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 2024.09.20 03:51:19 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 8 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80 29 2.80 8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 28 2.80 32 2.80 30 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.80 20 2.80 11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.80 25 2.80 31 2.80 15 0.412 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.80 22 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.497 0.080- 36 2.76 29 2.77 17 2.77 41 2.77 44 2.77 25 2.77 24 2.77 19 2.77 20 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 26 2.77 21 2.77 23 2.77 18 2.77 25 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.996 0.496 0.080- 34 2.76 24 2.76 36 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.77 33 2.77 24 2.77 20 2.77 35 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.997 0.079- 39 2.77 21 2.77 24 2.77 46 2.77 19 2.77 32 2.77 45 2.77 22 2.77 26 2.77 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78 29 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.75 41 2.77 42 2.77 26 2.77 31 2.77 27 2.77 29 2.77 18 2.77 19 2.77 14 2.80 7 2.80 3 2.80 26 0.246 0.747 0.080- 43 2.76 47 2.76 45 2.76 25 2.77 19 2.77 32 2.77 27 2.77 28 2.77 23 2.77 3 2.79 12 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 33 2.78 14 2.80 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 32 2.78 30 2.78 12 2.79 10 2.79 9 2.80 29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 48 2.77 25 2.77 30 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 31 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 21 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 29 2.77 30 2.77 28 2.78 24 2.78 9 2.80 6 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.74 35 2.77 22 2.77 31 2.77 37 2.77 34 2.77 42 2.77 43 2.77 27 2.78 39 2.78 50 2.81 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 53 2.77 40 2.78 36 2.78 47 2.78 43 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.77 34 2.77 39 2.77 22 2.77 36 2.77 46 2.78 51 2.78 24 2.78 44 2.78 20 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 55 2.78 34 2.78 40 2.78 64 2.80 58 2.81 37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 48 2.77 33 2.77 31 2.77 21 2.77 39 2.77 38 2.77 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.77 39 2.77 21 2.77 36 2.77 40 2.77 45 2.77 37 2.77 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 22 2.77 21 2.77 45 2.77 23 2.77 38 2.77 46 2.77 35 2.77 37 2.77 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 56 2.80 54 2.81 41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 42 2.77 18 2.77 44 2.77 19 2.78 38 2.78 45 2.78 62 2.79 64 2.80 60 2.80 42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 49 2.76 37 2.77 44 2.77 25 2.77 41 2.77 33 2.77 43 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.75 26 2.76 41 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78 49 2.78 34 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77 35 2.78 60 2.79 58 2.80 59 2.81 45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77 41 2.78 62 2.80 63 2.80 61 2.80 46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 47 2.77 39 2.77 45 2.77 23 2.77 48 2.77 35 2.78 57 2.80 59 2.80 63 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.77 48 2.77 46 2.77 45 2.77 40 2.77 34 2.78 43 2.78 63 2.81 54 2.81 48 0.829 0.080 0.158- 42 2.76 47 2.77 44 2.77 40 2.77 32 2.77 30 2.77 37 2.77 29 2.77 46 2.77 59 2.79 54 2.80 52 2.80 49 0.413 0.411 0.235- 65 2.70 33 2.74 42 2.76 52 2.77 43 2.78 50 2.78 60 2.79 51 2.79 53 2.80 62 2.81 50 0.413 0.161 0.237- 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 2.81 51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 34 2.81 33 2.81 52 0.663 0.161 0.237- 54 2.75 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.77 62 2.78 51 2.80 49 2.80 55 2.80 54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.79 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.163 0.161 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.80 39 2.80 58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.79 44 2.80 36 2.81 59 0.913 0.162 0.237- 60 2.76 54 2.77 52 2.77 58 2.77 63 2.77 57 2.77 48 2.79 46 2.80 44 2.81 60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.78 49 2.79 44 2.79 62 2.79 41 2.80 42 2.81 61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.414 0.664 0.237- 66 2.46 61 2.74 64 2.74 63 2.77 53 2.78 41 2.79 60 2.79 45 2.80 49 2.81 43 2.82 63 0.163 0.913 0.237- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.80 46 2.80 47 2.81 64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.80 36 2.80 38 2.81 65 0.533 0.387 0.318- 69 1.00 66 1.57 49 2.70 66 0.445 0.550 0.312- 69 1.05 65 1.57 62 2.46 67 0.256 0.486 0.324- 70 0.98 68 1.55 68 0.108 0.616 0.322- 70 0.98 67 1.55 53 2.74 69 0.433 0.463 0.315- 65 1.00 66 1.05 70 0.158 0.514 0.318- 68 0.98 67 0.98 71 0.584 0.420 0.388- 72 0.323 0.545 0.400- 73 0.457 0.419 0.401- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661687610 0.663627530 0.000686590 0.411855870 0.913453290 0.000500220 0.411890070 0.663650220 0.000778090 0.161828840 0.913569010 0.000615560 0.912008590 0.413360710 0.000767090 0.911976080 0.163469630 0.000792700 0.661900410 0.413539850 0.000666390 0.161788490 0.163747030 0.000711160 0.911830630 0.913588650 0.000768390 0.911670130 0.663562120 0.000701870 0.661818660 0.913458040 0.000653490 0.161867300 0.663604210 0.000765120 0.661982870 0.163366150 0.000742880 0.411937570 0.413466680 0.000737640 0.411811030 0.163421020 0.000791150 0.161830800 0.413419740 0.000746750 0.745281840 0.746490350 0.079661260 0.745384380 0.496557390 0.079650010 0.495344190 0.746656810 0.079802960 0.995653350 0.496427550 0.079809740 0.495292030 0.996593210 0.079669080 0.245531740 0.247069760 0.080087270 0.245412180 0.996857070 0.079485990 0.995962540 0.247007190 0.080005330 0.495325280 0.496553410 0.079718300 0.245525830 0.746505800 0.079702890 0.245428480 0.496485690 0.079668300 0.995413490 0.746280510 0.079604740 0.745359600 0.246707400 0.079750010 0.745148370 0.996733960 0.079769650 0.494977290 0.246812520 0.079770370 0.995490760 0.996549510 0.079772670 0.329131260 0.329807040 0.157828220 0.078781080 0.579656790 0.157156040 0.079706050 0.329724280 0.158189380 0.828552940 0.579114390 0.157268520 0.578965820 0.079732900 0.157593110 0.578938080 0.829517570 0.157391460 0.329021600 0.079183000 0.157431270 0.828659670 0.830151020 0.157177400 0.579020200 0.579035200 0.157618590 0.579769520 0.328744820 0.157275560 0.329644850 0.579720250 0.157072930 0.829396010 0.329098330 0.157364880 0.328654070 0.829752120 0.157320650 0.078856160 0.079744420 0.157405690 0.078443960 0.830407670 0.157128910 0.828800670 0.079833540 0.157568590 0.413151430 0.411374400 0.234846840 0.412986930 0.160614070 0.236594800 0.160183840 0.413807680 0.236771030 0.663463160 0.161364670 0.237112400 0.161947410 0.665548950 0.234623820 0.911920900 0.912899830 0.236651290 0.910013390 0.663867610 0.235474210 0.662183650 0.912467260 0.236507220 0.162795140 0.161314450 0.236620770 0.911640720 0.412218970 0.236626200 0.912638620 0.162028190 0.236583110 0.664539700 0.411839990 0.236470300 0.412698530 0.911842630 0.236525080 0.413568740 0.664358410 0.236501300 0.162889390 0.912727990 0.236538950 0.662175830 0.662061540 0.236616870 0.532571840 0.387471220 0.317987590 0.445461550 0.550153650 0.311567640 0.256143540 0.485749580 0.323896830 0.107878650 0.615556520 0.322319320 0.432771730 0.463224520 0.314900350 0.158006740 0.513822020 0.318489100 0.584350730 0.420056240 0.388313490 0.322623970 0.544650740 0.399701620 0.456999820 0.419482940 0.401396360 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) 0.66168761 0.66362753 0.00068659 0.41185587 0.91345329 0.00050022 0.41189007 0.66365022 0.00077809 0.16182884 0.91356901 0.00061556 0.91200859 0.41336071 0.00076709 0.91197608 0.16346963 0.00079270 0.66190041 0.41353985 0.00066639 0.16178849 0.16374703 0.00071116 0.91183063 0.91358865 0.00076839 0.91167013 0.66356212 0.00070187 0.66181866 0.91345804 0.00065349 0.16186730 0.66360421 0.00076512 0.66198287 0.16336615 0.00074288 0.41193757 0.41346668 0.00073764 0.41181103 0.16342102 0.00079115 0.16183080 0.41341974 0.00074675 0.74528184 0.74649035 0.07966126 0.74538438 0.49655739 0.07965001 0.49534419 0.74665681 0.07980296 0.99565335 0.49642755 0.07980974 0.49529203 0.99659321 0.07966908 0.24553174 0.24706976 0.08008727 0.24541218 0.99685707 0.07948599 0.99596254 0.24700719 0.08000533 0.49532528 0.49655341 0.07971830 0.24552583 0.74650580 0.07970289 0.24542848 0.49648569 0.07966830 0.99541349 0.74628051 0.07960474 0.74535960 0.24670740 0.07975001 0.74514837 0.99673396 0.07976965 0.49497729 0.24681252 0.07977037 0.99549076 0.99654951 0.07977267 0.32913126 0.32980704 0.15782822 0.07878108 0.57965679 0.15715604 0.07970605 0.32972428 0.15818938 0.82855294 0.57911439 0.15726852 0.57896582 0.07973290 0.15759311 0.57893808 0.82951757 0.15739146 0.32902160 0.07918300 0.15743127 0.82865967 0.83015102 0.15717740 0.57902020 0.57903520 0.15761859 0.57976952 0.32874482 0.15727556 0.32964485 0.57972025 0.15707293 0.82939601 0.32909833 0.15736488 0.32865407 0.82975212 0.15732065 0.07885616 0.07974442 0.15740569 0.07844396 0.83040767 0.15712891 0.82880067 0.07983354 0.15756859 0.41315143 0.41137440 0.23484684 0.41298693 0.16061407 0.23659480 0.16018384 0.41380768 0.23677103 0.66346316 0.16136467 0.23711240 0.16194741 0.66554895 0.23462382 0.91192090 0.91289983 0.23665129 0.91001339 0.66386761 0.23547421 0.66218365 0.91246726 0.23650722 0.16279514 0.16131445 0.23662077 0.91164072 0.41221897 0.23662620 0.91263862 0.16202819 0.23658311 0.66453970 0.41183999 0.23647030 0.41269853 0.91184263 0.23652508 0.41356874 0.66435841 0.23650130 0.16288939 0.91272799 0.23653895 0.66217583 0.66206154 0.23661687 0.53257184 0.38747122 0.31798759 0.44546155 0.55015365 0.31156764 0.25614354 0.48574958 0.32389683 0.10787865 0.61555652 0.32231932 0.43277173 0.46322452 0.31490035 0.15800674 0.51382202 0.31848910 0.58435073 0.42005624 0.38831349 0.32262397 0.54465074 0.39970162 0.45699982 0.41948294 0.40139636 position of ions in cartesian coordinates (Angst): 11.01484951 6.37184399 0.01994710 9.62988663 8.77055516 0.01453260 8.24549512 6.37206185 0.02260539 6.85850362 8.77166625 0.01788350 12.40279155 3.96889797 0.02228581 11.01717256 1.56955963 0.02302985 9.63086040 3.97061799 0.01936024 2.70145607 1.57222310 0.02066091 15.17380679 8.77185482 0.02232358 13.78601793 6.37121596 0.02039102 12.40122523 8.77060077 0.01898546 5.47326280 6.37162008 0.02222858 8.24494938 1.56856606 0.02158246 6.85914196 3.96991544 0.02143022 5.47162356 1.56909290 0.02298482 4.08597318 3.96946475 0.02169489 12.40099616 7.16745439 2.31435170 11.01664230 4.76771393 2.31402486 9.63088538 7.16905266 2.31846843 13.79062940 4.76646727 2.31866540 11.01581687 9.56882614 2.31457889 4.09180438 2.37224933 2.32672832 8.24688684 9.57135960 2.30925969 12.41140821 2.37164857 2.32434777 8.24424018 4.76767572 2.31600885 6.86033727 7.16760273 2.31556115 5.47328413 4.76702550 2.31455623 15.17301733 7.16543960 2.31270966 9.63133679 2.36877012 2.31693010 13.78672918 9.57017756 2.31750069 6.85595607 2.36977943 2.31752161 16.56122755 9.56840655 2.31758843 5.47731376 3.16665435 4.58529039 4.08673598 5.56559586 4.56576194 2.71150281 3.16585973 4.59578295 12.39637430 5.56038799 4.56902975 6.86093102 0.76555835 4.57845987 11.01701684 7.96464328 4.57260145 4.08677629 0.76027847 4.57375803 13.78916646 7.97072537 4.56638250 9.62939096 5.55962764 4.57920013 8.25022654 3.15645541 4.56923428 6.86838911 5.56620517 4.56334739 11.01976995 3.15984965 4.57182924 8.24344345 7.96689532 4.57054425 1.31632946 0.76566896 4.57301487 5.47302317 7.97318960 4.56497374 9.63138273 0.76652465 4.57774751 6.86100145 3.94982634 6.82286702 5.46910046 1.54214187 6.87364948 4.06986403 3.97318957 6.87876938 8.25026611 1.54934878 6.88868700 5.48493154 6.39029258 6.81638775 15.17098917 8.76524109 6.87529065 13.76934329 6.37414913 6.84109363 12.39977950 8.76108776 6.87110507 2.69913181 1.54886659 6.87440397 12.39238383 3.95793551 6.87456172 11.01652752 1.55571959 6.87330985 9.65069886 3.95429672 6.87003245 9.63030050 8.75509035 6.87162394 8.26803218 6.37886156 6.87093308 6.86559968 8.76359117 6.87202690 11.01158137 6.35680808 6.87429066 8.05249744 3.72031908 9.23830630 7.98853625 5.28232038 9.05179127 5.53256584 4.66394235 9.40998397 4.60834614 5.91028843 9.36415350 7.36595826 4.44766716 9.14861453 4.60015117 4.93348091 9.25287638 8.80719819 4.03318535 11.28144328 6.59614327 5.22948399 11.61229592 7.39209342 4.02768078 11.66153221 -------------------------------------------------------------------------------------------------------- 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 4644 (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) : 0.4225288E+04 (-0.2538415E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14416.437710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741291 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403526.19690101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67073141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00078235 eigenvalues EBANDS = 2471.46623207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.28824222 eV energy without entropy = 4225.28902456 energy(sigma->0) = 4225.28850300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4329696E+04 (-0.3924251E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14416.437710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741291 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403526.19690101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67073141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00413318 eigenvalues EBANDS = -1858.23474493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.40781925 eV energy without entropy = -104.41195243 energy(sigma->0) = -104.40919698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3223350E+03 (-0.3012058E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14416.437710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741291 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403526.19690101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67073141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01004278 eigenvalues EBANDS = -2180.57565778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.74282250 