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 15:05:08 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 1 2.77 6 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 11 2.77 6 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- 31 2.76 33 2.76 39 2.77 27 2.77 24 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 17 2.77 26 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 35 2.77 55 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 40 2.77 31 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 2.80 61 2.80 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 62 2.80 60 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 41 2.76 27 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 2.81 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 48 2.77 45 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 2.70 33 2.76 52 2.76 42 2.76 60 2.78 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 2.76 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 52 2.77 54 2.77 61 2.77 64 2.78 38 2.80 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 2.78 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 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.80 39 2.80 62 0.414 0.663 0.237- 66 2.47 64 2.75 61 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80 45 2.81 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 0.528 0.385 0.319- 69 0.98 66 1.59 49 2.70 66 0.441 0.549 0.312- 69 1.00 65 1.59 62 2.47 67 0.257 0.483 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 0.464 0.318- 65 0.98 66 1.00 70 0.159 0.512 0.317- 68 0.98 67 0.98 71 0.583 0.421 0.388- 72 0.319 0.547 0.399- 73 0.456 0.424 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) 0.661917630 0.663735350 0.000652470 0.412074530 0.913540000 0.000519150 0.412086820 0.663707200 0.000727980 0.162042320 0.913689050 0.000577670 0.912164580 0.413486550 0.000720270 0.912107200 0.163609570 0.000686000 0.662087990 0.413631250 0.000605300 0.161942980 0.163790100 0.000669470 0.912024600 0.913706560 0.000721960 0.911924580 0.663689580 0.000685200 0.662016800 0.913592870 0.000627270 0.162063640 0.663681930 0.000738960 0.662164480 0.163510330 0.000666830 0.412124940 0.413595870 0.000725320 0.412062700 0.163564550 0.000728220 0.162039750 0.413573420 0.000680940 0.745510630 0.746627480 0.079704320 0.745629380 0.496718880 0.079658910 0.495490320 0.746804600 0.079846260 0.995898250 0.496632130 0.079891880 0.495402540 0.996749140 0.079695420 0.245507480 0.247234620 0.080003210 0.245526220 0.997017490 0.079530580 0.996067210 0.247241570 0.080025270 0.495298010 0.496853430 0.079769220 0.245605650 0.746642930 0.079791780 0.245415610 0.496710760 0.079830320 0.995712350 0.746323870 0.079716160 0.745549490 0.246828740 0.079746840 0.745419320 0.996836120 0.079774190 0.494981360 0.247030320 0.079800840 0.995720350 0.996559690 0.079783940 0.329064780 0.329874910 0.157717200 0.079027750 0.579772830 0.157268020 0.079995300 0.329958710 0.158164410 0.828854780 0.579280710 0.157243990 0.579256840 0.079880960 0.157466040 0.579126100 0.829606110 0.157329890 0.329213900 0.079338240 0.157339040 0.828936460 0.830098840 0.157150780 0.579177500 0.579153600 0.157545710 0.579661040 0.329111430 0.157267200 0.329702070 0.579539840 0.157291040 0.829330020 0.329386710 0.157343880 0.328927540 0.829712430 0.157313920 0.078927410 0.079794820 0.157284500 0.078837270 0.830068630 0.157223670 0.828886000 0.079910470 0.157499200 0.414190620 0.411046500 0.235098550 0.413385430 0.160871470 0.236321700 0.161076510 0.413627880 0.236809340 0.663400210 0.161857600 0.237105170 0.162604470 0.665234500 0.234884290 0.912138200 0.912915170 0.236430720 0.910323120 0.663778920 0.235427030 0.662502110 0.912469670 0.236308560 0.163029820 0.161152340 0.236367720 0.911762080 0.412228170 0.236394960 0.912783640 0.162116810 0.236369300 0.664017030 0.411973010 0.236636230 0.412975260 0.911694950 0.236332110 0.413698400 0.663007640 0.237016860 0.163158540 0.912536630 0.236334080 0.662367240 0.662075550 0.236417580 0.527664980 0.384555460 0.319172160 0.441362080 0.548595080 0.312491290 0.256775480 0.482598030 0.323965640 0.107486580 0.612329650 0.322381740 0.432920790 0.464367390 0.317601730 0.159276510 0.511515460 0.317321020 0.583472050 0.421477640 0.388381470 0.319320170 0.546712840 0.398690440 0.455968360 0.424175920 0.399771080 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) 0.66191763 0.66373535 0.00065247 0.41207453 0.91354000 0.00051915 0.41208682 0.66370720 0.00072798 0.16204232 0.91368905 0.00057767 0.91216458 0.41348655 0.00072027 0.91210720 0.16360957 0.00068600 0.66208799 0.41363125 0.00060530 0.16194298 0.16379010 0.00066947 0.91202460 0.91370656 0.00072196 0.91192458 0.66368958 0.00068520 0.66201680 0.91359287 0.00062727 0.16206364 0.66368193 0.00073896 0.66216448 0.16351033 0.00066683 0.41212494 0.41359587 0.00072532 0.41206270 0.16356455 0.00072822 0.16203975 0.41357342 0.00068094 0.74551063 0.74662748 0.07970432 0.74562938 0.49671888 0.07965891 0.49549032 0.74680460 0.07984626 0.99589825 0.49663213 0.07989188 0.49540254 0.99674914 0.07969542 0.24550748 0.24723462 0.08000321 0.24552622 0.99701749 0.07953058 0.99606721 0.24724157 0.08002527 0.49529801 0.49685343 0.07976922 0.24560565 0.74664293 0.07979178 0.24541561 0.49671076 0.07983032 0.99571235 0.74632387 0.07971616 0.74554949 0.24682874 0.07974684 0.74541932 0.99683612 0.07977419 0.49498136 0.24703032 0.07980084 0.99572035 0.99655969 0.07978394 0.32906478 0.32987491 0.15771720 0.07902775 0.57977283 0.15726802 0.07999530 0.32995871 0.15816441 0.82885478 0.57928071 0.15724399 0.57925684 0.07988096 0.15746604 0.57912610 0.82960611 0.15732989 0.32921390 0.07933824 0.15733904 0.82893646 0.83009884 0.15715078 0.57917750 0.57915360 0.15754571 0.57966104 0.32911143 0.15726720 0.32970207 0.57953984 0.15729104 0.82933002 0.32938671 0.15734388 0.32892754 0.82971243 0.15731392 0.07892741 0.07979482 0.15728450 0.07883727 0.83006863 0.15722367 0.82888600 0.07991047 0.15749920 0.41419062 0.41104650 0.23509855 0.41338543 0.16087147 0.23632170 0.16107651 0.41362788 0.23680934 0.66340021 0.16185760 0.23710517 0.16260447 0.66523450 0.23488429 0.91213820 0.91291517 0.23643072 0.91032312 0.66377892 0.23542703 0.66250211 0.91246967 0.23630856 0.16302982 0.16115234 0.23636772 0.91176208 0.41222817 0.23639496 0.91278364 0.16211681 0.23636930 0.66401703 0.41197301 0.23663623 0.41297526 0.91169495 0.23633211 0.41369840 0.66300764 0.23701686 0.16315854 0.91253663 0.23633408 0.66236724 0.66207555 0.23641758 0.52766498 0.38455546 0.31917216 0.44136208 0.54859508 0.31249129 0.25677548 0.48259803 0.32396564 0.10748658 0.61232965 0.32238174 0.43292079 0.46436739 0.31760173 0.15927651 0.51151546 0.31732102 0.58347205 0.42147764 0.38838147 0.31932017 0.54671284 0.39869044 0.45596836 0.42417592 0.39977108 position of ions in cartesian coordinates (Angst): 11.01799741 6.37287923 0.01895583 9.63279156 8.77138771 0.01508256 8.24799234 6.37260895 0.02114957 6.86153589 8.77281882 0.01678271 12.40521858 3.97010623 0.02092558 11.01940202 1.57090327 0.01992995 9.63344675 3.97149557 0.01758542 2.70340764 1.57263663 0.01944972 15.17661094 8.77298694 0.02097468 13.78954556 6.37243977 0.01990671 12.40416941 8.77189534 0.01822371 5.47587044 6.37236632 0.02146857 8.24776213 1.56995041 0.01937302 6.86193547 3.97115587 0.02107230 5.47520945 1.57047101 0.02115655 4.08914171 3.97094031 0.01978295 12.40429291 7.16877105 2.31560270 11.02025380 4.76926449 2.31428343 9.63332477 7.17047167 2.31972640 13.79447866 4.76843155 2.32105177 11.01790647 9.57032331 2.31534413 4.09244930 2.37383224 2.32428617 8.24904047 9.57289988 2.31055513 12.41386795 2.37389897 2.32492707 8.24560099 4.77055637 2.31748820 6.86198240 7.16891939 2.31814362 5.47438911 4.76918652 2.31926330 15.17657113 7.16585592 2.31594668 9.63411472 2.36993517 2.31683801 13.79029950 9.57115845 2.31763259 6.85720856 2.37187065 2.31840684 16.56382943 9.56850430 2.31791585 5.47695294 3.16730601 4.58206499 4.09011404 5.56671002 4.56901522 2.71600924 3.16811062 4.59505752 12.40064275 5.56198492 4.56831710 6.86497830 0.76697996 4.57476818 11.01959222 7.96549340 4.57081270 4.08976887 0.76176901 4.57107853 13.79194594 7.97022436 4.56560912 9.63179127 5.56076446 4.57708279 8.25105612 3.15997543 4.56899140 6.86802341 5.56447296 4.56968401 11.02063695 3.16261854 4.57121914 8.24625537 7.96651423 4.57034873 1.31739879 0.76615288 4.56949401 5.47550431 7.96993430 4.56772675 9.63275523 0.76726330 4.57573156 6.87070515 3.94667800 6.83017981 5.47494547 1.54461330 6.86571526 4.07876426 3.97146321 6.87988238 8.25230072 1.55408166 6.88847696 5.49047316 6.38727337 6.82395504 15.17348339 8.76538838 6.86888256 13.77228558 6.37329757 6.83972294 12.40332360 8.76111090 6.86533351 2.70083503 1.54731008 6.86705225 12.39378034 3.95802385 6.86784364 11.01862660 1.55657048 6.86709816 9.64564146 3.95557392 6.87485312 9.63254992 8.75367239 6.86601770 8.26198179 6.36589210 6.88591134 6.86752292 8.76175382 6.86607493 11.01378117 6.35694260 6.86850081 7.98193221 3.69232331 9.27272092 7.93444598 5.26735572 9.07862553 5.52210164 4.63368263 9.41198307 4.58611131 5.87930552 9.36596695 7.37394632 4.45864047 9.22709614 4.60144269 4.91133439 9.21894083 8.80533581 4.04683297 11.28341827 6.57094552 5.24928332 11.58291870 7.40667302 4.07274060 11.61431390 -------------------------------------------------------------------------------------------------------- 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 4649 (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) : 0.4229367E+04 (-0.2538758E+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] -14426.142774 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 = 1353.65634231 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403600.40167778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97625304 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00002166 eigenvalues EBANDS = 2469.51051769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.36731243 eV energy without entropy = 4229.36729077 energy(sigma->0) = 4229.36730521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4332880E+04 (-0.3928424E+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] -14426.142774 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 = 1353.65634231 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403600.40167778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97625304 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00283193 eigenvalues EBANDS = -1863.37236489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.51275987 eV energy without entropy = -103.51559180 energy(sigma->0) = -103.51370385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3230142E+03 (-0.3018348E+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] -14426.142774 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 = 1353.65634231 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403600.40167778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97625304 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00945548 eigenvalues EBANDS = -2186.39318444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.52695587 eV energy without entropy = -426.53641135 energy(sigma->0) = -426.53010770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8534390E+01 (-0.8435065E+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] -14426.142774 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 = 1353.65634231 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403600.40167778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97625304 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01148930 eigenvalues EBANDS = -2194.92960851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06134613 eV energy without entropy = -435.07283543 energy(sigma->0) = -435.06517589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.2855856E+00 (-0.2848841E+00) number of electron 674.0000012 magnetization 69.8793122 augmentation part 188.3754490 magnetization 53.5869686 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem Tr[quadrupol] -14426.142774 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) = 0.10020E+02 rms(broyden)= 0.10019E+02 rms(prec ) = 0.10094E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634231 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403600.40167778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97625304 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01158650 eigenvalues EBANDS = -2195.21529133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.34693174 eV energy without entropy = -435.35851824 energy(sigma->0) = -435.35079391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4703111E+02 (-0.1102878E+02) number of electron 674.0000013 magnetization 67.0641918 augmentation part 199.4330781 magnetization 50.3424096 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.752384 electrons x Angstroem Tr[quadrupol] -14412.660737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016561 eV added-field ion interaction 8.585063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72068E+01 rms(broyden)= 0.72063E+01 rms(prec ) = 0.76889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9251 0.9251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.22077332 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -402760.95224441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15630926 PAW double counting = 52130.73460398 -50422.64958964 entropy T*S EENTRO = 0.01935122 eigenvalues EBANDS = -2910.61895852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.31582298 eV energy without entropy = -388.33517420 energy(sigma->0) = -388.32227339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.3854091E+03 (-0.4093246E+02) number of electron 674.0000012 magnetization 65.4984755 augmentation part 182.4456826 magnetization 47.2200803 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.286388 electrons x Angstroem Tr[quadrupol] -14432.009787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.156113 eV added-field ion interaction -127.999182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14581E+02 rms(broyden)= 0.14581E+02 rms(prec ) = 0.19389E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6198 1.0855 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.49697548 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403614.84685386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.61738690 PAW double counting = 56211.53976356 -54537.48288919 entropy T*S EENTRO = 0.00468202 eigenvalues EBANDS = -2262.82793629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -773.72493957 eV energy without entropy = -773.72962159 energy(sigma->0) = -773.72650025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10029 total energy-change (2. order) : 0.2776986E+03 (-0.1084724E+02) number of electron 674.0000013 magnetization 62.7387784 augmentation part 196.0541350 magnetization 50.3792030 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.090489 electrons x Angstroem Tr[quadrupol] -14431.119237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.127848 eV added-field ion interaction 61.276749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90591E+01 rms(broyden)= 0.90588E+01 rms(prec ) = 0.10259E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6362 1.4139 0.3286 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.80117202 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403374.33605295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.60787088 PAW double counting = 58211.33762178 -56561.77237140 entropy T*S EENTRO = -0.02442711 eigenvalues EBANDS = -2391.41409940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.02635436 eV energy without entropy = -496.00192725 energy(sigma->0) = -496.01821199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.7984157E+02 (-0.6879184E+01) number of electron 674.0000013 magnetization 60.2059382 augmentation part 199.9967287 magnetization 48.8614126 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.591182 electrons x Angstroem Tr[quadrupol] -14410.781029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010224 eV added-field ion interaction -12.037258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57321E+01 rms(broyden)= 0.57316E+01 rms(prec ) = 0.77073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 1.7120 0.6339 0.3846 0.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60478880 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -402760.96770302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.55295480 PAW double counting = 60922.60301791 -59301.85894135 entropy T*S EENTRO = -0.02655075 eigenvalues EBANDS = -2827.86628060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18478239 eV energy without entropy = -416.15823164 energy(sigma->0) = -416.17593214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.4186669E+02 (-0.3763905E+01) number of electron 674.0000013 magnetization 58.1207321 augmentation part 200.4270411 magnetization 42.3657168 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.409448 electrons x Angstroem Tr[quadrupol] -14429.908390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058116 eV added-field ion interaction -45.519206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30110E+01 rms(broyden)= 0.30108E+01 rms(prec ) = 0.39607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7255 1.9203 0.5967 0.5967 0.3880 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.07494892 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403230.86466723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77419417 PAW double counting = 61368.34021798 -59741.44402241 entropy T*S EENTRO = 0.01955105 eigenvalues EBANDS = -2290.99224669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.31809240 eV energy without entropy = -374.33764345 energy(sigma->0) = -374.32460941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) :-0.1793647E+02 (-0.1978779E+01) number of electron 674.0000013 magnetization 56.6032886 augmentation part 200.5023492 magnetization 41.1479952 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.577339 electrons x Angstroem Tr[quadrupol] -14435.599902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009751 eV added-field ion interaction 22.090700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45038E+01 rms(broyden)= 0.45032E+01 rms(prec ) = 0.59876E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 2.1902 0.7029 0.4571 0.4571 0.1269 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.73321972 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403312.81158984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85024665 PAW double counting = 62058.84772840 -60436.52412390 entropy T*S EENTRO = -0.02114256 eigenvalues EBANDS = -2289.10283733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.25456706 eV energy without entropy = -392.23342450 energy(sigma->0) = -392.24751954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9928 total energy-change (2. order) : 0.1579951E+02 (-0.5622575E+00) number of electron 674.0000013 magnetization 55.8154286 augmentation part 200.7971748 magnetization 40.6618557 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.638828 electrons x Angstroem Tr[quadrupol] -14430.037221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011939 eV added-field ion interaction 22.537452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27683E+01 rms(broyden)= 0.27682E+01 rms(prec ) = 0.34699E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 2.0172 0.6606 0.6606 0.4274 0.4274 0.1266 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.17778379 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403207.03421976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49266609 PAW double counting = 62682.94741308 -61067.72135506 entropy T*S EENTRO = -0.00814480 eigenvalues EBANDS = -2372.08313429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.45505915 eV energy without entropy = -376.44691435 energy(sigma->0) = -376.45234421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) : 0.2783382E+01 (-0.2874838E+00) number of electron 674.0000013 magnetization 54.6822993 augmentation part 201.2108289 magnetization 38.5671881 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.623087 electrons x Angstroem Tr[quadrupol] -14425.572557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011358 eV added-field ion interaction 16.404986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19896E+01 rms(broyden)= 0.19895E+01 rms(prec ) = 0.25481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6417 2.0888 0.6436 0.6436 0.6266 0.3727 0.3727 0.1267 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.04589887 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403107.63042606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40814048 PAW double counting = 62286.56887068 -60667.16779479 entropy T*S EENTRO = -0.00130315 eigenvalues EBANDS = -2466.66899461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.67167677 eV energy without entropy = -373.67037362 energy(sigma->0) = -373.67124239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) :-0.1425388E+01 (-0.1642121E+00) number of electron 674.0000013 magnetization 53.0669391 augmentation part 201.1122861 magnetization 37.2575923 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.543507 electrons x Angstroem Tr[quadrupol] -14422.647750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008642 eV added-field ion interaction 19.174588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12539E+01 rms(broyden)= 0.12538E+01 rms(prec ) = 0.13101E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6409 2.1422 0.7739 0.7739 0.6133 0.3974 0.3974 0.1267 0.3033 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.81821699 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403052.69069649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.14412552 PAW double counting = 62471.27081176 -60853.32921676 entropy T*S EENTRO = -0.01405528 eigenvalues EBANDS = -2521.07018241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.09706485 eV energy without entropy = -375.08300957 energy(sigma->0) = -375.09237976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) :-0.5013574E+01 (-0.1163308E+00) number of electron 674.0000013 magnetization 50.9971441 augmentation part 201.0469758 magnetization 35.8488301 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.465248 electrons x Angstroem Tr[quadrupol] -14420.720725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006332 eV added-field ion interaction 13.637431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16007E+01 rms(broyden)= 0.16006E+01 rms(prec ) = 0.19474E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6526 2.0468 0.8407 0.8407 0.6963 0.6963 0.3944 0.3944 0.1267 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.28336949 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403039.30755483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.93867775 PAW double counting = 62658.33574564 -61041.51480324 entropy T*S EENTRO = -0.01695896 eigenvalues EBANDS = -2529.60304696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.11063929 eV energy without entropy = -380.09368034 energy(sigma->0) = -380.10498631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.2534175E+01 (-0.1348053E+00) number of electron 674.0000013 magnetization 49.0783968 augmentation part 200.5578874 magnetization 33.4581884 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.267484 electrons x Angstroem Tr[quadrupol] -14423.517808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002093 eV added-field ion interaction 7.042468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13363E+01 rms(broyden)= 0.13363E+01 rms(prec ) = 0.16420E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6662 1.9101 1.0817 1.0817 0.7186 0.7186 0.4828 0.3681 0.3681 0.1267 0.2695 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.69264610 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403129.66521175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.61190329 PAW double counting = 62575.54969824 -60955.90901465 entropy T*S EENTRO = -0.00603533 eigenvalues EBANDS = -2436.69273193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.64481421 eV energy without entropy = -382.63877887 energy(sigma->0) = -382.64280243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10759 total energy-change (2. order) :-0.3124566E+01 (-0.1263014E+00) number of electron 674.0000013 magnetization 45.8698907 augmentation part 200.2095336 magnetization 30.5876607 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.117716 electrons x Angstroem Tr[quadrupol] -14426.276942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 3.099284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97764E+00 rms(broyden)= 0.97762E+00 rms(prec ) = 0.11551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7107 1.9171 1.9171 1.0685 0.6848 0.6848 0.6615 0.3704 0.3704 0.1267 0.2855 0.2463 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.75115000 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403206.59537992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13529390 PAW double counting = 62499.26847468 -60877.82585162 entropy T*S EENTRO = -0.00502195 eigenvalues EBANDS = -2358.27197664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.76937975 