -74.2663 42 -74.2736 43 -74.2680 44 -74.2622 45 -74.2528 46 -74.2728 47 -74.2923 48 -74.2623 49 -73.9188 50 -73.7322 51 -73.8130 52 -73.7342 53 -73.7765 54 -73.7657 55 -73.7658 56 -73.7796 57 -73.7481 58 -73.7601 59 -73.7720 60 -73.7524 61 -73.7901 62 -73.7192 63 -73.7804 64 -73.7836 65 -41.1352 66 -40.9095 67 -39.8952 68 -40.1288 69 -77.5909 70 -76.4306 71 -76.9811 72 -76.9937 73 -95.1454 E-fermi : -0.1025 XC(G=0): -5.1585 alpha+bet : -5.3876 Fermi energy: -0.1024894000 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9609 1.00000 2 -22.1619 1.00000 3 -21.5801 1.00000 4 -20.9349 1.00000 5 -10.7964 1.00000 6 -10.0808 1.00000 7 -9.7069 1.00000 8 -8.9480 1.00000 9 -8.3491 1.00000 10 -7.8933 1.00000 11 -7.8722 1.00000 12 -7.8680 1.00000 13 -7.8619 1.00000 14 -7.8605 1.00000 15 -7.8593 1.00000 16 -7.7265 1.00000 17 -7.2357 1.00000 18 -7.1789 1.00000 19 -7.0869 1.00000 20 -7.0571 1.00000 21 -6.9405 1.00000 22 -6.9387 1.00000 23 -6.9341 1.00000 24 -6.8057 1.00000 25 -6.7940 1.00000 26 -6.7925 1.00000 27 -6.7908 1.00000 28 -6.7826 1.00000 29 -6.7797 1.00000 30 -6.7723 1.00000 31 -6.7713 1.00000 32 -6.7665 1.00000 33 -6.5973 1.00000 34 -6.3317 1.00000 35 -6.3298 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72898 E6 (eV) : -19.9500 E8 (eV) : -17.7790 % 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 388778.73685387931.60755************ -399.89455 -2.09113 139.36870 Hartree399015.43480398336.96498************ -239.54739 -0.55113 142.16343 E(xc) -2990.99047 -2991.54881 -3010.76528 -0.56529 0.03764 -0.03499 Local ************************805657.20345 615.11158 9.51616 -277.22795 n-local 307.21462 306.64984 242.19832 -1.02586 -0.41854 -1.05380 augment 3335.75553 3336.48577 3452.07488 0.92631 -0.89817 -0.51560 Kinetic 9849.64861 9853.19725 10189.61292 24.41757 -6.69441 -3.53977 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69273 -39.62461 -26.69565 0.02178 0.00736 -0.02820 ------------------------------------------------------------------------------------- Total -64.36799 -64.73041 4.30860 -0.55585 -1.09222 -0.86818 in kB -33.34629 -33.53405 2.23210 -0.28796 -0.56583 -0.44977 external pressure = -21.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.568E+00 0.377E+00 0.287E+04 0.558E+00 -.363E+00 -.287E+04 0.641E-02 -.133E-01 -.990E+00 0.571E-03 -.364E-03 0.156E-01 -.244E+00 -.653E+00 0.287E+04 0.227E+00 0.664E+00 -.287E+04 0.153E-01 -.785E-02 -.101E+01 0.265E-04 0.648E-03 0.153E-01 -.381E+00 -.321E+00 0.287E+04 0.387E+00 0.335E+00 -.287E+04 -.263E-02 -.604E-02 -.101E+01 -.106E-02 -.825E-03 0.158E-01 0.409E+00 -.938E+00 0.287E+04 -.397E+00 0.962E+00 -.287E+04 -.144E-01 -.243E-01 -.103E+01 -.581E-03 -.756E-04 0.151E-01 0.312E+00 0.224E+00 0.287E+04 -.316E+00 -.263E+00 -.287E+04 0.651E-02 0.401E-01 -.101E+01 0.634E-03 -.212E-03 0.153E-01 -.663E+00 -.165E+00 0.287E+04 0.645E+00 0.148E+00 -.287E+04 0.231E-01 0.148E-01 -.106E+01 -.106E-03 0.127E-03 0.150E-01 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-.281E+01 -.824E-04 0.237E-03 -.879E-02 ----------------------------------------------------------------------------------------------- -.436E+02 0.899E+01 -.134E+02 0.796E-12 0.199E-12 -.500E-11 0.436E+02 -.899E+01 0.113E+02 -.178E-02 -.176E-03 0.214E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01813 6.37293 0.01881 -0.003631 0.000535 0.011142 9.63291 8.77141 0.01500 -0.001803 0.003723 -0.001352 8.24810 6.37263 0.02099 0.002236 0.006592 0.012907 6.86166 8.77287 0.01663 -0.002903 -0.000460 0.009753 12.40532 3.97015 0.02077 0.003049 0.000440 0.011567 11.01949 1.57096 0.01967 0.005074 -0.001807 0.030295 9.63355 3.97153 0.01739 0.001544 0.002779 0.019073 2.70347 1.57266 0.01930 0.009927 0.006600 0.013838 15.17673 8.77304 0.02082 -0.000938 0.000509 0.007611 13.78970 6.37250 0.01980 -0.007690 -0.000777 0.002726 12.40429 8.77195 0.01809 -0.000895 -0.001489 0.006719 5.47598 6.37240 0.02135 0.001748 0.004890 0.004833 8.24788 1.57001 0.01916 -0.000267 -0.001732 0.022325 6.86205 3.97121 0.02097 -0.000247 -0.000787 -0.000913 5.47537 1.57053 0.02098 -0.008955 -0.002742 0.016422 4.08928 3.97100 0.01959 -0.004207 -0.002920 0.018182 12.40444 7.16881 2.31574 -0.005274 0.000788 -0.036799 11.02044 4.76932 2.31435 -0.010700 -0.001527 -0.025558 9.63342 7.17053 2.31989 0.003555 -0.002879 -0.039254 13.79467 4.76851 2.32128 -0.013269 -0.006397 -0.049705 11.01798 9.57038 2.31545 0.008560 -0.001726 -0.032070 4.09246 2.37392 2.32426 0.021878 -0.003976 0.002249 8.24913 9.57299 2.31066 0.005251 -0.006381 -0.030462 12.41402 2.37403 2.32508 -0.002874 -0.012250 -0.035556 8.24562 4.77070 2.31765 0.018983 -0.019002 -0.043556 6.86203 7.16896 2.31837 0.014120 0.002956 -0.056460 5.47440 4.76928 2.31961 0.018726 -0.008708 -0.077965 15.17673 7.16583 2.31619 -0.010015 0.013440 -0.061893 9.63424 2.36998 2.31690 -0.001090 0.001777 -0.022502 13.79046 9.57119 2.31772 -0.008301 0.004311 -0.028026 6.85721 2.37198 2.31854 0.020304 -0.009456 -0.036127 16.56394 9.56847 2.31801 0.000613 0.020817 -0.036368 5.47692 3.16733 4.58197 0.024806 0.007411 0.005826 4.09025 5.56678 4.56918 -0.001471 -0.000786 -0.043720 2.71626 3.16822 4.59518 -0.014024 -0.006394 -0.016359 12.40083 5.56205 4.56837 -0.011900 -0.001133 -0.020959 6.86517 0.76705 4.57470 -0.016913 -0.004465 -0.001439 11.01969 7.96553 4.57081 0.004307 0.005142 -0.012324 4.08990 0.76183 4.57104 -0.003369 -0.003077 -0.002353 13.79206 7.97020 4.56565 0.001711 0.014621 -0.024015 9.63190 5.56080 4.57706 0.003093 0.006624 -0.013693 8.25105 3.16015 4.56912 0.021145 -0.024818 -0.044586 6.86798 5.56433 4.57008 0.031405 0.042130 -0.099524 11.02065 3.16276 4.57130 0.025763 -0.019450 -0.035701 8.24637 7.96651 4.57041 -0.001281 0.013505 -0.025603 1.31743 0.76616 4.56941 0.019995 0.008825 0.003892 5.47561 7.96976 4.56795 -0.000028 0.055763 -0.073852 9.63278 0.76729 4.57574 0.020099 0.004402 -0.015605 6.87113 3.94649 6.83044 -0.063480 0.061436 -0.097965 5.47522 1.54479 6.86531 -0.030159 -0.026680 0.066027 4.07924 3.97153 6.87993 -0.062051 0.030188 0.024001 8.25238 1.55434 6.88850 0.009374 -0.043877 -0.036697 5.49081 6.38714 6.82413 -0.029500 0.062989 -0.067931 15.17359 8.76538 6.86856 0.007942 0.009563 0.047035 13.77241 6.37326 6.83956 0.004378 0.023499 0.020545 12.40349 8.76112 6.86502 -0.006931 0.007032 0.047858 2.70090 1.54723 6.86669 0.010506 0.024307 0.059788 12.39383 3.95802 6.86750 