eV energy without entropy = -426.75286528 energy(sigma->0) = -426.74617010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8535309E+01 (-0.8436005E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14416.437710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741291 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403526.19690101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67073141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01244741 eigenvalues EBANDS = -2189.11337133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.27813143 eV energy without entropy = -435.29057883 energy(sigma->0) = -435.28228056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2927815E+00 (-0.2920300E+00) number of electron 674.0000011 magnetization 69.8807611 augmentation part 188.3501270 magnetization 53.5628105 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14416.437710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99529E+01 rms(broyden)= 0.99525E+01 rms(prec ) = 0.10028E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741291 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403526.19690101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67073141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01262215 eigenvalues EBANDS = -2189.40632759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.57091294 eV energy without entropy = -435.58353509 energy(sigma->0) = -435.57512032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.4709967E+02 (-0.1102568E+02) number of electron 674.0000011 magnetization 67.0956055 augmentation part 199.3123077 magnetization 50.3276542 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.759710 electrons x Angstroem Tr[quadrupol] -14403.060518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016885 eV added-field ion interaction 8.647986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72200E+01 rms(broyden)= 0.72194E+01 rms(prec ) = 0.77050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 0.9142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.28337236 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402687.34069866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65912334 PAW double counting = 52073.34122477 -50365.22006313 entropy T*S EENTRO = 0.01845205 eigenvalues EBANDS = -2904.05228344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.47124722 eV energy without entropy = -388.48969927 energy(sigma->0) = -388.47739790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.3834120E+03 (-0.4037713E+02) number of electron 674.0000010 magnetization 65.5354429 augmentation part 182.4843718 magnetization 47.0108655 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.211395 electrons x Angstroem Tr[quadrupol] -14421.344121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.128694 eV added-field ion interaction -126.303140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14534E+02 rms(broyden)= 0.14534E+02 rms(prec ) = 0.19401E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6151 1.0751 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1226.22043692 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403510.41092538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.81550591 PAW double counting = 56077.16564813 -54402.77329247 entropy T*S EENTRO = 0.00071531 eigenvalues EBANDS = -2286.74098437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -771.88327046 eV energy without entropy = -771.88398577 energy(sigma->0) = -771.88350889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10036 total energy-change (2. order) : 0.2760388E+03 (-0.1093147E+02) number of electron 674.0000011 magnetization 62.7458000 augmentation part 196.0992176 magnetization 50.5223473 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.184916 electrons x Angstroem Tr[quadrupol] -14420.617983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.139659 eV added-field ion interaction 63.985129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90436E+01 rms(broyden)= 0.90432E+01 rms(prec ) = 0.10231E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 1.4102 0.3312 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.49774111 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403270.16698795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.85299401 PAW double counting = 58055.43762163 -56405.54826513 entropy T*S EENTRO = -0.02437250 eigenvalues EBANDS = -2417.73278421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.84442756 eV energy without entropy = -495.82005506 energy(sigma->0) = -495.83630339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.8078573E+02 (-0.6759589E+01) number of electron 674.0000011 magnetization 60.2108527 augmentation part 200.4242649 magnetization 49.5295875 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.454960 electrons x Angstroem Tr[quadrupol] -14400.176346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006055 eV added-field ion interaction -9.251195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56425E+01 rms(broyden)= 0.56422E+01 rms(prec ) = 0.75092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7125 1.7108 0.6330 0.3828 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.39502063 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402654.09877029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.78746564 PAW double counting = 60769.86894752 -59149.12521018 entropy T*S EENTRO = -0.02171160 eigenvalues EBANDS = -2855.70406520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05869800 eV energy without entropy = -415.03698640 energy(sigma->0) = -415.05146080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.3540866E+02 (-0.3862949E+01) number of electron 674.0000011 magnetization 58.2937129 augmentation part 200.1912355 magnetization 42.9910012 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.793764 electrons x Angstroem Tr[quadrupol] -14421.455161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.094130 eV added-field ion interaction -57.882154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34563E+01 rms(broyden)= 0.34559E+01 rms(prec ) = 0.47796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 1.8764 0.5857 0.5857 0.3775 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.67598729 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403201.73377155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17742594 PAW double counting = 61207.67556435 -59580.19885045 entropy T*S EENTRO = 0.01625433 eigenvalues EBANDS = -2234.10226848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.65003307 eV energy without entropy = -379.66628740 energy(sigma->0) = -379.65545118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.1256044E+02 (-0.2223754E+01) number of electron 674.0000011 magnetization 56.5952929 augmentation part 200.2311856 magnetization 40.9216314 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.164964 electrons x Angstroem Tr[quadrupol] -14429.498854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction 6.307544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47309E+01 rms(broyden)= 0.47304E+01 rms(prec ) = 0.62438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 2.1632 0.7075 0.4431 0.4431 0.1275 0.2306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.95901827 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403335.11498176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66397593 PAW double counting = 61748.57262348 -60124.10366152 entropy T*S EENTRO = -0.01899600 eigenvalues EBANDS = -2174.00807383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.21046994 eV energy without entropy = -392.19147393 energy(sigma->0) = -392.20413794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9915 total energy-change (2. order) : 0.1635972E+02 (-0.6558876E+00) number of electron 674.0000011 magnetization 55.8508518 augmentation part 200.5135405 magnetization 40.4784787 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.317233 electrons x Angstroem Tr[quadrupol] -14424.145500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002944 eV added-field ion interaction 11.183161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28980E+01 rms(broyden)= 0.28979E+01 rms(prec ) = 0.36346E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6497 1.9949 0.6688 0.6688 0.4149 0.4149 0.1270 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.83248731 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403228.67190810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80251972 PAW double counting = 62465.33482148 -60849.32920866 entropy T*S EENTRO = -0.00194658 eigenvalues EBANDS = -2259.65713748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85074683 eV energy without entropy = -375.84880024 energy(sigma->0) = -375.85009796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) : 0.1820342E+01 (-0.3221956E+00) number of electron 674.0000011 magnetization 55.0488716 augmentation part 201.0766412 magnetization 39.1319278 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.427095 electrons x Angstroem Tr[quadrupol] -14419.098180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005336 eV added-field ion interaction 11.233155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23275E+01 rms(broyden)= 0.23275E+01 rms(prec ) = 0.30167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6118 2.0455 0.5793 0.5793 0.5590 0.3832 0.3832 0.1272 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.88008918 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403104.40562316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39505892 PAW double counting = 62081.80563324 -60462.37425230 entropy T*S EENTRO = 0.00080790 eigenvalues EBANDS = -2385.17174415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.03040487 eV energy without entropy = -374.03121277 energy(sigma->0) = -374.03067417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10244 total energy-change (2. order) : 0.3465052E+00 (-0.1486687E+00) number of electron 674.0000011 magnetization 53.5789838 augmentation part 201.0652568 magnetization 37.8195533 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.400261 electrons x Angstroem Tr[quadrupol] -14416.242751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004687 eV added-field ion interaction 14.110068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14466E+01 rms(broyden)= 0.14466E+01 rms(prec ) = 0.16481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6086 2.1086 0.7077 0.7077 0.6093 0.3763 0.3763 0.1271 0.2571 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.75765228 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403043.99398248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.92593204 PAW double counting = 62164.70143759 -60545.98423537 entropy T*S EENTRO = -0.01183293 eigenvalues EBANDS = -2444.91849627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.68389965 eV energy without entropy = -373.67206671 energy(sigma->0) = -373.67995533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10439 total energy-change (2. order) :-0.3898232E+01 (-0.1200163E+00) number of electron 674.0000011 magnetization 51.3162959 augmentation part 201.0885867 magnetization 35.7246887 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.378276 electrons x Angstroem Tr[quadrupol] -14412.936800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004186 eV added-field ion interaction 11.077782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13794E+01 rms(broyden)= 0.13793E+01 rms(prec ) = 0.15977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 2.0538 0.7887 0.7887 0.6552 0.6552 0.3864 0.3864 0.1271 0.2397 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.72586692 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402995.19487381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.60261756 PAW double counting = 62386.76547535 -60770.00293877 entropy T*S EENTRO = -0.01009471 eigenvalues EBANDS = -2489.30781012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.58213209 eV energy without entropy = -377.57203738 energy(sigma->0) = -377.57876719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.5520304E+01 (-0.1509655E+00) number of electron 674.0000011 magnetization 49.2110272 augmentation part 200.6886808 magnetization 33.7721419 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.256675 electrons x Angstroem Tr[quadrupol] -14414.034459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001927 eV added-field ion interaction 5.219247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14221E+01 rms(broyden)= 0.14220E+01 rms(prec ) = 0.17373E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6551 1.9064 1.0876 1.0876 0.6991 0.6991 0.4229 0.3639 0.3639 0.1271 0.2583 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.86959089 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403049.12526213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54740095 PAW double counting = 62332.11088198 -60712.97978679 entropy T*S EENTRO = -0.01011321 eigenvalues EBANDS = -2434.35477300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10243581 eV energy without entropy = -383.09232260 energy(sigma->0) = -383.09906474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.3273764E+01 (-0.1437428E+00) number of electron 674.0000011 magnetization 46.4471672 augmentation part 200.3150929 magnetization 31.0680796 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.130627 electrons x Angstroem Tr[quadrupol] -14416.273062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction 2.266442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10393E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.12541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 1.8441 1.8441 0.9819 0.6903 0.6903 0.6551 0.3644 0.3644 0.1271 0.2643 0.2302 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91821397 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403118.07033056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21564948 PAW double counting = 62239.01834611 -60617.56382056 entropy T*S EENTRO = -0.00510070 eigenvalues EBANDS = -2365.72878336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.37620012 eV energy without entropy = -386.37109942 energy(sigma->0) = -386.37449989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) :-0.4152678E+01 (-0.1270786E+00) number