eV energy without entropy = -385.76435780 energy(sigma->0) = -385.76770576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11307 total energy-change (2. order) :-0.5444457E+01 (-0.1597714E+00) number of electron 674.0000013 magnetization 43.5519830 augmentation part 200.1019145 magnetization 28.8920697 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.044581 electrons x Angstroem Tr[quadrupol] -14428.056330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction -2.237865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71768E+00 rms(broyden)= 0.71766E+00 rms(prec ) = 0.84708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 2.0707 2.0707 1.1092 0.6813 0.6813 0.7030 0.3842 0.3842 0.3976 0.1267 0.2645 0.2645 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41434820 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403253.64292446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.16118572 PAW double counting = 62435.25732198 -60813.24017417 entropy T*S EENTRO = -0.00405713 eigenvalues EBANDS = -2307.93346824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.21383630 eV energy without entropy = -391.20977916 energy(sigma->0) = -391.21248392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.3270491E+01 (-0.8064850E-01) number of electron 674.0000013 magnetization 40.6487585 augmentation part 200.2197280 magnetization 26.7605898 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.032748 electrons x Angstroem Tr[quadrupol] -14427.643424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.839290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76884E+00 rms(broyden)= 0.76883E+00 rms(prec ) = 0.95383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7353 2.2710 2.1041 0.9792 0.9792 0.7415 0.7415 0.4946 0.3820 0.3820 0.3882 0.1267 0.2685 0.2415 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81294949 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403237.86735372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.83704600 PAW double counting = 62425.52276269 -60804.17582642 entropy T*S EENTRO = -0.00957815 eigenvalues EBANDS = -2324.37825899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.48432730 eV energy without entropy = -394.47474915 energy(sigma->0) = -394.48113458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.3409644E+01 (-0.1248209E+00) number of electron 674.0000013 magnetization 39.1110088 augmentation part 200.3935076 magnetization 26.5144880 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.063805 electrons x Angstroem Tr[quadrupol] -14426.899317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 3.583575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84633E+00 rms(broyden)= 0.84633E+00 rms(prec ) = 0.10293E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7257 2.3406 2.0964 1.0239 1.0239 0.7650 0.7650 0.5076 0.5076 0.3739 0.3739 0.1267 0.2860 0.2506 0.2506 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23572701 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403204.94560337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.52772840 PAW double counting = 62341.80652333 -60720.64659550 entropy T*S EENTRO = -0.01570306 eigenvalues EBANDS = -2363.62998022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.89397160 eV energy without entropy = -397.87826854 energy(sigma->0) = -397.88873724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10632 total energy-change (2. order) :-0.1245878E+01 (-0.3638019E-01) number of electron 674.0000013 magnetization 36.8819918 augmentation part 200.4244274 magnetization 24.9224773 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.099628 electrons x Angstroem Tr[quadrupol] -14426.750167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction 5.595591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83363E+00 rms(broyden)= 0.83363E+00 rms(prec ) = 0.10131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 2.5139 2.0914 1.1698 1.1698 0.7104 0.7104 0.6879 0.6879 0.3771 0.3771 0.1267 0.3376 0.2628 0.2628 0.1934 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.24757106 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403196.56764853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74387274 PAW double counting = 62297.52526497 -60676.23425207 entropy T*S EENTRO = -0.01668984 eigenvalues EBANDS = -2374.61189945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.13984931 eV energy without entropy = -399.12315948 energy(sigma->0) = -399.13428603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.1927873E+01 (-0.5690480E-01) number of electron 674.0000013 magnetization 32.5319979 augmentation part 200.3823720 magnetization 21.4492603 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.127593 electrons x Angstroem Tr[quadrupol] -14426.929121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000476 eV added-field ion interaction 7.166245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82141E+00 rms(broyden)= 0.82141E+00 rms(prec ) = 0.98828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 3.4646 2.2441 1.4511 1.4511 0.7044 0.7044 0.7147 0.7147 0.5492 0.3787 0.3787 0.1267 0.3248 0.2653 0.2479 0.1944 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.81803973 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403197.58581961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.44107945 PAW double counting = 62253.15353885 -60631.68764818 entropy T*S EENTRO = -0.01529283 eigenvalues EBANDS = -2375.96555151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.06772227 eV energy without entropy = -401.05242945 energy(sigma->0) = -401.06262466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12520 total energy-change (2. order) :-0.3001566E+01 (-0.1350505E+00) number of electron 674.0000013 magnetization 27.7973552 augmentation part 200.2678540 magnetization 18.4946618 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.114547 electrons x Angstroem Tr[quadrupol] -14427.834253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction 5.749961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69483E+00 rms(broyden)= 0.69482E+00 rms(prec ) = 0.79791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9007 4.8272 2.3103 1.5313 1.5313 0.7166 0.7166 0.7434 0.7434 0.6352 0.3773 0.3773 0.3818 0.1267 0.2896 0.2672 0.2468 0.1934 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.40184792 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403211.49402182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.29642706 PAW double counting = 62142.21947885 -60520.15549482 entropy T*S EENTRO = -0.02264596 eigenvalues EBANDS = -2362.08881147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.06928842 eV energy without entropy = -404.04664246 energy(sigma->0) = -404.06173977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12587 total energy-change (2. order) :-0.3205040E+01 (-0.1148087E+00) number of electron 674.0000013 magnetization 25.9719507 augmentation part 200.1925374 magnetization 18.5364247 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.031892 electrons x Angstroem Tr[quadrupol] -14429.152595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.505727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54071E+00 rms(broyden)= 0.54070E+00 rms(prec ) = 0.57390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8861 5.1240 2.3220 1.5617 1.5617 0.7197 0.7197 0.7717 0.7717 0.5690 0.3763 0.3763 0.3836 0.1267 0.2789 0.2789 0.2576 0.2478 0.1946 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15796807 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403228.05752330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74554180 PAW double counting = 62012.90499635 -60390.19901980 entropy T*S EENTRO = -0.02745500 eigenvalues EBANDS = -2342.57276791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.27432798 eV energy without entropy = -407.24687298 energy(sigma->0) = -407.26517631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.1810773E+01 (-0.1910061E-01) number of electron 674.0000013 magnetization 24.9587189 augmentation part 200.1439589 magnetization 18.3738970 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.030367 electrons x Angstroem Tr[quadrupol] -14429.802772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.433730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51259E+00 rms(broyden)= 0.51259E+00 rms(prec ) = 0.53545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 5.1540 2.3306 1.5680 1.5680 0.7203 0.7203 0.7727 0.7727 0.5609 0.3759 0.3759 0.3706 0.1267 0.2640 0.2640 0.2562 0.2500 0.1946 0.1946 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21851420 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403236.59893748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16531483 PAW double counting = 61978.48575321 -60355.61925705 entropy T*S EENTRO = -0.02944208 eigenvalues EBANDS = -2331.48097889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08510145 eV energy without entropy = -409.05565937 energy(sigma->0) = -409.07528742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.7478583E+00 (-0.5765752E-02) number of electron 674.0000013 magnetization 24.3968904 augmentation part 200.1291503 magnetization 18.3126437 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.080226 electrons x Angstroem Tr[quadrupol] -14430.113357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -6.660130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50614E+00 rms(broyden)= 0.50614E+00 rms(prec ) = 0.52731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8366 5.0796 2.2928 1.5487 1.5487 0.7198 0.7198 0.7800 0.7800 0.5011 0.3771 0.3771 0.4548 0.4871 0.3487 0.3487 0.1267 0.2626 0.2474 0.1950 0.1950 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.99195244 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403241.41210388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51382276 PAW double counting = 61961.66140258 -60338.71893531 entropy T*S EENTRO = -0.03047116 eigenvalues EBANDS = -2321.61255900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83295976 eV energy without entropy = -409.80248860 energy(sigma->0) = -409.82280271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) :-0.2703715E+00 (-0.2039403E-02) number of electron 674.0000013 magnetization 25.6623232 augmentation part 200.1198876 magnetization 19.8721263 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.096311 electrons x Angstroem Tr[quadrupol] -14430.277744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -6.271322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50360E+00 rms(broyden)= 0.50360E+00 rms(prec ) = 0.52130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 4.9397 2.0385 2.1908 1.4916 1.4916 0.7217 0.7217 0.7878 0.7878 0.6119 0.6119 0.3785 0.3785 0.4316 0.1267 0.3331 0.2704 0.2704 0.2467 0.1935 0.1964 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.38067743 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403243.96041407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28173435 PAW double counting = 61951.71147415 -60328.72173305 entropy T*S EENTRO = -0.03036186 eigenvalues EBANDS = -2319.53864002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10333127 eV energy without entropy = -410.07296940 energy(sigma->0) = -410.09321065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) : 0.4017337E+00 (-0.3029977E-02) number of electron 674.0000013 magnetization 29.0468021 augmentation part 200.1387679 magnetization 22.5465741 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.062466 electrons x Angstroem Tr[quadrupol] -14429.914119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -5.744866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49906E+00 rms(broyden)= 0.49906E+00 rms(prec ) = 0.52211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 5.2510 3.6227 2.1920 1.4462 1.4462 0.9819 0.9819 0.7191 0.7191 0.6667 0.6667 0.6367 0.3779 0.3779 0.1267 0.3635 0.3052 0.2679 0.2468 0.2546 0.1936 0.1961 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90729039 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403238.69482977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63612352 PAW double counting = 61972.82262703 -60349.93884531 entropy T*S EENTRO = -0.02960094 eigenvalues EBANDS = -2325.17829431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70159758 eV energy without entropy = -409.67199664 energy(sigma->0) = -409.69173060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14487 total energy-change (2. order) :-0.1856995E+00 (-0.1820880E-01) number of electron 674.0000013 magnetization 31.4494696 augmentation part 200.1725163 magnetization 22.8888320 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.044347 electrons x Angstroem Tr[quadrupol] -14429.691836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 4.740106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45905E+00 rms(broyden)= 0.45903E+00 rms(prec ) = 0.47746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 5.3120 5.2020 2.2675 1.3895 1.3895 1.1706 1.1706 0.7168 0.7168 0.6811 0.6811 0.6289 0.3779 0.3779 0.3912 0.1267 0.3212 0.3212 0.2590 0.2579 0.2447 0.1936 0.1962 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39231955 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403230.53771824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.79272608 PAW double counting = 61995.77085303 -60372.98109571 entropy T*S EENTRO = -0.01389605 eigenvalues EBANDS = -2344.08441757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88729712 eV energy without entropy = -409.87340107 energy(sigma->0) = -409.88266510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13999 total energy-change (2. order) :-0.1046559E+01 (-0.1201630E-01) number of electron 674.0000013 magnetization 32.9105385 augmentation part 200.1778845 magnetization 23.4202320 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.060962 electrons x Angstroem Tr[quadrupol] -14429.187687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 4.515208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54692E+00 rms(broyden)= 0.54691E+00 rms(prec ) = 0.59393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 5.7470 5.2311 2.2907 1.3798 1.3798 1.1914 1.1914 0.7165 0.7165 0.6836 0.6836 0.6227 0.3779 0.3779 0.3905 0.1267 0.3193 0.3193 0.2587 0.2587 0.2442 0.1936 0.1962 0.1681 0.