0.013707 0.013797 0.054330 11.01869 1.55661 6.86675 0.010692 0.003940 0.053755 9.64532 3.95564 6.87514 0.097541 0.007979 -0.104823 9.63263 8.75359 6.86570 0.007937 0.026381 0.046142 8.26154 6.36501 6.88719 0.101967 0.167401 -0.215436 6.86759 8.76165 6.86575 0.007211 0.030042 0.046810 11.01386 6.35693 6.86818 0.009057 0.016665 0.048734 7.97753 3.69343 9.27387 0.401357 0.018933 -0.425202 7.92794 5.26037 9.08119 0.370359 0.313044 -0.190675 5.52217 4.63191 9.41212 0.009969 0.128178 -0.091573 4.58497 5.87789 9.36595 -0.078873 -0.054280 -0.074048 7.37950 4.46294 9.22729 -0.894244 -0.829437 -0.495939 4.60124 4.91092 9.21755 -0.223911 -0.266859 0.394419 8.80624 4.04973 11.28379 0.703061 0.497592 0.417846 6.57511 5.24652 11.58125 -0.018969 1.121265 0.491160 7.40172 4.07652 11.61334 -0.512792 -1.426534 0.826779 ----------------------------------------------------------------------------------- total drift: 0.000573 0.000115 0.004971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6587585584 eV energy without entropy= -454.6594716435 energy(sigma->0) = -454.65899625 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 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 0.213 7.202 7.791 9 0.375 0.214 7.203 7.791 10 0.375 0.213 7.203 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 0.213 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.836 19 0.365 0.273 7.197 7.835 20 0.366 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.197 7.835 25 0.366 0.273 7.197 7.836 26 0.366 0.273 7.198 7.837 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.838 29 0.365 0.273 7.197 7.834 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.199 7.836 32 0.365 0.273 7.195 7.834 33 0.367 0.277 7.191 7.835 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.191 7.833 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.198 7.839 41 0.365 0.273 7.199 7.837 42 0.366 0.275 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.273 7.199 7.839 45 0.365 0.272 7.201 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.838 49 0.364 0.228 7.209 7.801 50 0.375 0.214 7.208 7.797 51 0.356 0.214 7.204 7.774 52 0.376 0.215 7.207 7.798 53 0.374 0.218 7.221 7.812 54 0.376 0.216 7.203 7.794 55 0.377 0.216 7.210 7.802 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.204 7.793 58 0.375 0.215 7.204 7.794 59 0.376 0.216 7.201 7.794 60 0.378 0.218 7.212 7.807 61 0.377 0.217 7.199 7.793 62 0.380 0.218 7.218 7.816 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.200 7.795 65 1.165 0.645 0.363 2.173 66 1.156 0.644 0.356 2.156 67 1.166 0.667 0.352 2.185 68 1.171 0.626 0.350 2.146 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.155 0.625 0.000 0.780 72 0.155 0.626 0.000 0.781 73 0.521 0.697 0.120 1.338 -------------------------------------------------- tot 29.47 21.46 462.40 513.33 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 -0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6228.370 User time (sec): 4981.326 System time (sec): 1247.045 Elapsed time (sec): 6233.672 Maximum memory used (kb): 215908. Average memory used (kb): N/A Minor page faults: 191910 Major page faults: 9 Voluntary context switches: 3758