of electron 674.0000011 magnetization 44.2873482 augmentation part 200.1345307 magnetization 29.5277202 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.066750 electrons x Angstroem Tr[quadrupol] -14417.893959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 0.958989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74319E+00 rms(broyden)= 0.74317E+00 rms(prec ) = 0.86660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6901 1.9755 1.9755 1.0468 0.6701 0.6701 0.6731 0.3801 0.3801 0.4006 0.1271 0.2497 0.2380 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61112980 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403161.18889685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.20471092 PAW double counting = 62219.38975099 -60597.31711017 entropy T*S EENTRO = -0.00378291 eigenvalues EBANDS = -2323.06430579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.52887851 eV energy without entropy = -390.52509560 energy(sigma->0) = -390.52761754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10491 total energy-change (2. order) :-0.2985947E+01 (-0.6167252E-01) number of electron 674.0000011 magnetization 41.0151445 augmentation part 200.2281268 magnetization 26.9254298 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.073870 electrons x Angstroem Tr[quadrupol] -14417.533366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 3.265297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73570E+00 rms(broyden)= 0.73570E+00 rms(prec ) = 0.90168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7243 2.1940 2.1323 0.9226 0.9226 0.7234 0.7234 0.6485 0.3742 0.3742 0.1271 0.3285 0.2573 0.2263 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.91740838 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403147.97950848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.00366437 PAW double counting = 62222.86404256 -60601.40655989 entropy T*S EENTRO = -0.00829877 eigenvalues EBANDS = -2338.74519871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.51482505 eV energy without entropy = -393.50652628 energy(sigma->0) = -393.51205880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11659 total energy-change (2. order) :-0.4077492E+01 (-0.1447066E+00) number of electron 674.0000011 magnetization 38.9980573 augmentation part 200.3986704 magnetization 26.3286747 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.133628 electrons x Angstroem Tr[quadrupol] -14416.773356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction 6.704163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83064E+00 rms(broyden)= 0.83063E+00 rms(prec ) = 0.10112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7164 2.3621 2.0860 1.0119 1.0119 0.7410 0.7410 0.4913 0.4913 0.3690 0.3690 0.1271 0.2886 0.2431 0.2286 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35591160 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403116.27693417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.28465548 PAW double counting = 62135.97923986 -60514.68339081 entropy T*S EENTRO = -0.01337556 eigenvalues EBANDS = -2375.07804920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.59231729 eV energy without entropy = -397.57894174 energy(sigma->0) = -397.58785877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.1728093E+01 (-0.5705409E-01) number of electron 674.0000011 magnetization 36.7860196 augmentation part 200.4392895 magnetization 24.8856024 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.155933 electrons x Angstroem Tr[quadrupol] -14416.624984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000711 eV added-field ion interaction 8.288436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82921E+00 rms(broyden)= 0.82921E+00 rms(prec ) = 0.10177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.5057 2.0835 1.1570 1.1570 0.7102 0.7102 0.6281 0.6281 0.3689 0.3689 0.3351 0.1271 0.2471 0.2471 0.1851 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.93999594 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403106.85006301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.24027232 PAW double counting = 62079.80635178 -60458.34906485 entropy T*S EENTRO = -0.01658124 eigenvalues EBANDS = -2386.93094680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.32041037 eV energy without entropy = -399.30382913 energy(sigma->0) = -399.31488329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.1924961E+01 (-0.5605325E-01) number of electron 674.0000011 magnetization 32.4082010 augmentation part 200.3819269 magnetization 21.3466608 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.157730 electrons x Angstroem Tr[quadrupol] -14416.892015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000728 eV added-field ion interaction 8.854549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82518E+00 rms(broyden)= 0.82518E+00 rms(prec ) = 0.10134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 3.3382 2.2450 1.4560 1.4560 0.6918 0.6918 0.6997 0.6997 0.5103 0.3720 0.3720 0.1271 0.3074 0.2559 0.2285 0.1852 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.50609204 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403110.71784737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.96191522 PAW double counting = 62033.97606517 -60412.28328805 entropy T*S EENTRO = -0.01541249 eigenvalues EBANDS = -2384.51252144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.24537144 eV energy without entropy = -401.22995895 energy(sigma->0) = -401.24023394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12489 total energy-change (2. order) :-0.3163712E+01 (-0.1445698E+00) number of electron 674.0000011 magnetization 27.5015763 augmentation part 200.2228660 magnetization 18.3918948 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.103088 electrons x Angstroem Tr[quadrupol] -14417.964328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction 5.171955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77109E+00 rms(broyden)= 0.77109E+00 rms(prec ) = 0.92222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8573 4.2331 2.3944 1.5325 1.5325 0.6988 0.6988 0.7024 0.7024 0.6012 0.3709 0.3709 0.1271 0.3332 0.2742 0.2513 0.2279 0.1852 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82391522 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403132.40990920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.70797953 PAW double counting = 61931.30722479 -60309.01748857 entropy T*S EENTRO = -0.02627729 eigenvalues EBANDS = -2360.63415370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.40908372 eV energy without entropy = -404.38280643 energy(sigma->0) = -404.40032463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12604 total energy-change (2. order) :-0.2816101E+01 (-0.1239824E+00) number of electron 674.0000011 magnetization 26.3148158 augmentation part 200.1167348 magnetization 19.3916768 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.018091 electrons x Angstroem Tr[quadrupol] -14419.522259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.853631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65869E+00 rms(broyden)= 0.65868E+00 rms(prec ) = 0.74926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8235 4.3102 2.4137 1.5471 1.5471 0.6994 0.6994 0.7066 0.7066 0.5813 0.3708 0.3708 0.3252 0.1271 0.2620 0.2361 0.2272 0.1858 0.1858 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79863007 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403156.77960378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.47041667 PAW double counting = 61799.11388841 -60176.18954045 entropy T*S EENTRO = -0.02697657 eigenvalues EBANDS = -2331.45162492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.22518508 eV energy without entropy = -407.19820850 energy(sigma->0) = -407.21619288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10558 total energy-change (2. order) :-0.8878093E+00 (-0.8985589E-02) number of electron 674.0000011 magnetization 26.0582244 augmentation part 200.0863469 magnetization 19.6824123 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.055766 electrons x Angstroem Tr[quadrupol] -14419.926006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -2.465026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62344E+00 rms(broyden)= 0.62344E+00 rms(prec ) = 0.70289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7881 4.3180 2.4164 1.5497 1.5497 0.6993 0.6993 0.7069 0.7069 0.5784 0.3709 0.3709 0.3242 0.1271 0.2620 0.2396 0.2273 0.1853 0.1906 0.1198 0.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18715385 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403163.13623770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.68861869 PAW double counting = 61772.33871115 -60149.30553816 entropy T*S EENTRO = -0.02656604 eigenvalues EBANDS = -2323.69876161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.11299433 eV energy without entropy = -408.08642829 energy(sigma->0) = -408.10413898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.2098606E+00 (-0.2189930E-02) number of electron 674.0000011 magnetization 26.0808799 augmentation part 200.0826946 magnetization 19.8386807 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.066006 electrons x Angstroem Tr[quadrupol] -14420.037864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -2.917642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62054E+00 rms(broyden)= 0.62054E+00 rms(prec ) = 0.69889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7669 4.3097 2.4120 1.5471 1.5471 0.6996 0.6996 0.7067 0.7067 0.5763 0.3708 0.3708 0.2054 0.3223 0.1271 0.2060 0.2060 0.2598 0.2319 0.2255 0.1853 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73450187 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403164.74075865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50246993 PAW double counting = 61768.06070577 -60145.01370715 entropy T*S EENTRO = -0.02650221 eigenvalues EBANDS = -2321.67918999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32285494 eV energy without entropy = -408.29635273 energy(sigma->0) = -408.31402087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) : 0.2057021E-02 (-0.3352556E-03) number of electron 674.0000011 magnetization 26.1966035 augmentation part 200.0814676 magnetization 19.9427629 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.065215 electrons x Angstroem Tr[quadrupol] -14420.030174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction -2.882694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62004E+00 rms(broyden)= 0.62004E+00 rms(prec ) = 0.69848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7665 4.3181 2.4411 1.5311 1.5311 0.5755 0.7008 0.7008 0.7077 0.7077 0.5836 0.3708 0.3708 0.2947 0.2947 0.3213 0.1271 0.2608 0.2340 0.2258 0.1851 0.1902 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76945259 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403164.63004398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50332359 PAW double counting = 61768.39493729 -60145.34992876 entropy T*S EENTRO = -0.02654004 eigenvalues EBANDS = -2321.82162411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32079792 eV energy without entropy = -408.29425787 energy(sigma->0) = -408.31195123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) : 0.5507804E-01 (-0.9555916E-04) number of electron 674.0000011 magnetization 27.4008409 augmentation part 200.0891894 magnetization 21.0875974 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.060876 electrons x Angstroem Tr[quadrupol] -14420.000713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -2.690903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61863E+00 rms(broyden)= 0.61863E+00 rms(prec ) = 0.69510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 4.3283 2.5097 1.9256 1.4981 1.4981 0.7076 0.7076 0.7155 0.7155 0.5504 0.5504 0.5576 0.3712 0.3712 0.1271 0.3283 0.2668 0.2668 0.2576 0.2279 0.1972 0.1851 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96125983 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403163.87705941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.53825836 PAW double counting = 61764.28487879 -60141.22134749 entropy T*S EENTRO = -0.02666736 eigenvalues EBANDS = -2322.76466809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26571987 eV energy without entropy = -408.23905251 energy(sigma->0) = -408.25683075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14709 total energy-change (2. order) : 0.4314666E+00 (-0.2450200E-02) number of electron 674.0000011 magnetization 30.4829001 augmentation part 200.1286549 magnetization 23.5233142 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.012761 electrons x Angstroem Tr[quadrupol] -14419.668057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.564084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60212E+00 rms(broyden)= 0.60212E+00 rms(prec ) = 0.66484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 4.3849 3.8019 2.4852 1.4710 1.4710 0.7336 0.7336 0.6869 0.6869 0.7194 0.7194 0.5090 0.3705 0.3705 0.4113 0.4113 0.1271 0.3017 0.2548 0.2434 0.2270 0.1852 0.1946 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08818235 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403157.53015800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.90440311 PAW double counting = 61746.12635448 -60122.87616223 entropy T*S EENTRO = -0.02709009 eigenvalues EBANDS = -2331.35940840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.83425330 eV energy without entropy = -407.80716321 energy(sigma->0) = -407.82522327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17111 total energy-change (2. order) : 0.6623812E+00 (-0.9819071E-02) number of electron 674.0000011 magnetization 35.1379631 augmentation part 200.1822050 magnetization 26.6327860 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.089190 electrons x Angstroem Tr[quadrupol] -14418.680423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 3.676350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61588E+00 rms(broyden)= 0.61587E+00 rms(prec ) = 0.67064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 6.2680 4.4337 2.4582 1.4632 1.4632 0.8670 0.8670 0.7012 0.7012 0.7101 0.7101 0.4955 0.4715 0.4715 0.3708 0.3708 0.1271 0.3166 0.2855 0.2547 0.2290 0.2229 0.1851 0.1941 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32838833 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403142.82171056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64546815 