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.16737041 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403221.55462131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17785291 PAW double counting = 61992.83907788 -60369.95927867 entropy T*S EENTRO = -0.01127157 eigenvalues EBANDS = -2353.36691768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93385622 eV energy without entropy = -410.92258465 energy(sigma->0) = -410.93009903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10519 total energy-change (2. order) : 0.1774863E-01 (-0.1567626E-02) number of electron 674.0000013 magnetization 24.5949708 augmentation part 200.1857914 magnetization 14.6999718 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.100960 electrons x Angstroem Tr[quadrupol] -14428.632075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction 5.971624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58239E+00 rms(broyden)= 0.58239E+00 rms(prec ) = 0.63034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 6.1934 2.1817 1.8188 1.8188 1.4979 1.4979 1.1447 1.1447 0.7173 0.7173 0.6887 0.6887 0.6146 0.4834 0.3779 0.3779 0.1267 0.3537 0.3099 0.2615 0.2615 0.2457 0.1936 0.1960 0.2105 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62359671 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403214.39017922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30257853 PAW double counting = 62003.08797159 -60380.23313135 entropy T*S EENTRO = -0.01171701 eigenvalues EBANDS = -2362.06915865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91610759 eV energy without entropy = -410.90439058 energy(sigma->0) = -410.91220192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15523 total energy-change (2. order) :-0.8839750E+00 (-0.4719588E-01) number of electron 674.0000013 magnetization 16.5814941 augmentation part 200.1184661 magnetization 9.7137564 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.123752 electrons x Angstroem Tr[quadrupol] -14431.508070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -5.473572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56207E+00 rms(broyden)= 0.56206E+00 rms(prec ) = 0.64300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 8.1575 2.3784 2.3784 2.1343 1.6126 1.6126 1.1727 1.1727 0.7177 0.7177 0.7048 0.7048 0.5717 0.5717 0.3780 0.3780 0.1267 0.3842 0.3656 0.3088 0.2668 0.2467 0.2531 0.1681 0.1962 0.1933 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17825086 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403259.85395618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.25171346 PAW double counting = 61931.02736633 -60307.90223112 entropy T*S EENTRO = -0.02229165 eigenvalues EBANDS = -2305.25286614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80008263 eV energy without entropy = -411.77779099 energy(sigma->0) = -411.79265209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15583 total energy-change (2. order) :-0.3503687E+00 (-0.4296031E-01) number of electron 674.0000013 magnetization 6.3143890 augmentation part 199.9914410 magnetization 3.1126206 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.379327 electrons x Angstroem Tr[quadrupol] -14434.483821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004209 eV added-field ion interaction -15.645956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61155E+00 rms(broyden)= 0.61153E+00 rms(prec ) = 0.68092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1770 12.0134 2.6128 2.6128 2.1638 1.6653 1.6653 1.1656 1.1656 0.7178 0.7178 0.6778 0.6778 0.5926 0.5653 0.5653 0.3779 0.3779 0.1267 0.3651 0.3118 0.3047 0.2641 0.2529 0.2457 0.1681 0.1963 0.1936 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.00210514 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403302.47263674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94573293 PAW double counting = 61868.83474416 -60245.44303599 entropy T*S EENTRO = -0.01287501 eigenvalues EBANDS = -2252.77841766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15045136 eV energy without entropy = -412.13757635 energy(sigma->0) = -412.14615969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15843 total energy-change (2. order) :-0.1104282E+01 (-0.4269872E-01) number of electron 674.0000013 magnetization 3.1705896 augmentation part 199.9505024 magnetization 2.0877638 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.657875 electrons x Angstroem Tr[quadrupol] -14437.827565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012661 eV added-field ion interaction -17.320887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43586E+00 rms(broyden)= 0.43583E+00 rms(prec ) = 0.48524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 13.3370 2.5488 2.5488 2.1613 1.7202 1.7202 1.1015 1.1015 0.7180 0.7180 0.7208 0.7208 0.6482 0.5121 0.5121 0.3779 0.3779 0.1267 0.3691 0.3472 0.2986 0.2986 0.2674 0.2468 0.2529 0.1962 0.1936 0.1681 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.31872285 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403335.43994383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86551853 PAW double counting = 61770.80522934 -60147.16325451 entropy T*S EENTRO = 0.01238248 eigenvalues EBANDS = -2218.42732039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25473372 eV energy without entropy = -413.26711620 energy(sigma->0) = -413.25886121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13195 total energy-change (2. order) :-0.7669492E+00 (-0.7030059E-02) number of electron 674.0000013 magnetization 3.3693456 augmentation part 199.9672443 magnetization 2.9907083 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.733844 electrons x Angstroem Tr[quadrupol] -14438.951372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015755 eV added-field ion interaction -12.752533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44074E+00 rms(broyden)= 0.44073E+00 rms(prec ) = 0.49744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1755 13.4478 2.5240 2.5240 2.1024 1.7929 1.7929 1.0453 1.0453 0.7194 0.7194 0.7986 0.7986 0.6630 0.5262 0.5262 0.3780 0.3780 0.4662 0.4358 0.1267 0.3537 0.3175 0.2747 0.2630 0.2521 0.2449 0.1681 0.1962 0.1936 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.88398315 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403339.04148346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14253559 PAW double counting = 61755.67045405 -60132.08329104 entropy T*S EENTRO = 0.00666552 eigenvalues EBANDS = -2219.37447855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02168294 eV energy without entropy = -414.02834846 energy(sigma->0) = -414.02390478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11172 total energy-change (2. order) :-0.6244891E-01 (-0.2005930E-02) number of electron 674.0000013 magnetization 4.1006048 augmentation part 199.9940362 magnetization 3.7614897 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.720244 electrons x Angstroem Tr[quadrupol] -14438.763535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015176 eV added-field ion interaction -10.367260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42170E+00 rms(broyden)= 0.42169E+00 rms(prec ) = 0.48491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 14.1977 2.6385 2.6385 1.9118 1.9118 1.8470 1.0659 1.0659 1.0169 1.0169 0.7181 0.7181 0.6010 0.6010 0.5793 0.5793 0.5092 0.3779 0.3779 0.3616 0.1267 0.3134 0.2968 0.2646 0.2536 0.2458 0.1681 0.1936 0.1961 0.2046 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.26983451 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403328.49299604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06894282 PAW double counting = 61789.14254932 -60165.80566663 entropy T*S EENTRO = 0.00383970 eigenvalues EBANDS = -2232.04456732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08413185 eV energy without entropy = -414.08797155 energy(sigma->0) = -414.08541175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.4470993E+00 (-0.4129181E-02) number of electron 674.0000013 magnetization 2.6669237 augmentation part 200.0292689 magnetization 2.1912416 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.683955 electrons x Angstroem Tr[quadrupol] -14438.122046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013685 eV added-field ion interaction -7.804255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35206E+00 rms(broyden)= 0.35205E+00 rms(prec ) = 0.40276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 16.6363 2.6510 2.6510 2.0680 2.0680 1.5070 1.2777 1.2777 0.9503 0.9503 0.7174 0.7174 0.6645 0.6645 0.5860 0.5683 0.5683 0.3779 0.3779 0.1267 0.3783 0.3363 0.3126 0.2704 0.2682 0.2518 0.2461 0.1962 0.1936 0.1897 0.1681 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.83433035 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403307.64044223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49123087 PAW double counting = 61856.01640978 -60233.28455347 entropy T*S EENTRO = 0.00334161 eigenvalues EBANDS = -2254.72547983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53123111 eV energy without entropy = -414.53457272 energy(sigma->0) = -414.53234498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12402 total energy-change (2. order) :-0.4244934E+00 (-0.4789613E-02) number of electron 674.0000013 magnetization 1.0410505 augmentation part 200.0759856 magnetization 0.8438480 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.688863 electrons x Angstroem Tr[quadrupol] -14438.142266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013882 eV added-field ion interaction -7.860261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28459E+00 rms(broyden)= 0.28459E+00 rms(prec ) = 0.32914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 19.8725 2.5170 2.5170 2.1797 2.1797 1.5245 1.4490 1.4490 0.9572 0.9572 0.7177 0.7177 0.7384 0.7384 0.6337 0.5605 0.5605 0.3779 0.3779 0.4462 0.1267 0.3575 0.3131 0.3131 0.2656 0.2537 0.2485 0.2422 0.1962 0.1936 0.1897 0.1681 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.77812768 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403296.00142301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88049381 PAW double counting = 61872.26159242 -60249.98086831 entropy T*S EENTRO = 0.00373186 eigenvalues EBANDS = -2265.67131080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95572453 eV energy without entropy = -414.95945639 energy(sigma->0) = -414.95696849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11777 total energy-change (2. order) :-0.4154933E+00 (-0.2916371E-02) number of electron 674.0000013 magnetization 1.4176310 augmentation part 200.1020523 magnetization 1.5041665 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.700768 electrons x Angstroem Tr[quadrupol] -14438.180008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014366 eV added-field ion interaction -7.996099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23618E+00 rms(broyden)= 0.23618E+00 rms(prec ) = 0.27793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 