PAW double counting = 61747.38951496 -60123.99196528 entropy T*S EENTRO = -0.01602608 eigenvalues EBANDS = -2350.54516713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.17187212 eV energy without entropy = -407.15584603 energy(sigma->0) = -407.16653009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17701 total energy-change (2. order) : 0.6512763E+00 (-0.1564601E-01) number of electron 674.0000011 magnetization 32.8645703 augmentation part 200.2242834 magnetization 22.8113786 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.206211 electrons x Angstroem Tr[quadrupol] -14417.341070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001244 eV added-field ion interaction 8.499881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75799E+00 rms(broyden)= 0.75798E+00 rms(prec ) = 0.80680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 4.7858 4.3394 2.3762 1.4472 1.4472 0.8290 0.8290 0.7047 0.7047 0.7010 0.7010 0.3950 0.5283 0.5283 0.3708 0.3708 0.4061 0.1271 0.3065 0.2792 0.2547 0.2289 0.2227 0.1851 0.1941 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.15090823 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403121.46869777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.67263784 PAW double counting = 61759.80617644 -60136.28978727 entropy T*S EENTRO = -0.00855622 eigenvalues EBANDS = -2377.22290261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.52059587 eV energy without entropy = -406.51203964 energy(sigma->0) = -406.51774379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14610 total energy-change (2. order) :-0.5931100E+00 (-0.2631538E-02) number of electron 674.0000011 magnetization 17.4665109 augmentation part 200.2023521 magnetization 8.0069361 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.146444 electrons x Angstroem Tr[quadrupol] -14418.077286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000627 eV added-field ion interaction 6.036319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69712E+00 rms(broyden)= 0.69712E+00 rms(prec ) = 0.74828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 7.8174 2.2071 2.2071 2.1147 1.4678 1.4678 0.9197 0.9197 0.7051 0.7051 0.8205 0.6170 0.6170 0.5147 0.3709 0.3709 0.4303 0.3495 0.1271 0.2949 0.2550 0.2355 0.2268 0.1852 0.1903 0.1943 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.68796223 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403133.36559268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.97255129 PAW double counting = 61752.60906818 -60129.12341852 entropy T*S EENTRO = -0.01075740 eigenvalues EBANDS = -2362.72314449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.11370590 eV energy without entropy = -407.10294850 energy(sigma->0) = -407.11012010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4401911E+01 (-0.1980645E+00) number of electron 674.0000011 magnetization 11.4511539 augmentation part 199.8785376 magnetization 8.1402728 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.333628 electrons x Angstroem Tr[quadrupol] -14424.099911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003256 eV added-field ion interaction -11.761111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63042E+00 rms(broyden)= 0.63022E+00 rms(prec ) = 0.64335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0495 9.7769 2.3866 2.3866 2.2251 1.5566 1.5566 0.9682 0.9682 0.7051 0.7051 0.6457 0.5797 0.5797 0.5565 0.5565 0.3709 0.3709 0.3528 0.1271 0.2958 0.2562 0.2377 0.2377 0.2264 0.1971 0.1913 0.1853 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.88790320 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403224.04453785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87130132 PAW double counting = 61673.87460963 -60050.53053058 entropy T*S EENTRO = -0.01135008 eigenvalues EBANDS = -2254.40263807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51561695 eV energy without entropy = -411.50426686 energy(sigma->0) = -411.51183358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17453 total energy-change (2. order) :-0.1990240E+01 (-0.2704749E-01) number of electron 674.0000011 magnetization 10.3311647 augmentation part 199.5869100 magnetization 8.0719228 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.519082 electrons x Angstroem Tr[quadrupol] -14426.018733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007883 eV added-field ion interaction -15.201287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66853E+00 rms(broyden)= 0.66770E+00 rms(prec ) = 0.72001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0373 10.2665 2.3823 2.3823 2.2196 1.5319 1.5319 1.0209 1.0209 0.7050 0.7050 0.6405 0.6405 0.6031 0.5215 0.5215 0.3709 0.3709 0.3573 0.1139 0.1271 0.2939 0.2788 0.2530 0.2373 0.2266 0.1961 0.1910 0.1850 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.44310119 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403238.63724051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10894777 PAW double counting = 61585.52015088 -59961.80109732 entropy T*S EENTRO = 0.01399001 eigenvalues EBANDS = -2236.99333488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50585737 eV energy without entropy = -413.51984739 energy(sigma->0) = -413.51052071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15284 total energy-change (2. order) :-0.2500238E+00 (-0.4127228E-02) number of electron 674.0000011 magnetization 10.3938180 augmentation part 199.1934929 magnetization 9.2417473 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.581584 electrons x Angstroem Tr[quadrupol] -14426.806664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009895 eV added-field ion interaction -18.766862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88229E+00 rms(broyden)= 0.88127E+00 rms(prec ) = 0.10166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0178 10.4891 2.4103 2.4103 2.1890 1.5124 1.5124 1.0569 1.0569 0.7050 0.7050 0.6603 0.6603 0.5628 0.5191 0.5191 0.3709 0.3709 0.3596 0.1377 0.1377 0.1271 0.2925 0.2925 0.2535 0.2370 0.2266 0.1958 0.1851 0.1906 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.87551405 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403257.20291330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10316630 PAW double counting = 61576.60537645 -59952.88003638 entropy T*S EENTRO = 0.01213300 eigenvalues EBANDS = -2215.10874676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75588115 eV energy without entropy = -413.76801415 energy(sigma->0) = -413.75992548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14625 total energy-change (2. order) :-0.2378166E+00 (-0.5530795E-02) number of electron 674.0000011 magnetization 9.5806684 augmentation part 199.1471495 magnetization 8.4589930 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.613269 electrons x Angstroem Tr[quadrupol] -14426.190808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011003 eV added-field ion interaction -41.746347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92621E+00 rms(broyden)= 0.92616E+00 rms(prec ) = 0.10634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0164 10.7780 2.4842 2.4842 2.2000 1.4862 1.4862 1.0799 1.0799 0.7048 0.7048 0.6639 0.6639 0.5669 0.5137 0.5137 0.3187 0.3187 0.3709 0.3709 0.3568 0.1271 0.2941 0.2778 0.2528 0.2391 0.2266 0.1977 0.1921 0.1853 0.1843 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.89492094 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403272.57928769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28332208 PAW double counting = 61586.44366472 -59962.72374320 entropy T*S EENTRO = 0.01017626 eigenvalues EBANDS = -2177.16237636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99369775 eV energy without entropy = -414.00387402 energy(sigma->0) = -413.99708984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15096 total energy-change (2. order) :-0.6589186E+00 (-0.5905475E-02) number of electron 674.0000011 magnetization 9.5550903 augmentation part 199.1112838 magnetization 8.6009511 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.691122 electrons x Angstroem Tr[quadrupol] -14426.373745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013974 eV added-field ion interaction -59.418246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93743E+00 rms(broyden)= 0.93743E+00 rms(prec ) = 0.10797E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0188 11.1311 2.6099 2.6099 2.2106 1.4568 1.4568 1.0643 1.0643 0.7047 0.7047 0.6575 0.6575 0.4533 0.4533 0.5887 0.5084 0.5084 0.3709 0.3709 0.3560 0.1271 0.2448 0.2448 0.2934 0.2793 0.2528 0.2367 0.2265 0.1957 0.1851 0.1879 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.22005155 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403292.35434818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11605296 PAW double counting = 61573.20445997 -59949.43727929 entropy T*S EENTRO = 0.01384084 eigenvalues EBANDS = -2140.25501969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65261635 eV energy without entropy = -414.66645719 energy(sigma->0) = -414.65722996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13761 total energy-change (2. order) :-0.4202899E+00 (-0.4146005E-02) number of electron 674.0000011 magnetization 10.1392072 augmentation part 199.0955663 magnetization 9.2224521 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.732672 electrons x Angstroem Tr[quadrupol] -14426.301596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015704 eV added-field ion interaction -69.548476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95677E+00 rms(broyden)= 0.95677E+00 rms(prec ) = 0.11012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 11.8423 2.8471 2.8471 2.2070 1.4172 1.4172 0.9858 0.9858 0.7044 0.7044 0.5667 0.5667 0.6711 0.6480 0.6480 0.5099 0.5099 0.3901 0.3901 0.3709 0.3709 0.3661 0.1271 0.2968 0.2968 0.2536 0.2367 0.2267 0.1957 0.1851 0.1904 0.1882 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.08809064 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403302.70630714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96111431 PAW double counting = 61570.99697293 -59947.24890627 entropy T*S EENTRO = 0.01438440 eigenvalues EBANDS = -2120.01788063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07290628 eV energy without entropy = -415.08729068 energy(sigma->0) = -415.07770108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16160 total energy-change (2. order) :-0.4644110E+00 (-0.3147700E-01) number of electron 674.0000011 magnetization 8.2421634 augmentation part 199.0836450 magnetization 7.3624616 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.814719 electrons x Angstroem Tr[quadrupol] -14426.519980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019418 eV added-field ion interaction -82.198275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10170E+01 rms(broyden)= 0.10170E+01 rms(prec ) = 0.11614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 13.7919 3.1938 3.1938 2.2260 1.3904 1.3904 0.8589 0.8589 0.9626 0.9626 0.7071 0.7071 0.6741 0.6741 0.4540 0.4540 0.5756 0.5320 0.5320 0.3709 0.3709 0.3655 0.1271 0.3035 0.2954 0.2593 0.2516 0.2352 0.2267 0.1954 0.1851 0.1893 0.1893 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1271.43457796 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403318.39654238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73542873 PAW double counting = 61577.87907340 -59954.31447931 entropy T*S EENTRO = 0.01424940 eigenvalues EBANDS = -2091.72925061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53731731 eV energy without entropy = -415.55156671 energy(sigma->0) = -415.54206711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17672 total energy-change (2. order) : 0.3421275E+01 (-0.1025423E+01) number of electron 674.0000011 magnetization 8.0954407 augmentation part 199.5927181 magnetization 6.4373269 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.967278 electrons x Angstroem Tr[quadrupol] -14427.530671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027372 eV added-field ion interaction -97.590232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74735E+00 rms(broyden)= 0.74669E+00 rms(prec ) = 0.81287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 13.7935 3.1937 3.1937 2.2262 1.3902 1.3902 0.9625 0.9625 0.8587 0.8587 0.7071 0.7071 0.6741 0.6741 0.4540 0.4540 0.5756 0.5321 0.5321 0.3709 0.3709 0.3655 0.1271 0.0009 0.3035 0.2954 0.2594 0.2516 0.2352 0.2267 0.1954 0.1851 0.1893 0.1893 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1256.03466715 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403334.48492487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61410738 PAW double counting = 61554.00734743 -59930.87664166 entropy T*S EENTRO = 0.02256967 eigenvalues EBANDS = -2057.27279324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.11604265 eV energy without entropy = -412.13861231 energy(sigma->0) = -412.12356587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13609 total energy-change (2. order) : 0.3817648E-01 (-0.2387961E-01) number of electron 674.0000011 magnetization 8.1153349 augmentation part 199.5884358 magnetization 6.4741937 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.958612 electrons x Angstroem Tr[quadrupol] -14427.529187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026883 eV added-field ion interaction -96.715956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80534E+00 rms(broyden)= 0.80531E+00 rms(prec ) = 0.86555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0556 13.8463 3.1926 3.1926 2.2279 1.3931 1.3931 0.8595 0.8595 0.9481 0.9481 0.7070 0.7070 0.6739 0.6739 0.4534 0.4534 0.5932 0.5303 0.5303 0.3709 0.3709 0.3652 0.1271 0.3026 0.2955 0.0393 0.0393 0.2587 0.2514 0.2351 0.2267 0.1954 0.1851 0.1893 0.1893 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1256.90943115 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403331.75840979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46219397 PAW double counting = 61554.88058504 -59931.81648513 entropy T*S EENTRO = 0.02204152 eigenvalues EBANDS = -2060.61684842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07786617 eV energy without entropy = -412.09990769 energy(sigma->0) = -412.08521334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) :-0.1541379E+00 (-0.7324672E-03) number of electron 674.0000011 magnetization 8.3251524 augmentation part 199.5875995 magnetization 6.6908236 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.945717 electrons x Angstroem Tr[quadrupol] -14427.426014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026165 eV added-field ion interaction -95.414962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78303E+00 rms(broyden)= 0.78303E+00 rms(prec ) = 0.84411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 13.9753 3.2823 3.2823 2.1599 1.4029 1.4029 0.8794 0.8794 0.8555 0.8555 0.7064 0.7064 0.7061 0.7061 0.4388 0.4388 0.5689 0.5689 0.5523 0.4213 0.4213 0.3709 0.3709 0.3671 0.1271 0.3039 0.2979 0.2593 0.2514 0.2355 0.2266 0.1955 0.1851 0.1893 0.1893 0.1736 0.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1258.21114350 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403328.90990403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33248586 PAW double counting = 61557.79803818 -59934.70625580 entropy T*S EENTRO = 0.02219587 eigenvalues EBANDS = -2064.81933316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23200410 eV energy without entropy = -412.25419997 energy(sigma->0) = -412.23940272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14509 total energy-change (2. order) :-0.1060023E+00 (-0.5090845E-02) number of electron 674.0000011 magnetization 7.2685752 augmentation part 199.5741894 magnetization 5.6196323 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.892728 electrons x Angstroem Tr[quadrupol] -14427.007644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023315 eV added-field ion interaction -90.068809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71488E+00 rms(broyden)= 0.71488E+00 rms(prec ) = 0.77825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 14.7455 3.4128 3.4128 2.1460 1.3962 1.3962 1.0557 1.0557 0.9060 0.9060 0.7076 0.7076 0.6499 0.6499 0.7038 0.7038 0.4619 0.4619 0.5334 0.5334 0.5444 0.3709 0.3709 0.3639 0.1271 0.2984 0.2870 0.2672 0.2672 0.2529 0.2362 0.2264 0.1956 0.1851 0.1901 0.1886 0.1724 0.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1263.56014658 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403316.63412901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23781870 PAW double counting = 61589.97542740 -59966.87916578 entropy T*S EENTRO = 0.02229403 eigenvalues EBANDS = -2082.46002378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.33800637 eV energy without entropy = -412.36030040 energy(sigma->0) = -412.34543771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16566 total energy-change (2. order) : 0.1681746E+01 (-0.4421192E-01) number of electron 674.0000011 magnetization 6.4722091 augmentation part 199.6017413 magnetization 4.9001895 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.868031 electrons x Angstroem Tr[quadrupol] -14426.884622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022043 eV added-field ion interaction -87.577042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70645E+00 rms(broyden)= 0.70645E+00 rms(prec ) = 0.76768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 15.1221 3.4617 3.4617 2.1185 1.3942 1.3942 1.2109 1.2109 0.9071 0.9071 0.7093 0.7093 0.7091 0.7091 0.6907 0.6907 0.4620 0.4620 0.5729 0.5284 0.5284 0.3709 0.3709 0.3653 0.1271 0.2984 0.2984 0.2757 0.2757 0.2554 0.2484 0.2351 0.2265 0.1955 0.1851 0.1893 0.1893 0.1730 0.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1266.05318560 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403304.30286290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11247726 PAW double counting = 61611.53449900 -59988.52227479 entropy T*S EENTRO = 0.02192331 eigenvalues EBANDS = -2096.39283349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65626054 eV energy without entropy = -410.67818384 energy(sigma->0) = -410.66356831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16477 total energy-change (2. order) : 0.9566710E+00 (-0.1389770E-01) number of electron 674.0000011 magnetization 5.9190548 augmentation part 199.6269350 magnetization 4.3832474 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.800555 electrons x Angstroem Tr[quadrupol] -14426.518011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018749 eV added-field ion interaction -80.769258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65829E+00 rms(broyden)= 0.65829E+00 rms(prec ) = 0.71547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 15.6913 3.5358 3.5358 2.0797 1.4664 1.4664 1.4194 1.4194 0.8891 0.8891 0.7682 0.7682 0.7086 0.7086 0.6910 0.6910 0.6650 0.4601 0.4601 0.4798 0.4798 0.3708 0.3708 0.4085 0.4085 0.3731 0.1271 0.3102 0.2972 0.2618 0.2520 0.2359 0.2266 0.1851 0.1954 0.1878 0.1911 0.1911 0.1726 0.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1272.86426335 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403283.39069668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50917175 PAW double counting = 61644.87296686 -60021.99361041 entropy T*S EENTRO = 0.01939099 eigenvalues EBANDS = -2123.42070083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69958950 eV energy without entropy = -409.71898048 energy(sigma->0) = -409.70605316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16976 total energy-change (2. order) :-0.4130146E+00 (-0.1485480E-01) number of electron 674.0000011 magnetization 4.9123911 augmentation part 199.6534446 magnetization 3.4475510 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.655880 electrons x Angstroem Tr[quadrupol] -14425.589265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012585 eV added-field ion interaction -66.172810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56724E+00 rms(broyden)= 0.56723E+00 rms(prec ) = 0.62661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 17.4393 3.7065 3.7065 1.9941 1.6404 1.6404 1.4824 1.4824 1.0872 1.0872 0.8528 0.8528 0.7055 0.7055 0.6777 0.6777 0.4593 0.4593 0.5663 0.4840 0.4840 0.5084 0.5084 0.3709 0.3709 0.3683 0.3247 0.2992 0.2992 0.1271 0.2559 0.2484 0.2357 0.2264 0.1956 0.1851 0.1899 0.1887 0.1729 0.1789 0.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.46687620 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403242.13153062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88446218 PAW double counting = 61691.46366264 -60068.67053180 entropy T*S EENTRO = 0.01933086 eigenvalues EBANDS = -2178.98449902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11260407 eV energy without entropy = -410.13193493 energy(sigma->0) = -410.11904769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17605 total energy-change (2. order) : 0.1982031E+01 (-0.4838189E-01) number of electron 674.0000011 magnetization 5.0076668 augmentation part 199.7601012 magnetization 3.6911745 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.459393 electrons x Angstroem Tr[quadrupol] -14424.196979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006174 eV added-field ion interaction -43.607582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57374E+00 rms(broyden)= 0.57373E+00 rms(prec ) = 0.62516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 17.3224 3.8705 3.8705 1.9548 1.6458 1.6458 1.5009 1.5009 1.2735 1.2735 0.8014 0.8014 0.7043 0.7043 0.7130 0.7130 0.4594 0.4594 0.5877 0.5106 0.5106 0.5317 0.5317 0.3709 0.3709 0.3619 0.3422 0.3422 0.1271 0.2978 0.2978 0.2553 0.2472 0.2358 0.2265 0.1105 0.1955 0.1851 0.1895 0.1891 0.1728 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.03851453 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403170.60305761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.55650936 PAW double counting = 61750.51306378 -60128.03157107 entropy T*S EENTRO = 0.01644866 eigenvalues EBANDS = -2271.46010600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.13057287 eV energy without entropy = -408.14702152 energy(sigma->0) = -408.13605575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16865 total energy-change (2. order) : 0.7272275E+00 (-0.7655976E-02) number of electron 674.0000011 magnetization 4.6925508 augmentation part 199.8077041 magnetization 3.3735529 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.337038 electrons x Angstroem Tr[quadrupol] -14423.275553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003323 eV added-field ion interaction -28.976354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56737E+00 rms(broyden)= 0.56737E+00 rms(prec ) = 0.60899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 18.1499 3.8385 3.8385 1.9904 1.6569 1.6569 1.7213 1.7213 1.3833 1.3833 0.7923 0.7923 0.7069 0.7069 0.7719 0.7719 0.4594 0.4594 0.6433 0.5501 0.5501 0.5043 0.5043 0.3709 0.3709 0.3973 0.3973 0.3761 0.1271 0.3082 0.2926 0.2926 0.2552 0.2472 0.2359 0.2265 0.1956 0.1851 0.1897 0.1890 0.1729 0.1764 0.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.67259370 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403127.30884023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71309034 PAW double counting = 61772.05411442 -60149.72464095 entropy T*S EENTRO = 0.01864034 eigenvalues EBANDS = -2328.66792843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.40334532 eV energy without entropy = -407.42198566 energy(sigma->0) = -407.40955876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17368 total energy-change (2. order) :-0.1504859E+01 (-0.1827198E-01) number of electron 674.0000011 magnetization 3.7548196 augmentation part 200.2518799 magnetization 3.2332123 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.118919 electrons x Angstroem Tr[quadrupol] -14421.285214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -9.159476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84399E+00 rms(broyden)= 0.84226E+00 rms(prec ) = 0.85812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 19.0588 3.7467 3.7467 2.0615 1.6431 1.6431 1.7157 1.7157 1.3767 1.3767 0.7862 0.7862 0.8045 0.8045 0.7078 0.7078 0.4595 0.4595 0.6255 0.5443 0.5443 0.5023 0.5023 0.3709 0.3709 0.3914 0.3914 0.3794 0.1271 0.3089 0.2941 0.2941 0.2553 0.2469 0.2359 0.2264 0.0936 0.1105 0.1956 0.1851 0.1897 0.1889 0.1729 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.49238082 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403053.72091211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54842218 PAW double counting = 61786.82914678 -60164.58098201 entropy T*S EENTRO = 0.00411732 eigenvalues EBANDS = -2422.32000248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.90820401 eV energy without entropy = -408.91232133 energy(sigma->0) = -408.90957645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15137 total energy-change (2. order) :-0.1204591E+01 (-0.1942531E-01) number of electron 674.0000011 magnetization 8.9382984 augmentation part 200.2530648 magnetization 8.6310375 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.130427 electrons x Angstroem Tr[quadrupol] -14421.533815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction -9.267569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81235E+00 rms(broyden)= 0.81227E+00 rms(prec ) = 0.83458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 12.4409 3.2709 3.2709 2.1136 1.7283 1.7283 1.6278 1.1575 0.6009 0.6009 0.8060 0.8060 0.6525 0.6525 0.7112 0.2416 0.2416 0.5190 0.5190 0.5425 0.5425 0.4499 0.4499 0.3755 0.3755 0.3687 0.1083 0.1231 0.3197 0.2968 0.2968 0.2461 0.2371 0.2301 0.1952 0.1903 0.1865 0.1865 0.1753 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.38420444 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403055.75069394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80841352 PAW double counting = 61770.55628989 -60148.25942893 entropy T*S EENTRO = 0.00355395 eigenvalues EBANDS = -2420.69475945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11279503 eV energy without entropy = -410.11634899 energy(sigma->0) = -410.11397968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17830 total energy-change (2. order) : 0.2043035E+01 (-0.4174944E-01) number of electron 674.0000011 magnetization 8.5731415 augmentation part 200.4154609 magnetization 6.9705641 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.069747 electrons x Angstroem Tr[quadrupol] -14419.318710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 4.539728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93694E+00 rms(broyden)= 0.93684E+00 rms(prec ) = 0.95097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 12.4345 3.3736 3.3736 2.0796 1.7429 1.7429 1.6349 1.1511 0.8152 0.8152 0.5157 0.5157 0.6513 0.6513 0.7275 0.3033 0.3033 0.5168 0.5168 0.5438 0.5438 0.0079 0.4513 0.4513 0.3761 0.3761 0.3661 0.1094 0.1242 0.3196 0.2970 0.2970 0.2467 0.2371 0.2301 0.1952 0.1903 0.1865 0.1865 0.1749 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.19185638 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403006.84054182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15220861 PAW double counting = 61872.24137505 -60250.71859308 entropy T*S EENTRO = 0.00857851 eigenvalues EBANDS = -2481.94426962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.06976048 eV energy without entropy = -408.07833898 energy(sigma->0) = -408.07261998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.6781846E-01 (-0.7665521E-03) number of electron 674.0000011 magnetization 6.6222465 augmentation part 200.3472973 magnetization 5.2659706 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.057990 electrons x Angstroem Tr[quadrupol] -14419.373964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 3.601453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87224E+00 rms(broyden)= 0.87222E+00 rms(prec ) = 0.88084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0051 14.4805 3.0589 3.0589 2.1434 2.1434 1.6673 1.6673 1.0231 0.6033 0.6033 0.8229 0.8229 0.6257 0.6257 0.7366 0.3903 0.3903 0.5486 0.5486 0.5080 0.5080 0.4537 0.4537 0.3796 0.3796 0.3729 0.1100 0.1100 0.1107 0.3192 0.2977 0.2977 0.1325 0.2466 0.2375 0.2307 0.1739 0.1739 0.1951 0.1863 0.1863 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.25362591 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403007.41584515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12086933 PAW double counting = 61866.21805440 -60244.70710746 entropy T*S EENTRO = 0.01001399 eigenvalues EBANDS = -2480.45681545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.13757894 eV energy without entropy = -408.14759293 energy(sigma->0) = -408.14091694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16074 