21.2121 2.4418 2.4418 2.2259 2.2259 1.6090 1.5224 1.5224 1.0107 1.0107 0.7181 0.7181 0.7692 0.7692 0.6330 0.5477 0.5477 0.3779 0.3779 0.4624 0.4151 0.1267 0.3585 0.3151 0.3015 0.2647 0.2541 0.2457 0.2355 0.1962 0.1936 0.1895 0.1681 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.64180597 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403286.15326839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27682948 PAW double counting = 61864.38589885 -60242.27236608 entropy T*S EENTRO = 0.00342212 eigenvalues EBANDS = -2275.02747163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37121788 eV energy without entropy = -415.37464000 energy(sigma->0) = -415.37235858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) :-0.3349586E+00 (-0.8387043E-03) number of electron 674.0000013 magnetization 1.9823683 augmentation part 200.0936723 magnetization 1.9767934 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.656269 electrons x Angstroem Tr[quadrupol] -14436.701882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012600 eV added-field ion interaction -29.026934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20580E+00 rms(broyden)= 0.20580E+00 rms(prec ) = 0.25104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 21.5391 2.4358 2.4358 2.2062 2.2062 1.6018 1.6018 1.6708 1.0468 1.0468 0.7183 0.7183 0.8003 0.8003 0.5960 0.5960 0.5936 0.5620 0.5620 0.3779 0.3779 0.1267 0.3708 0.3416 0.3109 0.2929 0.2653 0.2525 0.2462 0.2336 0.1962 0.1936 0.1895 0.1681 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.61273701 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403275.40913108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85203687 PAW double counting = 61887.06854181 -60265.11982436 entropy T*S EENTRO = 0.00234432 eigenvalues EBANDS = -2264.48681288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70617650 eV energy without entropy = -415.70852082 energy(sigma->0) = -415.70695794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.2079314E+00 (-0.8319141E-03) number of electron 674.0000013 magnetization 2.0826380 augmentation part 200.0991976 magnetization 1.9379419 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.613169 electrons x Angstroem Tr[quadrupol] -14435.534019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010999 eV added-field ion interaction -36.267914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17525E+00 rms(broyden)= 0.17525E+00 rms(prec ) = 0.20862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 21.7938 2.4130 2.4130 2.0642 2.0642 1.9000 1.6779 1.6779 1.0687 1.0687 0.7181 0.7181 0.8416 0.8416 0.6537 0.6537 0.5839 0.5839 0.5824 0.3779 0.3779 0.3803 0.1267 0.3461 0.3111 0.2969 0.2818 0.2645 0.2534 0.2457 0.2333 0.1962 0.1936 0.1895 0.1681 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.37335771 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403257.38491805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53745623 PAW double counting = 61903.82202549 -60282.01668645 entropy T*S EENTRO = 0.00189677 eigenvalues EBANDS = -2275.02117134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91410785 eV energy without entropy = -415.91600462 energy(sigma->0) = -415.91474011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10905 total energy-change (2. order) :-0.1274570E+00 (-0.7486732E-03) number of electron 674.0000013 magnetization 1.8147487 augmentation part 200.1183964 magnetization 1.6201940 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.578315 electrons x Angstroem Tr[quadrupol] -14434.588827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009784 eV added-field ion interaction -37.657280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13839E+00 rms(broyden)= 0.13839E+00 rms(prec ) = 0.15703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 21.9792 2.3809 2.3809 2.2056 1.9718 1.9718 1.7012 1.7012 1.1007 1.1007 0.9003 0.9003 0.7178 0.7178 0.7060 0.7060 0.5605 0.5605 0.5781 0.3779 0.3779 0.4371 0.3657 0.3657 0.1267 0.3113 0.2991 0.2647 0.2554 0.2462 0.2462 0.2312 0.1962 0.1936 0.1895 0.1681 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.98520636 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403235.14220753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28388794 PAW double counting = 61909.42632351 -60287.73226151 entropy T*S EENTRO = 0.00182629 eigenvalues EBANDS = -2295.63827173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04156486 eV energy without entropy = -416.04339115 energy(sigma->0) = -416.04217362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.1225667E+00 (-0.4520675E-03) number of electron 674.0000013 magnetization 1.5632629 augmentation part 200.1375333 magnetization 1.3958307 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.549967 electrons x Angstroem Tr[quadrupol] -14434.001245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008849 eV added-field ion interaction -35.811389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11491E+00 rms(broyden)= 0.11491E+00 rms(prec ) = 0.12871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 22.0871 2.3562 2.3562 2.2555 2.1585 2.1585 1.6470 1.6470 1.2102 1.2102 0.9549 0.9549 0.7178 0.7178 0.7092 0.7092 0.5664 0.5664 0.5774 0.4998 0.3779 0.3779 0.3981 0.3677 0.1267 0.3153 0.3110 0.2827 0.2654 0.2522 0.2462 0.2339 0.2176 0.1962 0.1936 0.1895 0.1681 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.83203295 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403217.04054103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06830627 PAW double counting = 61909.33909042 -60287.70599390 entropy T*S EENTRO = 0.00181153 eigenvalues EBANDS = -2315.43276956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16413151 eV energy without entropy = -416.16594304 energy(sigma->0) = -416.16473535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.9438722E-01 (-0.4484156E-03) number of electron 674.0000013 magnetization 1.4545742 augmentation part 200.1585555 magnetization 1.3145213 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.508326 electrons x Angstroem Tr[quadrupol] -14433.305546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007559 eV added-field ion interaction -33.099918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94551E-01 rms(broyden)= 0.94550E-01 rms(prec ) = 0.10727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 22.1027 2.3436 2.3436 2.4283 2.4283 1.9575 1.7956 1.7956 1.2973 1.2973 0.9864 0.9864 0.7179 0.7179 0.7091 0.7091 0.5864 0.5864 0.5885 0.5306 0.5306 0.3779 0.3779 0.3752 0.1267 0.3450 0.3112 0.2978 0.2654 0.2597 0.2516 0.2459 0.2331 0.1962 0.1936 0.1895 0.1681 0.1657 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.54479336 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403196.32391196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88175295 PAW double counting = 61912.95338037 -60291.39729757 entropy T*S EENTRO = 0.00146467 eigenvalues EBANDS = -2338.69263234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25851873 eV energy without entropy = -416.25998339 energy(sigma->0) = -416.25900695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.6668271E-01 (-0.5024206E-03) number of electron 674.0000013 magnetization 1.3506373 augmentation part 200.1774307 magnetization 1.2072466 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.452795 electrons x Angstroem Tr[quadrupol] -14432.468085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005998 eV added-field ion interaction -28.132992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78861E-01 rms(broyden)= 0.78860E-01 rms(prec ) = 0.91648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 22.1626 2.7384 2.7384 2.3418 2.3418 2.1709 2.1709 1.4348 1.2833 1.2833 1.0179 1.0179 0.7179 0.7179 0.7250 0.7250 0.6011 0.6011 0.6006 0.6006 0.6028 0.3779 0.3779 0.3983 0.1267 0.3548 0.3367 0.3126 0.2924 0.2651 0.2532 0.2459 0.2475 0.2315 0.1962 0.1936 0.1895 0.1681 0.1657 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.51328096 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403171.25231456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72271480 PAW double counting = 61922.77441612 -60301.31581827 entropy T*S EENTRO = 0.00154880 eigenvalues EBANDS = -2368.54296109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32520144 eV energy without entropy = -416.32675024 energy(sigma->0) = -416.32571770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11773 total energy-change (2. order) :-0.5485662E-01 (-0.5700044E-03) number of electron 674.0000013 magnetization 0.7849359 augmentation part 200.1957066 magnetization 0.6402971 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.383751 electrons x Angstroem Tr[quadrupol] -14431.406478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004308 eV added-field ion interaction -22.698233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63999E-01 rms(broyden)= 0.63997E-01 rms(prec ) = 0.75429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 22.6423 3.9706 2.3626 2.3626 2.6139 2.2348 2.2348 1.2747 1.2747 1.2321 0.9856 0.9856 0.7179 0.7179 0.8841 0.8841 0.7122 0.7122 0.5846 0.5846 0.5682 0.5682 0.3779 0.3779 0.1267 0.3754 0.3519 0.3088 0.3088 0.2924 0.2651 0.2531 0.2463 0.2427 0.2318 0.1962 0.1936 0.1895 0.1681 0.1657 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.94972917 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403142.15732728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57785112 PAW double counting = 61938.28499096 -60316.95567455 entropy T*S EENTRO = 0.00118504 eigenvalues EBANDS = -2402.85474432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38005806 eV energy without entropy = -416.38124310 energy(sigma->0) = -416.38045307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12317 total energy-change (2. order) :-0.9257344E-01 (-0.8279604E-03) number of electron 674.0000013 magnetization 0.0807984 augmentation part 200.2188104 magnetization 0.0256090 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.317076 electrons x Angstroem Tr[quadrupol] -14430.236469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002941 eV added-field ion interaction -16.862459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41729E-01 rms(broyden)= 0.41725E-01 rms(prec ) = 0.44600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 23.2661 5.2919 2.3767 2.3767 2.3896 2.2564 2.2564 1.3320 1.3320 1.3077 1.3077 0.9691 0.9691 0.7179 0.7179 0.7185 0.7185 0.7252 0.5917 0.5917 0.5815 0.5815 0.3779 0.3779 0.4165 0.1267 0.3659 0.3473 0.3106 0.3013 0.2868 0.2651 0.2529 0.2462 0.2414 0.2319 0.1962 0.1936 0.1895 0.1681 0.1657 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.78687094 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403109.26046296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38347854 PAW double counting = 61949.85707453 -60328.65321067 entropy T*S EENTRO = 0.00061077 eigenvalues EBANDS = -2441.36092446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47263150 eV energy without entropy = -416.47324227 energy(sigma->0) = -416.47283509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.9286066E-01 (-0.5726909E-03) number of electron 674.0000013 magnetization -0.1452488 augmentation part 200.2344223 magnetization -0.0777611 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.269278 electrons x Angstroem Tr[quadrupol] -14429.367219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002121 eV added-field ion interaction -12.713664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38810E-01 rms(broyden)= 0.38807E-01 rms(prec ) = 0.40300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 23.5453 5.8739 2.3776 2.3776 2.5123 2.3010 2.3010 1.3809 1.3809 1.4438 1.3122 0.9809 0.9809 0.7179 0.7179 0.6869 0.6869 0.6094 0.6094 0.6070 0.6070 0.6332 0.6168 0.3779 0.3779 0.3795 0.1267 0.3526 0.3318 0.3098 0.2990 0.2760 0.2653 0.2528 0.2462 0.2416 0.2316 0.1962 0.1936 0.1895 0.1681 0.1657 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.93648598 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403085.81497810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23330990 PAW double counting = 61953.09554382 -60331.93479333 entropy T*S EENTRO = 0.00066694 eigenvalues EBANDS = -2468.85565917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56549216 eV energy without entropy = -416.56615910 energy(sigma->0) = -416.56571447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.5352973E-01 (-0.3191281E-03) number of electron 674.0000013 magnetization -0.0257398 augmentation part 200.2350191 magnetization 0.0755278 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.238833 electrons x Angstroem Tr[quadrupol] -14428.819149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction -9.851053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37003E-01 rms(broyden)= 0.37002E-01 rms(prec ) = 0.38529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 23.5159 6.6698 2.8247 2.3746 2.3746 2.3234 2.3234 1.4000 1.4000 1.4583 1.4583 0.9939 0.9939 0.7179 0.7179 0.8021 0.8021 0.6892 0.6892 0.5757 0.5757 0.6003 0.5938 0.4901 0.3779 0.3779 0.1267 0.3716 0.3519 0.3132 0.3132 0.2923 0.2673 0.2644 0.2529 0.2461 0.2413 0.2317 0.1962 0.1936 0.1895 0.1681 0.1657 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79954961 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403074.16281298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17785488 PAW double counting = 61957.29884043 -60336.13677099 entropy T*S EENTRO = 0.00084464 eigenvalues EBANDS = -2483.37045928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61902189 eV energy without entropy = -416.61986653 energy(sigma->0) = -416.61930343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11734 total energy-change (2. order) :-0.7613013E-01 (-0.4482283E-03) number of electron 674.0000013 magnetization -0.0983797 augmentation part 200.2298413 magnetization -0.0361578 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.207682 electrons x Angstroem Tr[quadrupol] -14428.155694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction -7.946550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30654E-01 rms(broyden)= 0.30653E-01 rms(prec ) = 0.32448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 23.5678 5.1036 3.0223 2.2070 2.2070 2.0477 1.9517 1.9517 0.9999 0.9999 0.9806 0.9806 0.8722 0.8722 0.6889 0.6889 0.5625 0.5625 0.5483 0.5483 0.3612 0.3612 0.3874 0.3505 0.3505 0.1307 0.3085 0.3041 0.2906 0.1663 0.1663 0.1682 0.1905 0.1961 0.1934 0.2319 0.2417 0.2568 0.2474 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.70445924 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403062.81287719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10730921 PAW double counting = 61963.97503002 -60342.81183515 entropy T*S EENTRO = 0.00059778 eigenvalues EBANDS = -2496.63176773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69515202 eV energy without entropy = -416.69574980 energy(sigma->0) = -416.69535128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11802 total energy-change (2. order) :-0.2242945E-01 (-0.3851532E-03) number of electron 674.0000013 magnetization 0.1342882 augmentation part 200.2163006 magnetization 0.2062299 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.237544 electrons x Angstroem Tr[quadrupol] -14428.447771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001651 eV added-field ion interaction -9.089138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26219E-01 rms(broyden)= 0.26217E-01 rms(prec ) = 0.32957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 23.1955 6.8450 3.0381 2.2152 2.2152 2.0100 2.0100 1.8235 1.0997 1.0997 0.9611 0.9611 0.9424 0.9424 0.6718 0.6718 0.5588 0.5588 0.5922 0.5922 0.5203 0.3636 0.3636 0.1271 0.3680 0.3508 0.3322 0.1663 0.1663 0.1681 0.1905 0.1935 0.1961 0.3086 0.2860 0.3012 0.2323 0.2408 0.2472 0.2514 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.56148198 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403073.48722585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14775503 PAW double counting = 61951.07001208 -60329.77112628 entropy T*S EENTRO = 0.00096949 eigenvalues EBANDS = -2485.01337972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71758147 eV energy without entropy = -416.71855096 energy(sigma->0) = -416.71790463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.5114330E-01 (-0.1847957E-03) number of electron 674.0000013 magnetization 0.3401523 augmentation part 200.2082846 magnetization 0.3497789 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.232977 electrons x Angstroem Tr[quadrupol] -14428.198873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001588 eV added-field ion interaction -8.914416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17773E-01 rms(broyden)= 0.17773E-01 rms(prec ) = 0.22009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 22.8505 8.6332 2.9765 2.2330 2.2330 2.0301 2.0301 1.8010 1.2764 1.2764 0.9675 0.9675 0.9463 0.9463 0.6842 0.6842 0.6625 0.6625 0.5592 0.5592 0.5390 0.3617 0.3617 0.1349 0.3863 0.3676 0.3488 0.1663 0.1663 0.1682 0.1909 0.1934 0.1961 0.3123 0.3123 0.2957 0.2777 0.2324 0.2406 0.2540 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.73626712 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403069.97367191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09513933 PAW double counting = 61952.09552254 -60330.78210428 entropy T*S EENTRO = 0.00073996 eigenvalues EBANDS = -2488.71454935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76872477 eV energy without entropy = -416.76946473 energy(sigma->0) = -416.76897142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.4560801E-01 (-0.2141659E-03) number of electron 674.0000013 magnetization 0.2286119 augmentation part 200.2022032 magnetization 0.1763036 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.237991 electrons x Angstroem Tr[quadrupol] -14428.060413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001657 eV added-field ion interaction -8.396171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16958E-01 rms(broyden)= 0.16957E-01 rms(prec ) = 0.17840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 23.0053 9.9410 2.8477 2.2101 2.2101 2.1965 2.0374 2.0374 1.5204 1.5204 0.9693 0.9693 0.9489 0.9489 0.6782 0.6782 0.7304 0.7304 0.5720 0.5720 0.5311 0.5311 0.3464 0.3464 0.1425 0.3782 0.3529 0.3529 0.1664 0.1664 0.1681 0.1910 0.1933 0.1960 0.3107 0.3088 0.2951 0.2736 0.2323 0.2541 0.2406 0.2476 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25444245 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403067.78820832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04448251 PAW double counting = 61950.73515896 -60329.40938441 entropy T*S EENTRO = 0.00052817 eigenvalues EBANDS = -2491.42528395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81433278 eV energy without entropy = -416.81486095 energy(sigma->0) = -416.81450884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.5084686E-01 (-0.9349637E-04) number of electron 674.0000013 magnetization 0.0809041 augmentation part 200.2053609 magnetization 0.0386406 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.248134 electrons x Angstroem Tr[quadrupol] -14428.027919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001801 eV added-field ion interaction -8.754023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11832E-01 rms(broyden)= 0.11831E-01 rms(prec ) = 0.12848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 23.2575 10.5644 2.1969 2.1969 2.6476 2.6476 2.0723 2.0723 1.5839 1.5839 0.9718 0.9718 0.9643 0.9643 0.6756 0.6756 0.7567 0.7567 0.5592 0.5592 0.5648 0.5648 0.3464 0.3464 0.3977 0.1452 0.3603 0.3603 0.3446 0.1665 0.1665 0.1681 0.1913 0.1933 0.1961 0.3085 0.3085 0.2941 0.2715 0.2323 0.2541 0.2404 0.2476 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89644638 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403066.92168165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98412827 PAW double counting = 61946.67806969 -60325.35376903 entropy T*S EENTRO = 0.00056317 eigenvalues EBANDS = -2491.92286828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86517964 eV energy without entropy = -416.86574281 energy(sigma->0) = -416.86536737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.3237958E-01 (-0.4524811E-04) number of electron 674.0000013 magnetization -0.0586710 augmentation part 200.2080793 magnetization -0.0741184 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.258236 electrons x Angstroem Tr[quadrupol] -14428.101184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001951 eV added-field ion interaction -8.339939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70528E-02 rms(broyden)= 0.70523E-02 rms(prec ) = 0.86171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 19.6407 7.7622 2.3110 2.3110 2.3294 2.3294 2.1575 1.4232 1.4232 1.0912 1.0912 0.8004 0.8004 0.5727 0.5727 0.6266 0.6266 0.5277 0.5277 0.4393 0.4393 0.3758 0.3502 0.3502 0.1650 0.1650 0.1667 0.1747 0.2019 0.1945 0.1952 0.3129 0.2978 0.2924 0.2825 0.2663 0.2311 0.2392 0.2512 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.31038118 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403067.37160709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94846075 PAW double counting = 61944.48758187 -60323.16913634 entropy T*S EENTRO = 0.00062420 eigenvalues EBANDS = -2491.87779560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89755922 eV energy without entropy = -416.89818342 energy(sigma->0) = -416.89776729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10506 total energy-change (2. order) :-0.7847784E-02 (-0.1881689E-04) number of electron 674.0000013 magnetization -0.0633535 augmentation part 200.2081108 magnetization -0.0463126 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.271098 electrons x Angstroem Tr[quadrupol] -14428.274532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002150 eV added-field ion interaction -7.946463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88787E-02 rms(broyden)= 0.88783E-02 rms(prec ) = 0.11075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 19.6458 8.4374 2.3359 2.3359 2.3547 2.3547 2.2313 1.4636 1.4636 1.1417 1.1417 0.7931 0.7931 0.6842 0.6012 0.6012 0.6022 0.5220 0.4736 0.4736 0.4572 0.4572 0.3711 0.3504 0.3504 0.3122 0.1651 0.1651 0.1667 0.1752 0.2026 0.1945 0.1952 0.2926 0.2938 0.2769 0.2311 0.2625 0.2391 0.2466 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.70365765 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403070.15665302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94690117 PAW double counting = 61944.57875522 -60323.26693186 entropy T*S EENTRO = 0.00070999 eigenvalues EBANDS = -2489.48577797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90540701 eV energy without entropy = -416.90611700 energy(sigma->0) = -416.90564367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10109 total energy-change (2. order) :-0.2082194E-01 (-0.2171788E-04) number of electron 674.0000013 magnetization -0.0402851 augmentation part 200.2071177 magnetization -0.0230317 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.276445 electrons x Angstroem Tr[quadrupol] -14427.902533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002236 eV added-field ion interaction -15.526420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67320E-02 rms(broyden)= 0.67317E-02 rms(prec ) = 0.86882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 19.7929 9.1726 2.3269 2.3269 2.5327 2.5327 2.2110 1.5643 1.5643 1.2115 1.2115 0.9745 0.7935 0.7935 0.5466 0.5466 0.6180 0.5941 0.5309 0.5309 0.4617 0.4617 0.3837 0.3523 0.3523 0.1746 0.1648 0.1648 0.1666 0.1922 0.2043 0.1954 0.3360 0.3117 0.2905 0.2941 0.2754 0.2311 0.2391 0.2543 0.2464 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.12361502 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403070.73305802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92893316 PAW double counting = 61945.00233024 -60323.69425940 entropy T*S EENTRO = 0.00071863 eigenvalues EBANDS = -2481.32844038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92622894 eV energy without entropy = -416.92694757 energy(sigma->0) = -416.92646848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.1112211E-01 (-0.2151860E-04) number of electron 674.0000013 magnetization -0.0310571 augmentation part 200.2060189 magnetization -0.0193749 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.284517 electrons x Angstroem Tr[quadrupol] -14427.861994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002368 eV added-field ion interaction -17.677559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35807E-02 rms(broyden)= 0.35802E-02 rms(prec ) = 0.41177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 19.7907 9.6077 2.9949 2.3156 2.3156 2.4404 2.1628 1.6917 1.6917 1.1389 1.1389 1.1358 0.8082 0.8082 0.5808 0.5808 0.6374 0.5633 0.5633 0.5267 0.5267 0.4314 0.4314 0.3757 0.3505 0.3505 0.1610 0.1708 0.1648 0.1666 0.1903 0.2047 0.1954 0.3253 0.3048 0.2905 0.2942 0.2743 0.2311 0.2390 0.2447 0.2520 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.97234357 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403072.35394223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92200109 PAW double counting = 61945.52921634 -60324.22554308 entropy T*S EENTRO = 0.00073744 eigenvalues