total energy-change (2. order) :-0.1933440E+01 (-0.3691049E-01) number of electron 674.0000011 magnetization 4.9276145 augmentation part 200.3264702 magnetization 3.9980835 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.074702 electrons x Angstroem Tr[quadrupol] -14419.208270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 4.416464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78604E+00 rms(broyden)= 0.78602E+00 rms(prec ) = 0.79317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 16.1983 2.7500 2.7500 2.2868 2.2868 1.5557 1.5557 0.9493 0.9493 1.1116 0.7311 0.7311 0.7542 0.7542 0.4069 0.4069 0.6899 0.5324 0.5324 0.4707 0.4707 0.4615 0.4615 0.3280 0.3280 0.3860 0.3860 0.0847 0.1103 0.1221 0.3363 0.3132 0.2922 0.2735 0.2457 0.2368 0.2300 0.1953 0.1901 0.1881 0.1859 0.1756 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.06857173 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402996.14806347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84533431 PAW double counting = 61855.10626008 -60233.68811982 entropy T*S EENTRO = 0.00634347 eigenvalues EBANDS = -2493.10097059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07101882 eV energy without entropy = -410.07736229 energy(sigma->0) = -410.07313331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15893 total energy-change (2. order) :-0.6438864E+00 (-0.7910286E-02) number of electron 674.0000011 magnetization 3.0147995 augmentation part 200.3296641 magnetization 2.4365749 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.073443 electrons x Angstroem Tr[quadrupol] -14419.097379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 4.122926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74278E+00 rms(broyden)= 0.74278E+00 rms(prec ) = 0.75006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1083 18.6959 2.7090 2.7090 2.9329 1.8644 1.8644 1.8693 1.1013 1.1013 1.1556 0.8400 0.8400 0.7271 0.7271 0.3291 0.3291 0.6124 0.6124 0.4233 0.4233 0.5501 0.5501 0.4214 0.4214 0.4837 0.4310 0.0849 0.3646 0.3646 0.1109 0.1248 0.3237 0.2955 0.2955 0.2523 0.2421 0.2421 0.2316 0.1741 0.1741 0.1951 0.1867 0.1867 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77503859 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402988.03801058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35702783 PAW double counting = 61846.83851099 -60225.55844105 entropy T*S EENTRO = 0.00239089 eigenvalues EBANDS = -2500.93104742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71490524 eV energy without entropy = -410.71729614 energy(sigma->0) = -410.71570221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16393 total energy-change (2. order) :-0.8797461E+00 (-0.1761045E-01) number of electron 674.0000011 magnetization 2.0552319 augmentation part 200.3477150 magnetization 1.9047650 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.120478 electrons x Angstroem Tr[quadrupol] -14418.537991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction 6.763303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70925E+00 rms(broyden)= 0.70924E+00 rms(prec ) = 0.72147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 11.8402 2.0585 2.0585 1.9479 1.9479 2.0651 2.0651 1.2652 0.9344 0.9344 0.8019 0.7314 0.7314 0.7094 0.2738 0.2738 0.5206 0.5206 0.4774 0.4510 0.3994 0.3994 0.0905 0.1322 0.1322 0.3048 0.3048 0.3387 0.3387 0.3366 0.2973 0.2973 0.2104 0.1727 0.1761 0.1905 0.1905 0.1954 0.2346 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.41514884 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402966.08127589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81316340 PAW double counting = 61838.48571015 -60217.36511208 entropy T*S EENTRO = 0.00102164 eigenvalues EBANDS = -2525.70293290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59465135 eV energy without entropy = -411.59567299 energy(sigma->0) = -411.59499189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17377 total energy-change (2. order) :-0.5846903E+00 (-0.4155868E-01) number of electron 674.0000011 magnetization 1.3687911 augmentation part 200.3028623 magnetization 1.4705356 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.068857 electrons x Angstroem Tr[quadrupol] -14418.758670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 3.865483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66021E+00 rms(broyden)= 0.66019E+00 rms(prec ) = 0.66795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9838 14.2652 1.9624 1.9624 2.0794 2.0794 1.9327 1.9327 1.2332 0.9421 0.9421 0.8028 0.8028 0.8169 0.7110 0.2941 0.2941 0.5324 0.5324 0.4807 0.4807 0.4030 0.4030 0.0918 0.1286 0.1286 0.3230 0.3230 0.3450 0.3359 0.3359 0.2943 0.2943 0.2511 0.2500 0.2285 0.1730 0.1755 0.1949 0.1949 0.1913 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.51761552 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402978.80483516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58022911 PAW double counting = 61827.38459451 -60206.39628632 entropy T*S EENTRO = 0.00311644 eigenvalues EBANDS = -2510.30340127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.17934166 eV energy without entropy = -412.18245810 energy(sigma->0) = -412.18038048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16605 total energy-change (2. order) :-0.8185477E+00 (-0.1804163E-01) number of electron 674.0000011 magnetization 1.0295186 augmentation part 200.3516382 magnetization 1.2952866 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.140852 electrons x Angstroem Tr[quadrupol] -14417.861081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000580 eV added-field ion interaction 7.486827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63965E+00 rms(broyden)= 0.63965E+00 rms(prec ) = 0.64788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 15.5550 1.8974 1.8974 2.2009 1.9262 1.7206 1.7206 1.1772 1.1772 1.0664 1.0664 0.8463 0.8463 0.7228 0.5647 0.5647 0.2450 0.2450 0.4716 0.4716 0.4850 0.4034 0.4034 0.3525 0.3525 0.0920 0.1262 0.1262 0.3383 0.3202 0.3174 0.2897 0.2551 0.2551 0.2407 0.2407 0.2035 0.1741 0.1732 0.1850 0.1910 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13851755 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402949.88180384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14794551 PAW double counting = 61812.39720494 -60191.38955228 entropy T*S EENTRO = 0.00385370 eigenvalues EBANDS = -2543.25368046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99788939 eV energy without entropy = -413.00174310 energy(sigma->0) = -412.99917396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15484 total energy-change (2. order) :-0.9999191E+00 (-0.6139998E-01) number of electron 674.0000011 magnetization 0.6571178 augmentation part 200.3554139 magnetization 1.0038381 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.192975 electrons x Angstroem Tr[quadrupol] -14417.096772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction 10.257369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61319E+00 rms(broyden)= 0.61318E+00 rms(prec ) = 0.62183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0173 16.3842 2.3111 1.8562 1.8562 1.7550 1.3412 1.3412 1.4218 1.4218 1.2819 1.2819 0.8453 0.8453 0.6772 0.6772 0.7238 0.2240 0.2240 0.5111 0.5111 0.5623 0.4878 0.3658 0.3658 0.3747 0.3747 0.0926 0.1259 0.1259 0.3413 0.3154 0.3154 0.2819 0.2819 0.1735 0.1735 0.1986 0.1911 0.1871 0.1871 0.2505 0.2382 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.90855076 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402930.04518927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73806063 PAW double counting = 61804.73780056 -60183.71369707 entropy T*S EENTRO = 0.00440021 eigenvalues EBANDS = -2566.46735986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99780853 eV energy without entropy = -414.00220874 energy(sigma->0) = -413.99927527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15527 total energy-change (2. order) :-0.8301848E+00 (-0.8418758E-01) number of electron 674.0000011 magnetization 0.6898814 augmentation part 200.3426246 magnetization 1.0945448 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.209912 electrons x Angstroem Tr[quadrupol] -14416.814144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001289 eV added-field ion interaction 11.157649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55547E+00 rms(broyden)= 0.55545E+00 rms(prec ) = 0.56448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 16.5294 1.8931 1.8931 2.3523 1.6122 1.6122 1.7307 1.7307 1.6992 1.0404 1.0404 0.8446 0.8446 0.7377 0.7377 0.7239 0.2471 0.2471 0.5164 0.5164 0.5596 0.4884 0.3807 0.3807 0.0914 0.1298 0.1298 0.3482 0.3482 0.3364 0.3364 0.3141 0.2944 0.2944 0.2758 0.2527 0.2380 0.2354 0.1982 0.1897 0.1897 0.1898 0.1732 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.80863071 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402925.35769727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46071906 PAW double counting = 61790.46302201 -60169.41406141 entropy T*S EENTRO = 0.00523818 eigenvalues EBANDS = -2572.63347014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82799337 eV energy without entropy = -414.83323156 energy(sigma->0) = -414.82973943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15566 total energy-change (2. order) :-0.4811912E+00 (-0.3472537E-01) number of electron 674.0000011 magnetization 0.7746396 augmentation part 200.3312366 magnetization 1.1609683 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.204042 electrons x Angstroem Tr[quadrupol] -14416.732450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001218 eV added-field ion interaction 10.845594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49327E+00 rms(broyden)= 0.49326E+00 rms(prec ) = 0.50175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8417 8.6672 3.0247 1.8445 1.8445 1.3938 1.3938 1.5302 1.5302 1.0140 1.0140 0.6531 0.6531 0.7184 0.7184 0.2813 0.2813 0.5564 0.5564 0.4494 0.4494 0.4476 0.4476 0.3973 0.0937 0.3736 0.1298 0.1298 0.3341 0.2648 0.2648 0.2874 0.1730 0.1780 0.1941 0.1888 0.1888 0.2711 0.2569 0.2320 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.49664714 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402926.91863320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22823959 PAW double counting = 61773.19032252 -60152.09664294 entropy T*S EENTRO = 0.00462107 eigenvalues EBANDS = -2571.05336427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30918460 eV energy without entropy = -415.31380567 energy(sigma->0) = -415.31072495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15653 total energy-change (2. order) :-0.3936762E+00 (-0.1668853E-01) number of electron 674.0000011 magnetization 0.3642854 augmentation part 200.3402825 magnetization 0.7208610 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.244434 electrons x Angstroem Tr[quadrupol] -14416.167257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001748 eV added-field ion interaction 12.992627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48231E+00 rms(broyden)= 0.48231E+00 rms(prec ) = 0.49137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8477 9.1234 3.1121 1.8481 1.8481 1.4682 1.4682 1.4938 1.4938 1.0180 1.0180 0.3928 0.3928 0.5678 0.5678 0.7273 0.7273 0.5539 0.5539 0.4608 0.4608 0.4532 0.4532 0.4201 0.4201 0.3667 0.0914 0.1138 0.3212 0.2926 0.1734 0.1734 0.2724 0.2610 0.2486 0.2486 0.2310 0.1976 0.1881 0.1881 0.1720 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.64314965 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402913.60167719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99817701 PAW double counting = 61768.62470554 -60147.47365871 entropy T*S EENTRO = 0.00329465 eigenvalues EBANDS = -2586.73647722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70286079 eV energy without entropy = -415.70615543 energy(sigma->0) = -415.70395900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14414 total energy-change (2. order) :-0.1653550E+00 (-0.5319020E-02) number of electron 674.0000011 magnetization -0.3392785 augmentation part 200.3437267 magnetization 0.0826124 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.260137 electrons x Angstroem Tr[quadrupol] -14415.955412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001980 eV added-field ion interaction 13.827286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45110E+00 rms(broyden)= 0.45110E+00 rms(prec ) = 0.46100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8580 9.9847 3.0547 1.9248 1.9248 1.2667 1.2667 1.4316 1.4316 0.6953 0.6953 1.0395 1.0395 0.7354 0.7354 0.5551 0.5551 0.4269 0.4269 0.5204 0.5204 0.4496 0.4496 0.4545 0.4545 0.0922 0.3650 0.1192 0.1471 0.3211 0.2269 0.2269 0.1737 0.1762 0.1899 0.1899 0.1986 0.2921 0.2384 0.2384 0.2720 0.2720 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.47757737 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402907.65832534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93114480 PAW double counting = 61764.32660992 -60143.19964309 entropy T*S EENTRO = 0.00424423 eigenvalues EBANDS = -2593.58944913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86821575 eV energy without entropy = -415.87245998 energy(sigma->0) = -415.86963049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15633 total energy-change (2. order) :-0.2870612E+00 (-0.8834246E-02) number of electron 674.0000011 magnetization -0.4098452 augmentation part 200.3565783 magnetization 0.1187931 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.323497 electrons x Angstroem Tr[quadrupol] -14415.079317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003062 eV added-field ion interaction 17.195114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38973E+00 rms(broyden)= 0.38973E+00 rms(prec ) = 0.40267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8760 10.0791 2.8948 2.0676 2.0676 1.6451 1.6451 1.3471 1.3471 0.8685 0.8685 1.0252 0.8779 0.7448 0.7448 0.7345 0.7345 0.5619 0.5619 0.2898 0.2898 0.4740 0.4740 0.4416 0.4416 0.0937 0.3649 0.3649 0.1304 0.1304 0.3163 0.3163 0.2065 0.1736 0.1762 0.1811 0.1903 0.1903 0.2394 0.2832 0.2832 0.2855 0.2612 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.84432357 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402885.90759988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80979124 PAW double counting = 61758.34490164 -60137.23195615 