EBANDS = -2477.55609599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93735105 eV energy without entropy = -416.93808849 energy(sigma->0) = -416.93759687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8830 total energy-change (2. order) :-0.2563129E-02 (-0.5716696E-05) number of electron 674.0000013 magnetization -0.0158574 augmentation part 200.2057890 magnetization -0.0071987 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.289503 electrons x Angstroem Tr[quadrupol] -14427.956120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002452 eV added-field ion interaction -17.123586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27727E-02 rms(broyden)= 0.27724E-02 rms(prec ) = 0.29506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 19.9603 10.1190 3.1950 2.3036 2.3036 2.3672 2.1501 1.7520 1.7520 1.2430 1.0852 1.0852 0.7923 0.7923 0.7114 0.7114 0.6193 0.5669 0.5669 0.5180 0.5180 0.4667 0.4667 0.1313 0.3971 0.3661 0.3511 0.3511 0.1654 0.1664 0.1682 0.1898 0.1956 0.2074 0.3125 0.3043 0.2929 0.2890 0.2741 0.2306 0.2391 0.2511 0.2449 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.52623267 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403073.75299554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92222224 PAW double counting = 61945.18428597 -60323.88013933 entropy T*S EENTRO = 0.00071882 eigenvalues EBANDS = -2476.71417082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93991418 eV energy without entropy = -416.94063300 energy(sigma->0) = -416.94015379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7651 total energy-change (2. order) :-0.9364391E-03 (-0.2636496E-05) number of electron 674.0000013 magnetization -0.0058536 augmentation part 200.2057899 magnetization -0.0019097 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.292425 electrons x Angstroem Tr[quadrupol] -14428.034456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002502 eV added-field ion interaction -16.423960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18527E-02 rms(broyden)= 0.18523E-02 rms(prec ) = 0.20148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 13.4572 5.7954 2.9218 2.4125 2.2833 1.8464 1.8464 1.5338 1.5338 1.0900 0.9182 0.7423 0.7423 0.6616 0.6616 0.7028 0.6302 0.5867 0.5148 0.5148 0.1044 0.4539 0.3826 0.1684 0.1658 0.1662 0.1883 0.1997 0.3399 0.3399 0.3369 0.3085 0.2929 0.2849 0.2731 0.2316 0.2530 0.2397 0.2474 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.22580938 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403074.69030262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92313650 PAW double counting = 61944.49976977 -60323.19171899 entropy T*S EENTRO = 0.00069976 eigenvalues EBANDS = -2476.48217622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94085062 eV energy without entropy = -416.94155038 energy(sigma->0) = -416.94108387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7056 total energy-change (2. order) :-0.5553723E-03 (-0.1704960E-05) number of electron 674.0000013 magnetization 0.0073251 augmentation part 200.2058298 magnetization 0.0084070 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.295516 electrons x Angstroem Tr[quadrupol] -14428.070511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002555 eV added-field ion interaction -16.597539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15998E-02 rms(broyden)= 0.15994E-02 rms(prec ) = 0.19039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 13.3951 6.5283 3.0219 2.3175 2.3175 1.7746 1.7746 1.6960 1.6960 1.1702 1.1702 0.7400 0.7400 0.6692 0.6692 0.7380 0.6327 0.5883 0.5179 0.5179 0.1047 0.4613 0.4168 0.1684 0.1658 0.1662 0.1881 0.1995 0.3701 0.3396 0.3396 0.3371 0.3069 0.2909 0.2314 0.2531 0.2396 0.2461 0.2473 0.2772 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.05217704 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403075.57107430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92392826 PAW double counting = 61944.17431761 -60322.86476688 entropy T*S EENTRO = 0.00068874 eigenvalues EBANDS = -2475.43060827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94140599 eV energy without entropy = -416.94209473 energy(sigma->0) = -416.94163557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6898 total energy-change (2. order) :-0.4147926E-03 (-0.1307141E-05) number of electron 674.0000013 magnetization 0.0122642 augmentation part 200.2059873 magnetization 0.0102113 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.297411 electrons x Angstroem Tr[quadrupol] -14428.093174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002588 eV added-field ion interaction -16.703986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10819E-02 rms(broyden)= 0.10813E-02 rms(prec ) = 0.14203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 13.6035 7.0065 3.0694 1.8150 1.8150 2.3630 2.2733 1.7739 1.7739 1.5121 1.1245 0.7473 0.7473 0.8319 0.6544 0.6544 0.6203 0.6203 0.5530 0.5530 0.5313 0.1046 0.4453 0.3887 0.3489 0.3419 0.3419 0.1880 0.1996 0.1684 0.1658 0.1662 0.3167 0.3054 0.2898 0.2741 0.2694 0.2304 0.2526 0.2397 0.2473 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.94569701 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403076.12587008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92450584 PAW double counting = 61943.98319490 -60322.67213700 entropy T*S EENTRO = 0.00069566 eigenvalues EBANDS = -2474.77183892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94182079 eV energy without entropy = -416.94251645 energy(sigma->0) = -416.94205267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6492 total energy-change (2. order) :-0.2823497E-03 (-0.8265813E-06) number of electron 674.0000013 magnetization 0.0158679 augmentation part 200.2061979 magnetization 0.0126777 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.298462 electrons x Angstroem Tr[quadrupol] -14428.108863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002606 eV added-field ion interaction -16.763000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84833E-03 rms(broyden)= 0.84770E-03 rms(prec ) = 0.99754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 13.6364 6.9515 3.0957 2.0497 2.0497 2.4266 2.2443 2.0849 1.6113 1.6113 1.0948 0.7665 0.7665 0.8576 0.7819 0.6185 0.6185 0.5934 0.5934 0.5948 0.1015 0.5127 0.4578 0.4027 0.1684 0.1658 0.1662 0.1888 0.1995 0.3548 0.3519 0.3330 0.3330 0.3135 0.2982 0.2833 0.2292 0.2717 0.2623 0.2400 0.2457 0.2457 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.88666505 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403076.47272545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92471871 PAW double counting = 61943.93015166 -60322.61882603 entropy T*S EENTRO = 0.00070143 eigenvalues EBANDS = -2474.36672031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94210314 eV energy without entropy = -416.94280457 energy(sigma->0) = -416.94233695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5784 total energy-change (2. order) :-0.1977523E-03 (-0.4148600E-06) number of electron 674.0000013 magnetization 0.0072122 augmentation part 200.2063336 magnetization 0.0031175 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.299006 electrons x Angstroem Tr[quadrupol] -14428.121877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002616 eV added-field ion interaction -16.793587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86987E-03 rms(broyden)= 0.86926E-03 rms(prec ) = 0.90961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 13.5959 6.9720 3.1777 1.9405 1.9405 2.4463 2.2313 2.2313 1.5566 1.5566 1.4004 1.1071 0.7567 0.7567 0.7823 0.6334 0.6334 0.6357 0.5898 0.5898 0.5609 0.5609 0.0979 0.4633 0.3859 0.1684 0.1658 0.1662 0.1885 0.1985 0.3478 0.3478 0.3415 0.3182 0.3110 0.2954 0.2814 0.2267 0.2708 0.2567 0.2362 0.2400 0.2459 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.85606884 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403076.75301354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92499424 PAW double counting = 61943.82225218 -60322.51026760 entropy T*S EENTRO = 0.00070677 eigenvalues EBANDS = -2474.05697360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94230089 eV energy without entropy = -416.94300766 energy(sigma->0) = -416.94253648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4398 total energy-change (2. order) :-0.7787481E-04 (-0.1696343E-06) number of electron 674.0000013 magnetization 0.0018209 augmentation part 200.2062900 magnetization -0.0002425 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.299972 electrons x Angstroem Tr[quadrupol] -14428.092430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002632 eV added-field ion interaction -17.742818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64803E-03 rms(broyden)= 0.64724E-03 rms(prec ) = 0.78243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 10.6471 6.7049 2.8860 2.5067 2.5067 1.8818 1.8818 1.8594 1.8594 1.1994 1.1108 0.9155 0.6878 0.6878 0.7827 0.6536 0.5947 0.5947 0.0798 0.5023 0.5023 0.4177 0.4177 0.3770 0.1663 0.1658 0.1829 0.1902 0.3541 0.3216 0.3147 0.3091 0.2268 0.2834 0.2709 0.2709 0.2393 0.2393 0.2486 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.90682030 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403077.09158522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92536140 PAW double counting = 61943.79072653 -60322.47862023 entropy T*S EENTRO = 0.00070149 eigenvalues EBANDS = -2472.76971485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94237876 eV energy without entropy = -416.94308026 energy(sigma->0) = -416.94261259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4254 total energy-change (2. order) :-0.1134183E-03 (-0.1600051E-06) number of electron 674.0000013 magnetization -0.0013215 augmentation part 200.2062686 magnetization -0.0020370 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.300740 electrons x Angstroem Tr[quadrupol] -14428.056358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002646 eV added-field ion interaction -18.685533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48782E-03 rms(broyden)= 0.48678E-03 rms(prec ) = 0.62108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1791 11.6806 6.7837 3.3065 2.4823 2.4823 1.8230 1.8230 1.9022 1.9022 1.2926 1.0906 0.9198 0.6830 0.6830 0.7818 0.6970 0.6970 0.5892 0.0813 0.5444 0.4984 0.4213 0.4213 0.3942 0.1663 0.1658 0.1829 0.1901 0.3593 0.3293 0.3239 0.3146 0.3067 0.2253 0.2836 0.2712 0.2712 0.2377 0.2394 0.2486 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.96409173 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403077.30545027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92554063 PAW double counting = 61943.79522094 -60322.48337353 entropy T*S EENTRO = 0.00070383 eigenvalues EBANDS = -2471.61315731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94249218 eV energy without entropy = -416.94319601 energy(sigma->0) = -416.94272679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4469 total energy-change (2. order) :-0.8029956E-04 (-0.1629378E-06) number of electron 674.0000013 magnetization -0.0018229 augmentation part 200.2062848 magnetization -0.0018248 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.301198 electrons x Angstroem Tr[quadrupol] -14428.016640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002654 eV added-field ion interaction -19.612664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34306E-03 rms(broyden)= 0.34158E-03 rms(prec ) = 0.41946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 12.0848 6.7681 3.2887 2.4960 2.4960 1.9222 1.9222 1.8928 1.8928 1.3586 1.0776 0.9147 0.9147 0.6705 0.6705 0.7771 0.6773 0.5830 0.5694 0.4992 0.4992 0.0702 0.4075 0.4075 0.3795 0.3575 0.1663 0.1658 0.1820 0.1891 0.2086 0.3238 0.3160 0.3080 0.2840 0.2713 0.2713 0.2631 0.2367 0.2403 0.2485 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.03695337 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403077.43047511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92556044 PAW double counting = 61943.76626517 -60322.45440399 entropy T*S EENTRO = 0.00070803 eigenvalues EBANDS = -2470.56111220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94257248 eV energy without entropy = -416.94328051 energy(sigma->0) = -416.94280849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3844 total energy-change (2. order) :-0.5487553E-04 (-0.1258918E-06) number of electron 674.0000013 magnetization 0.0006527 augmentation part 200.2062926 magnetization 0.0007657 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.301360 electrons x Angstroem Tr[quadrupol] -14428.019131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002657 eV added-field ion interaction -19.623178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22734E-03 rms(broyden)= 0.22510E-03 rms(prec ) = 0.26479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 12.0320 7.3840 3.1735 2.6916 2.5736 1.8345 1.8345 1.9759 1.9759 1.3666 1.2666 0.9688 0.9688 0.6711 0.6711 0.7673 0.6926 0.6186 0.6186 0.0515 0.5496 0.5161 0.4179 0.4179 0.3905 0.1664 0.1655 0.1823 0.1766 0.1896 0.3567 0.3446 0.3239 0.3162 0.3080 0.2834 0.2746 0.2725 0.2362 0.2362 0.2482 0.2482 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.02643629 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403077.48986042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92554803 PAW double counting = 61943.74229723 -60322.43032298 entropy T*S EENTRO = 0.00070864 eigenvalues EBANDS = -2470.49136595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94262736 eV energy without entropy = -416.94333600 energy(sigma->0) = -416.94286357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4752 total energy-change (2. order) :-0.3873758E-04 (-0.1840728E-06) number of electron 674.0000013 magnetization 0.0013431 augmentation part 200.2062554 magnetization 0.0010006 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.300210 electrons x Angstroem Tr[quadrupol] -14428.612691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002637 eV added-field ion interaction -7.904090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11175E-02 rms(broyden)= 0.11170E-02 rms(prec ) = 0.16373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 12.0838 8.2035 3.4181 2.5965 2.5965 1.8215 1.8215 2.0658 1.9285 1.7685 1.2517 0.9886 0.9886 0.6646 0.6646 0.7634 0.7015 0.6419 0.6419 0.0180 0.5916 0.5438 0.4722 0.4722 0.4083 0.3702 0.3702 0.1736 0.1662 0.1655 0.1825 0.1906 0.3469 0.3160 0.3160 0.3094 0.2852 0.2765 0.2707 0.2352 0.2352 0.2482 0.2482 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.74554426 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403077.55429445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92562520 PAW double counting = 61943.74883855 -60322.43675681 entropy T*S EENTRO = 0.00071698 eigenvalues EBANDS = -2482.14627164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94266609 eV energy without entropy = -416.94338307 energy(sigma->0) = -416.94290509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5479560E-05 (-0.2281776E-07) number of electron 674.0000013 magnetization 0.0013431 augmentation part 200.2062554 magnetization 0.0010006 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.299989 electrons x Angstroem Tr[quadrupol] -14428.884929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002633 eV added-field ion interaction -2.527970 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12166779 Ewald energy TEWEN = 353118.82329850 -Hartree energ DENC = -403077.53695741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92556409 PAW double counting = 61943.73880926 -60322.42666894 entropy T*S EENTRO = 0.00071486 eigenvalues EBANDS = -2487.53973302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94267157 eV energy without entropy = -416.94338643 energy(sigma->0) = -416.94290986 -------------------------------------------------------------------------------------------------------- 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 -73.7561 2 -73.7500 3 -73.7602 4 -73.7463 5 -73.7554 6 -73.7415 7 -73.7540 8 -73.7476 9 -73.7531 10 -73.7512 11 -73.7557 12 -73.7547 13 -73.7488 14 -73.7471 15 -73.7531 16 -73.7469 17 -74.2780 18 -74.2726 19 -74.2756 20 -74.2688 21 -74.2666 22 -74.2723 23 -74.2639 24 -74.2743 25 -74.2749 26 -74.2734 27 -74.2669 28 -74.2724 29 -74.2761 30 -74.2819 31 -74.2632 32 -74.2863 33 -74.3122 34 -74.2684 35 -74.3063 36 -74.2848 37 -74.2655 38 -74.2763 39 -74.2706 40 -74.2816 41 -74.2697 42 -74.2767 43 -74.2713 44 -74.2654 45 -74.2558 46 -74.2759 47 -74.2951 48 -74.2653 49 -73.9229 50 -73.7347 51 -73.8160 52 -73.7369 53 -73.7792 54 -73.7684 55 -73.7687 56 -73.7824 57 -73.7509 58 -73.7631 59 -73.7748 60 -73.7555 61 -73.7935 62 -73.7253 63 -73.7831 64 -73.7865 65 -41.0784 66 -40.6997 67 -39.8941 68 -40.1117 69 -77.5735 70 -76.4223 71 -77.0234 72 -76.9266 73 -95.1378 E-fermi : -0.1056 XC(G=0): -5.1578 alpha+bet : -5.3876 Fermi energy: -0.1055949023 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9164 1.00000 2 -22.0606 1.00000 3 -21.5463 1.00000 4 -20.9259 1.00000 5 -10.7922 1.00000 6 -9.9572 1.00000 7 -9.7097 1.00000 8 -8.9367 1.00000 9 -8.3520 1.00000 10 -7.8932 1.00000 11 -7.8752 1.00000 12 -7.8710 1.00000 13 -7.8651 1.00000 14 -7.8638 1.00000 15 -7.8624 1.00000 16 -7.6977 1.00000 17 -7.2383 1.00000 18 -7.1822 1.00000 19 -7.0793 1.00000 20 -7.0291 1.00000 21 -6.9434 1.00000 22 -6.9418 1.00000 23 -6.9371 1.00000 24 -6.8081 1.00000 25 -6.7968 1.00000 26 -6.7957 1.00000 27 -6.7938 1.00000 28 -6.7856 1.00000 29 -6.7830 1.00000 30 -6.7755 1.00000 31 -6.7745 1.00000 32 -6.7700 1.00000 33 -6.6028 1.00000 34 -6.3347 1.00000 35 -6.3330 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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) -37.72890 E6 (eV) : -19.9499 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 388777.97667387925.75060************ -399.92217 -1.11967 139.13021 Hartree399010.51793398332.99505************ -240.25954 0.04366 142.39355 E(xc) -2990.87893 -2991.44765 -3010.65446 -0.56844 0.03688 -0.03700 Local ************************805655.70604 615.78143 8.09849 -277.26434 n-local 307.54782 306.74745 242.44184 -0.81982 -0.42631 -1.11430 augment 3335.70641 3336.47442 3452.01841 0.93907 -0.89964 -0.51830 Kinetic 9848.68822 9853.04242 10189.01318 24.43269 -6.72978 -3.48399 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69269 -39.62463 -26.69526 0.02199 0.00738 -0.02815 ------------------------------------------------------------------------------------- Total -64.46817 -65.81235 4.21453 -0.39479 -0.98899 -0.92233 in kB -33.39819 -34.09455 2.18337 -0.20453 -0.51235 -0.47782 external pressure = -21.77 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 ----------------------------------------------------------------------------------------------- -.580E+00 0.381E+00 0.287E+04 0.569E+00 -.366E+00 -.287E+04 0.678E-02 -.135E-01 -.991E+00 0.604E-03 -.218E-03 0.169E-01 -.248E+00 -.663E+00 0.287E+04 0.231E+00 0.674E+00 -.287E+04 0.155E-01 -.823E-02 -.101E+01 -.191E-03 0.958E-03 0.168E-01 -.378E+00 -.309E+00 0.287E+04 0.385E+00 0.323E+00 -.287E+04 -.262E-02 -.665E-02 -.101E+01 -.123E-02 -.503E-03 0.170E-01 0.410E+00 -.961E+00 0.287E+04 -.398E+00 0.984E+00 -.287E+04 -.143E-01 -.234E-01 -.103E+01 -.513E-03 0.208E-03 0.165E-01 0.320E+00 0.233E+00 0.287E+04 -.324E+00 -.272E+00 -.287E+04 0.559E-02 0.398E-01 -.102E+01 0.920E-03 -.661E-03 0.166E-01 -.656E+00 -.171E+00 0.287E+04 0.639E+00 0.155E+00 -.287E+04 0.226E-01 0.153E-01 -.106E+01 0.285E-03 -.566E-04 0.164E-01 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-.278E+01 -.964E-04 0.206E-03 -.959E-02 ----------------------------------------------------------------------------------------------- -.423E+02 0.768E+01 -.136E+02 0.682E-12 -.426E-12 0.227E-11 0.423E+02 -.768E+01 0.112E+02 -.215E-02 -.431E-03 0.234E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01800 6.37288 0.01896 -0.003539 0.000499 0.009086 9.63279 8.77139 0.01508 -0.001706 0.003705 -0.003148 8.24799 6.37261 0.02115 0.002293 0.006439 0.010669 6.86154 8.77282 0.01678 -0.002818 -0.000262 0.007868 12.40522 3.97011 0.02093 0.002668 0.000368 0.009339 11.01940 1.57090 0.01993 0.004960 -0.001759 0.027849 9.63345 3.97150 0.01759 0.001630 0.002590 0.016826 2.70341 1.57264 0.01945 0.009703 0.006497 0.011869 15.17661 8.77299 0.02097 -0.001063 0.000616 0.005379 13.78955 6.37244 0.01991 -0.007520 -0.000649 0.000705 12.40417 8.77190 0.01822 -0.000963 -0.001479 0.004730 5.47587 6.37237 0.02147 0.001467 0.004983 0.002303 8.24776 1.56995 0.01937 -0.000146 -0.001969 0.019943 6.86194 3.97116 0.02107 -0.000076 -0.000989 -0.003269 5.47521 1.57047 0.02116 -0.008680 -0.002715 0.014726 4.08914 3.97094 0.01978 -0.004127 -0.003095 0.015840 12.40429 7.16877 2.31560 -0.005182 0.000532 -0.033941 11.02025 4.76926 2.31428 -0.009714 -0.001206 -0.023517 9.63332 7.17047 2.31973 0.003950 -0.002381 -0.036255 13.79448 4.76843 2.32105 -0.012149 -0.006054 -0.046055 11.01791 9.57032 2.31534 0.007962 -0.001849 -0.029389 4.09245 2.37383 2.32429 0.021593 -0.003560 0.004465 8.24904 9.57290 2.31056 0.005748 -0.005150 -0.028525 12.41387 2.37390 2.32493 -0.001766 -0.011904 -0.032901 8.24560 4.77056 2.31749 0.018363 -0.018598 -0.041459 6.86198 7.16892 2.31814 0.013260 0.002873 -0.053975 5.47439 4.76919 2.31926 0.017516 -0.008743 -0.073490 15.17657 7.16586 2.31595 -0.009589 0.012329 -0.058490 9.63411 2.36994 2.31684 -0.000965 0.001298 -0.020871 13.79030 9.57116 2.31763 -0.007924 0.004005 -0.025680 6.85721 2.37187 2.31841 0.018991 -0.008799 -0.033101 16.56383 9.56850 2.31792 0.000529 0.020096 -0.033964 5.47695 3.16731 4.58206 0.024158 0.007869 0.004954 4.09011 5.56671 4.56902 -0.001235 -0.000463 -0.044281 2.71601 3.16811 4.59506 -0.012425 -0.005704 -0.015525 12.40064 5.56198 4.56832 -0.011014 -0.000893 -0.019834 6.86498 0.76698 4.57477 -0.016623 -0.004285 -0.000915 11.01959 7.96549 4.57081 0.004187 0.004969 -0.011968 4.08977 0.76177 4.57108 -0.003188 -0.002713 -0.001762 13.79195 7.97022 4.56561 0.001984 0.014030 -0.023010 9.63179 5.56076 4.57708 0.005528 0.005824 -0.016589 8.25106 3.15998 4.56899 0.019617 -0.023286 -0.042725 6.86802 5.56447 4.56968 0.028186 0.040042 -0.097941 11.02064 3.16262 4.57122 0.025584 -0.019006 -0.034645 8.24626 7.96651 4.57035 -0.001255 0.016795 -0.028338 1.31740 0.76615 4.56949 0.019921 0.008516 0.004708 5.47550 7.96993 4.56773 -0.000195 0.054112 -0.071798 9.63276 0.76726 4.57573 0.019689 0.003903 -0.014873 6.87071 3.94668 6.83018 -0.058284 0.061625 -0.087836 5.47495 1.54461 6.86572 -0.029256 -0.025792 0.063466 4.07876 3.97146 6.87988 -0.059870 0.032068 0.027296 8.25230 1.55408 6.88848 0.008691 -0.041231 -0.037311 5.49047 6.38727 6.82396 -0.028444 0.062251 -0.069014 15.17348 8.76539 6.86888 0.008152 0.009313 0.044761 13.77229 6.37330 6.83972 0.003864 0.023342 0.019070 12.40332 8.76111 6.86533 -0.006484 0.006526 0.046326 2.70084 1.54731 6.86705 0.009865 0.023848 0.058312 12.39378 3.95802 6.86784 0.013719 0.013795 0.052175 11.01863 1.55657 6.86710 0.011140 0.003729 0.052082 9.64564 3.95557 6.87485 0.092401 0.008600 -0.100894 9.63255 8.75367 6.86602 0.008808 0.028405 0.044481 8.26198 6.36589 6.88591 0.095276 0.152128 -0.186897 6.86752 8.76175 6.86607 0.006049 0.030842 0.044298 11.01378 6.35694 6.86850 0.011937 0.017148 0.046920 7.98193 3.69232 9.27272 0.286722 0.110231 -0.432543 7.93445 5.26736 9.07863 -0.025309 -0.202452 -0.112947 5.52210 4.63368 9.41198 0.051427 0.106137 -0.075730 4.58611 5.87931 9.36597 -0.083210 -0.088806 -0.077910 7.37395 4.45864 9.22710 -0.376404 -0.403147 -0.585456 4.60144 4.91133 9.21894 -0.266704 -0.211207 0.381365 8.80534 4.04683 11.28342 1.005092 0.507611 0.339185 6.57095 5.24928 11.58292 0.336025 0.630534 0.498354 7.40667 4.07274 11.61431 -1.170825 -0.940873 0.879424 ----------------------------------------------------------------------------------- total drift: 0.000649 0.000193 0.004567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6715703107 eV energy without entropy= -454.6722851684 energy(sigma->0) = -454.67180860 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.203 7.791 10 0.375 0.214 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 7.791 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 7.198 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 7.835 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.199 7.837 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 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.836 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 0.274 7.199 7.839 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.838 49 0.364 0.228 7.208 7.800 50 0.375 0.214 7.208 7.796 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 7.815 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.200 7.795 65 1.161 0.640 0.360 2.161 66 1.135 0.619 0.341 2.095 67 1.168 0.669 0.353 2.190 68 1.170 0.625 0.349 2.144 69 0.148 0.642 0.000 0.790 70 0.147 0.640 0.000 0.787 71 0.155 0.626 0.000 0.781 72 0.155 0.624 0.000 0.780 73 0.521 0.696 0.119 1.336 -------------------------------------------------- tot 29.45 21.42 462.38 513.26 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): 6272.717 User time (sec): 4897.828 System time (sec): 1374.890 Elapsed time (sec): 6277.442 Maximum memory used (kb): 214740. Average memory used (kb): N/A Minor page faults: 168153 Major page faults: 0 Voluntary context switches: 3792