entropy T*S EENTRO = 0.00507135 eigenvalues EBANDS = -2618.85943424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15527698 eV energy without entropy = -416.16034834 energy(sigma->0) = -416.15696744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16749 total energy-change (2. order) :-0.3764373E+00 (-0.2284264E-01) number of electron 674.0000011 magnetization -0.9039123 augmentation part 200.3744758 magnetization -0.4335533 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.464972 electrons x Angstroem Tr[quadrupol] -14413.490850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006325 eV added-field ion interaction 27.489659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32382E+00 rms(broyden)= 0.32381E+00 rms(prec ) = 0.34441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 10.2721 2.5647 2.3286 2.3286 1.7495 1.7495 1.3177 1.3177 0.8568 0.8568 1.0202 1.0202 0.7317 0.7317 0.7399 0.7399 0.5631 0.5631 0.3178 0.3178 0.4593 0.4593 0.4756 0.4756 0.3999 0.3999 0.0930 0.3664 0.1309 0.1309 0.3131 0.2928 0.2819 0.2471 0.2471 0.2607 0.2507 0.2380 0.2057 0.1730 0.1780 0.1829 0.1899 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.13560534 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402847.07692203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67453515 PAW double counting = 61750.04604890 -60128.87391020 entropy T*S EENTRO = 0.00378303 eigenvalues EBANDS = -2668.28048000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53171432 eV energy without entropy = -416.53549735 energy(sigma->0) = -416.53297533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15033 total energy-change (2. order) :-0.1229586E+00 (-0.3775295E-02) number of electron 674.0000011 magnetization 0.7295570 augmentation part 200.4093367 magnetization 1.2841343 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.538695 electrons x Angstroem Tr[quadrupol] -14412.645271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008490 eV added-field ion interaction 33.455494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33135E+00 rms(broyden)= 0.33134E+00 rms(prec ) = 0.35609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 8.6421 2.1618 2.0549 2.0549 1.3697 1.3697 1.1314 1.1314 1.2701 1.2701 0.5453 0.5453 0.7937 0.7048 0.5883 0.5883 0.5124 0.5124 0.5308 0.5308 0.3527 0.3527 0.3783 0.3783 0.3611 0.0833 0.1223 0.1223 0.3177 0.2958 0.1721 0.1758 0.1758 0.1883 0.2074 0.2261 0.2261 0.2674 0.2511 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.09927543 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402821.21108961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65443999 PAW double counting = 61746.70964747 -60125.55625158 entropy T*S EENTRO = 0.00429143 eigenvalues EBANDS = -2700.19461152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65467291 eV energy without entropy = -416.65896433 energy(sigma->0) = -416.65610338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15118 total energy-change (2. order) : 0.3560092E-02 (-0.1889916E-02) number of electron 674.0000011 magnetization 0.4301459 augmentation part 200.3958102 magnetization 0.6178700 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.591003 electrons x Angstroem Tr[quadrupol] -14412.002313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010218 eV added-field ion interaction 34.940693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27804E+00 rms(broyden)= 0.27803E+00 rms(prec ) = 0.30783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 8.5832 2.2026 2.0251 2.0251 1.4442 1.4442 1.2938 1.2938 1.1413 1.1413 0.5755 0.5755 0.7939 0.7045 0.5715 0.5715 0.5475 0.5475 0.5111 0.5111 0.3305 0.3305 0.3699 0.3699 0.0828 0.1201 0.1201 0.3444 0.3289 0.3289 0.2928 0.2567 0.2567 0.2638 0.2570 0.2305 0.1998 0.1726 0.1804 0.1820 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.58274602 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402811.41319840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76766278 PAW double counting = 61774.15178550 -60152.92773396 entropy T*S EENTRO = 0.00032045 eigenvalues EBANDS = -2711.65232070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65111282 eV energy without entropy = -416.65143326 energy(sigma->0) = -416.65121963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.8043080E-02 (-0.5009092E-03) number of electron 674.0000011 magnetization -0.1089578 augmentation part 200.3890057 magnetization 0.1453274 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.572464 electrons x Angstroem Tr[quadrupol] -14412.248459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009587 eV added-field ion interaction 33.844656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26051E+00 rms(broyden)= 0.26051E+00 rms(prec ) = 0.29161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 8.3256 1.7305 1.7305 2.1722 1.9672 1.9672 1.5135 1.1675 1.1675 1.3001 0.5917 0.5917 0.8296 0.3086 0.3086 0.4885 0.4885 0.6119 0.6119 0.6439 0.5943 0.5943 0.4794 0.4794 0.0827 0.1245 0.1245 0.3574 0.3574 0.3231 0.1727 0.1744 0.1870 0.1891 0.1997 0.2143 0.2932 0.2932 0.2610 0.2610 0.2633 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.48733954 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402815.92778050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72436023 PAW double counting = 61774.81578467 -60153.60252764 entropy T*S EENTRO = 0.00080285 eigenvalues EBANDS = -2705.99676053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65915590 eV energy without entropy = -416.65995874 energy(sigma->0) = -416.65942351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12348 total energy-change (2. order) :-0.2117968E-01 (-0.6199183E-03) number of electron 674.0000011 magnetization -0.4051118 augmentation part 200.3877055 magnetization -0.0522265 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.565324 electrons x Angstroem Tr[quadrupol] -14412.154223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009350 eV added-field ion interaction 33.422550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25245E+00 rms(broyden)= 0.25245E+00 rms(prec ) = 0.28358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8277 8.2694 1.7938 1.7938 2.1822 1.9810 1.9810 1.6141 1.2671 1.2671 1.1600 0.6317 0.6317 0.8682 0.2983 0.2983 0.6882 0.6882 0.6544 0.4895 0.4895 0.5667 0.5667 0.4833 0.4833 0.0824 0.1249 0.1249 0.3882 0.3491 0.3491 0.2099 0.1725 0.1753 0.1793 0.1889 0.1889 0.3123 0.2535 0.2535 0.2556 0.2556 0.2948 0.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.06547079 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402811.85145819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64203948 PAW double counting = 61769.49417133 -60148.27229745 entropy T*S EENTRO = 0.00184607 eigenvalues EBANDS = -2709.59973309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68033557 eV energy without entropy = -416.68218164 energy(sigma->0) = -416.68095093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13315 total energy-change (2. order) :-0.1849418E-01 (-0.1427906E-02) number of electron 674.0000011 magnetization -1.0024011 augmentation part 200.3960204 magnetization -0.6126274 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.582757 electrons x Angstroem Tr[quadrupol] -14411.833795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009935 eV added-field ion interaction 34.453219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25586E+00 rms(broyden)= 0.25586E+00 rms(prec ) = 0.28944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8218 8.2104 2.1745 2.1745 2.2196 1.7081 1.7081 1.5082 1.2643 1.2643 0.5826 0.5826 0.9474 0.8951 0.8951 0.3772 0.3772 0.7030 0.7030 0.5295 0.5295 0.4929 0.4929 0.5380 0.4618 0.4618 0.0829 0.1210 0.1210 0.3466 0.3466 0.3514 0.3170 0.1723 0.1762 0.1799 0.1799 0.2065 0.1902 0.2962 0.2400 0.2400 0.2600 0.2600 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.09555498 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402802.95979274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62242098 PAW double counting = 61768.40540301 -60147.16892340 entropy T*S EENTRO = 0.00213310 eigenvalues EBANDS = -2719.53525119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69882975 eV energy without entropy = -416.70096286 energy(sigma->0) = -416.69954079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13690 total energy-change (2. order) :-0.1706081E-01 (-0.1726177E-02) number of electron 674.0000011 magnetization 0.4468862 augmentation part 200.4099518 magnetization 0.9465583 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.602234 electrons x Angstroem Tr[quadrupol] -14411.480448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010610 eV added-field ion interaction 35.604682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28349E+00 rms(broyden)= 0.28349E+00 rms(prec ) = 0.31810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8172 9.2020 2.1699 1.3978 1.3978 1.3837 1.2411 1.2411 1.2178 1.2178 0.5365 0.5365 0.9121 0.8012 0.8012 0.8493 0.6720 0.6720 0.4255 0.4255 0.5248 0.5248 0.4677 0.0869 0.0869 0.3466 0.3466 0.3236 0.3236 0.1487 0.1487 0.3014 0.2724 0.2523 0.2523 0.2550 0.2014 0.2014 0.1766 0.1754 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.24634238 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402791.96057699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60795862 PAW double counting = 61768.97433597 -60147.75332470 entropy T*S EENTRO = 0.00318136 eigenvalues EBANDS = -2731.67343269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71589056 eV energy without entropy = -416.71907192 energy(sigma->0) = -416.71695102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15227 total energy-change (2. order) :-0.1119418E+00 (-0.1981010E-02) number of electron 674.0000011 magnetization -0.3135657 augmentation part 200.3967717 magnetization -0.1462503 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.617142 electrons x Angstroem Tr[quadrupol] -14411.186003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011142 eV added-field ion interaction 38.327417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28932E+00 rms(broyden)= 0.28932E+00 rms(prec ) = 0.31631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 9.7338 2.2562 1.8710 1.8710 1.3679 1.3679 1.3361 1.0890 1.0890 0.9906 0.8136 0.8136 0.5065 0.5065 0.7959 0.5712 0.5712 0.5661 0.5661 0.4301 0.4301 0.4668 0.1008 0.1008 0.3319 0.3319 0.3490 0.3490 0.1394 0.3131 0.2666 0.2666 0.2665 0.2414 0.2414 0.2311 0.2109 0.1753 0.1753 0.1754 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.96854578 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402788.49961603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44450972 PAW double counting = 61762.02504956 -60140.66306864 entropy T*S EENTRO = 0.00005935 eigenvalues EBANDS = -2737.94293759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82783236 eV energy without entropy = -416.82789171 energy(sigma->0) = -416.82785215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13568 total energy-change (2. order) : 0.3395835E-02 (-0.1435770E-02) number of electron 674.0000011 magnetization -0.4650866 augmentation part 200.3788007 magnetization -0.1755566 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.544890 electrons x Angstroem Tr[quadrupol] -14411.798111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008686 eV added-field ion interaction 33.840197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24869E+00 rms(broyden)= 0.24868E+00 rms(prec ) = 0.27436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 9.7833 2.2841 1.9193 1.9193 1.5006 1.5006 1.2325 1.0454 1.0454 1.0995 0.8324 0.8324 0.4464 0.4464 0.7969 0.5929 0.5929 0.4558 0.4558 0.5354 0.5354 0.5011 0.4312 0.1130 0.1130 0.1338 0.3450 0.3318 0.3318 0.2679 0.2679 0.3129 0.2782 0.2536 0.2536 0.2490 0.2268 0.1982 0.1778 0.1778 0.1754 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.48378204 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402801.47570110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30615162 PAW double counting = 61757.15022606 -60135.80250416 entropy T*S EENTRO = 0.00127334 eigenvalues EBANDS = -2720.32728982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82443653 eV energy without entropy = -416.82570987 energy(sigma->0) = -416.82486098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11773 total energy-change (2. order) : 0.1447231E-01 (-0.2883569E-03) number of electron 674.0000011 magnetization -0.3065306 augmentation part 200.3692818 magnetization -0.0118507 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.510793 electrons x Angstroem Tr[quadrupol] -14412.060538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007633 eV added-field ion interaction 31.722638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24044E+00 rms(broyden)= 0.24044E+00 rms(prec ) = 0.26388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8576 9.6566 2.3698 2.0988 2.0988 1.6612 1.6612 0.9952 0.9952 1.1546 1.1546 1.0189 1.0189 0.4868 0.4868 0.7552 0.7552 0.5594 0.5594 0.6132 0.6132 0.4723 0.4723 0.4464 0.4464 0.1028 0.1028 0.3446 0.3309 0.3309 0.1453 0.1696 0.1696 0.1754 0.1763 0.2010 0.2010 0.3105 0.2840 0.2840 0.2518 0.2518 0.2570 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.36727615 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402808.76117835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27140075 PAW double counting = 61754.14792153 -60132.80290060 entropy T*S EENTRO = 0.00138350 eigenvalues EBANDS = -2710.87349268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80996421 eV energy without entropy = -416.81134771 energy(sigma->0) = -416.81042538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13779 total energy-change (2. order) : 0.9296254E-02 (-0.1227863E-02) number of electron 674.0000011 magnetization -0.1918286 augmentation part 200.3444717 magnetization 0.0355741 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.442652 electrons x Angstroem Tr[quadrupol] -14412.575375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005732 eV added-field ion interaction 27.490770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20308E+00 rms(broyden)= 0.20308E+00 rms(prec ) = 0.22407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 10.1867 2.5897 2.4852 2.4852 1.5983 1.5983 1.2562 1.2562 1.0606 1.0606 0.9570 0.9206 0.8635 0.8635 0.5266 0.5266 0.6227 0.6227 0.5845 0.5845 0.4575 0.4575 0.4839 0.4456 0.1056 0.1056 0.3682 0.3236 0.3236 0.3295 0.1411 0.1730 0.1730 0.1754 0.1764 0.2006 0.2006 0.3044 0.2840 0.2840 0.2497 0.2497 0.2577 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.13730898 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402824.26754289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20961177 PAW double counting = 61755.59265634 -60134.25090964 entropy T*S EENTRO = 0.00101408 eigenvalues EBANDS = -2691.06243210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80066796 eV energy without entropy = -416.80168204 energy(sigma->0) = -416.80100599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14487 total energy-change (2. order) : 0.2338024E-01 (-0.1424153E-02) number of electron 674.0000011 magnetization 0.1612989 augmentation part 200.3220460 magnetization 0.3430573 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.365660 electrons x Angstroem Tr[quadrupol] -14413.198458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003912 eV added-field ion interaction 23.800193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17307E+00 rms(broyden)= 0.17307E+00 rms(prec ) = 0.19191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 4.3391 2.2760 2.2760 1.8648 1.8648 1.2691 0.9592 0.9592 1.1269 0.9780 0.8632 0.8632 0.6274 0.6274 0.8085 0.8085 0.6696 0.6696 0.5618 0.4600 0.3610 0.3610 0.0970 0.0970 0.3732 0.3354 0.3354 0.2964 0.2964 0.2946 0.2614 0.2491 0.2491 0.2457 0.2041 0.1599 0.1599 0.1732 0.1732 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.44855258 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402841.84204245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14578501 PAW double counting = 61752.12025506 -60130.80021606 entropy T*S EENTRO = 0.00080945 eigenvalues EBANDS = -2669.69005681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77728772 eV energy without entropy = -416.77809717 energy(sigma->0) = -416.77755754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16814 total energy-change (2. order) : 0.7030866E-02 (-0.1198023E-01) number of electron 674.0000011 magnetization 0.2375042 augmentation part 200.2736845 magnetization 0.3660909 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.181980 electrons x Angstroem Tr[quadrupol] -14415.033191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000969 eV added-field ion interaction 12.387749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11447E+00 rms(broyden)= 0.11446E+00 rms(prec ) = 0.12920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7404 4.2286 2.2458 2.2458 1.9640 1.9640 0.9926 0.9926 1.2600 1.1212 1.0112 0.8737 0.8737 0.6325 0.6325 0.8393 0.8393 0.6450 0.6450 0.5660 0.4743 0.4743 0.0961 0.0961 0.3337 0.3337 0.3710 0.2537 0.2537 0.3208 0.3208 0.2847 0.2847 0.1818 0.1818 0.2683 0.2559 0.2509 0.2312 0.1718 0.1718 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.03905148 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402893.97617223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00333895 PAW double counting = 61740.06014376 -60118.76304997 entropy T*S EENTRO = 0.00051636 eigenvalues EBANDS = -2605.97371069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77025686 eV energy without entropy = -416.77077321 energy(sigma->0) = -416.77042898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12048 total energy-change (2. order) : 0.1169198E-01 (-0.2692360E-03) number of electron 674.0000011 magnetization 0.3737927 augmentation part 200.2673533 magnetization 0.4842548 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.159618 electrons x Angstroem Tr[quadrupol] -14415.188629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000745 eV added-field ion interaction 11.341759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11196E+00 rms(broyden)= 0.11196E+00 rms(prec ) = 0.12575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 3.8849 2.2187 2.2187 2.1971 2.1971 1.4579 1.0967 1.0967 1.1080 1.1080 0.9635 0.6348 0.6348 0.8493 0.8493 0.7332 0.6742 0.6742 0.6305 0.5382 0.4805 0.3725 0.3725 0.0983 0.0983 0.3588 0.3345 0.3345 0.2873 0.2873 0.1639 0.1639 0.1734 0.1734 0.1746 0.1962 0.2880 0.2674 0.2674 0.2478 0.2527 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.99328418 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402899.09354483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98439691 PAW double counting = 61736.70117746 -60115.39180862 entropy T*S EENTRO = 0.00077045 eigenvalues EBANDS = -2599.79246592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75856488 eV energy without entropy = -416.75933533 energy(sigma->0) = -416.75882170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13337 total energy-change (2. order) :-0.7028399E-02 (-0.5742858E-03) number of electron 674.0000011 magnetization 0.4321994 augmentation part 200.2547859 magnetization 0.4918115 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.103906 electrons x Angstroem Tr[quadrupol] -14415.509792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 7.383094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10390E+00 rms(broyden)= 0.10390E+00 rms(prec ) = 0.11563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7523 3.2510 3.2510 2.1574 2.1574 2.2385 1.6245 0.9888 0.9888 1.1212 1.1212 0.9159 0.9159 0.9690 0.6244 0.6244 0.7355 0.7355 0.7240 0.6728 0.5595 0.4955 0.4179 0.4179 0.0976 0.0976 0.3798 0.2914 0.2914 0.3170 0.3170 0.1702 0.1702 0.1946 0.1946 0.1716 0.1716 0.1729 0.2882 0.2882 0.2550 0.2550 0.2602 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03504934 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402910.56196625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91993151 PAW double counting = 61732.89241877 -60111.56831125 entropy T*S EENTRO = 0.00053599 eigenvalues EBANDS = -2584.32287688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76559328 eV energy without entropy = -416.76612927 energy(sigma->0) = -416.76577194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12970 total energy-change (2. order) :-0.1238492E-01 (-0.4441857E-03) number of electron 674.0000011 magnetization 0.4614299 augmentation part 200.2433173 magnetization 0.4900526 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.052144 electrons x Angstroem Tr[quadrupol] -14415.880818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 3.860695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93498E-01 rms(broyden)= 0.93496E-01 rms(prec ) = 0.10318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7785 4.1609 4.1609 2.0770 2.0770 1.7827 1.7827 0.9593 0.9593 1.1141 1.1141 0.9510 0.9510 0.9651 0.6509 0.6509 0.7730 0.7730 0.7695 0.6143 0.6143 0.5392 0.4431 0.4083 0.4083 0.0963 0.0963 0.2914 0.2914 0.3415 0.3160 0.3160 0.1568 0.1867 0.1867 0.1719 0.1719 0.1751 0.2100 0.2100 0.2888 0.2508 0.2565 0.2692 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.51288659 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402922.07053818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86306320 PAW double counting = 61731.63486579 -60110.30457172 entropy T*S EENTRO = 0.00062205 eigenvalues EBANDS = -2569.25393142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77797820 eV energy without entropy = -416.77860025 energy(sigma->0) = -416.77818555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13394 total energy-change (2. order) :-0.1343746E-01 (-0.5326808E-03) number of electron 674.0000011 magnetization 0.4400023 augmentation part 200.2316553 magnetization 0.4434960 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.007554 electrons x Angstroem Tr[quadrupol] -14416.237803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.581826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82196E-01 rms(broyden)= 0.82194E-01 rms(prec ) = 0.90247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 4.9404 3.4991 1.8354 1.6254 1.6254 1.1061 1.1061 1.2963 0.6629 0.6629 1.0306 0.8421 0.8421 0.9035 0.9035 0.6924 0.6924 0.5614 0.4451 0.4451 0.4358 0.0986 0.0986 0.3837 0.1241 0.3326 0.3326 0.1673 0.1722 0.1750 0.1934 0.2110 0.2110 0.2955 0.2955 0.2923 0.2589 0.2589 0.2781 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07044277 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402934.39191300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80360725 PAW double counting = 61730.13283919 -60108.80264562 entropy T*S EENTRO = 0.00076381 eigenvalues EBANDS = -2552.44413555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79141565 eV energy without entropy = -416.79217946 energy(sigma->0) = -416.79167026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14878 total energy-change (2. order) :-0.2558546E-01 (-0.1504403E-02) number of electron 674.0000011 magnetization 0.3604683 augmentation part 200.2118554 magnetization 0.3448994 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.113405 electrons x Angstroem Tr[quadrupol] -14416.886115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction -9.411502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73630E-01 rms(broyden)= 0.73625E-01 rms(prec ) = 0.78213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7836 5.6200 3.6105 1.7532 1.7532 1.4407 1.4407 1.1256 1.1256 1.1176 0.9514 0.9514 0.8441 0.8441 0.6501 0.6501 0.7107 0.7107 0.6031 0.4554 0.4554 0.4741 0.0980 0.0980 0.4087 0.3823 0.3285 0.3285 0.1388 0.1677 0.1677 0.1748 0.1908 0.1908 0.2061 0.3201 0.2895 0.2895 0.2561 0.2561 0.2731 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.24039286 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402956.93222245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70318956 PAW double counting = 61724.93645361 -60103.60983435 entropy T*S EENTRO = 0.00059744 eigenvalues EBANDS = -2520.99520328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81700111 eV energy without entropy = -416.81759855 energy(sigma->0) = -416.81720026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12391 total energy-change (2. order) :-0.4061617E-01 (-0.2205241E-03) number of electron 674.0000011 magnetization 0.2313332 augmentation part 200.2070601 magnetization 0.2185446 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.153486 electrons x Angstroem Tr[quadrupol] -14417.092769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000689 eV added-field ion interaction -13.653643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63806E-01 rms(broyden)= 0.63805E-01 rms(prec ) = 0.67291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 6.0359 3.9543 1.8681 1.8681 1.5336 1.5336 1.1556 1.1556 1.1868 0.8812 0.8812 0.9554 0.9554 0.6122 0.6122 0.7127 0.7127 0.7112 0.5412 0.4543 0.4543 0.0992 0.0992 0.4295 0.3863 0.3253 0.3253 0.1815 0.1815 0.3250 0.3250 0.1672 0.1696 0.1740 0.1938 0.1962 0.2114 0.2903 0.2577 0.2577 0.2745 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.99793867 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402964.97430324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64301781 PAW double counting = 61725.32979653 -60103.99549557 entropy T*S EENTRO = 0.00079663 eigenvalues EBANDS = -2508.69899360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85761729 eV energy without entropy = -416.85841391 energy(sigma->0) = -416.85788283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12486 total energy-change (2. order) :-0.5222662E-01 (-0.2875990E-03) number of electron 674.0000011 magnetization 0.1279163 augmentation part 200.2029550 magnetization 0.1315102 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.194858 electrons x Angstroem Tr[quadrupol] -14417.254904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001111 eV added-field ion interaction -18.496806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59849E-01 rms(broyden)= 0.59846E-01 rms(prec ) = 0.62561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8321 6.6708 4.1617 2.0089 2.0089 1.7032 1.7032 1.1205 1.1205 1.2453 1.0458 0.8750 0.8750 0.8480 0.8480 0.5875 0.5875 0.7095 0.7095 0.5612 0.4466 0.4466 0.4792 0.1023 0.1023 0.3879 0.3879 0.1429 0.3000 0.3000 0.1657 0.1694 0.1744 0.1937 0.1937 0.2091 0.2091 0.3174 0.2903 0.2903 0.2763 0.2763 0.2677 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.15435386 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402973.21358305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57054270 PAW double counting = 61724.41268805 -60103.06213730 entropy T*S EENTRO = 0.00086253 eigenvalues EBANDS = -2495.61219618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90984390 eV energy without entropy = -416.91070644 energy(sigma->0) = -416.91013141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12792 total energy-change (2. order) :-0.5889449E-01 (-0.2904963E-03) number of electron 674.0000011 magnetization 0.0626127 augmentation part 200.1965673 magnetization 0.0734714 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.236433 electrons x Angstroem Tr[quadrupol] -14417.669257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001635 eV added-field ion interaction -18.916129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53665E-01 rms(broyden)= 0.53662E-01 rms(prec ) = 0.55312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8609 7.3893 4.2604 2.2484 2.2484 1.7397 1.7397 1.3089 1.1255 1.1255 1.0948 0.8875 0.8875 0.9006 0.9006 0.6004 0.6004 0.7128 0.7128 0.6491 0.5244 0.4374 0.4374 0.1017 0.1017 0.4270 0.3839 0.2932 0.2932 0.3400 0.3400 0.1624 0.1624 0.1679 0.1692 0.1755 0.1924 0.1924 0.2074 0.2962 0.2911 0.2573 0.2573 0.2692 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.73450648 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402982.93718454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49358870 PAW double counting = 61724.17825206 -60102.81802047 entropy T*S EENTRO = 0.00093885 eigenvalues EBANDS = -2485.46044496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96873839 eV energy without entropy = -416.96967724 energy(sigma->0) = -416.96905134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12476 total energy-change (2. order) :-0.4676868E-01 (-0.2251770E-03) number of electron 674.0000011 magnetization 0.0774020 augmentation part 200.1895573 magnetization 0.0863439 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.275352 electrons x Angstroem Tr[quadrupol] -14418.022906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002218 eV added-field ion interaction -20.386813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39929E-01 rms(broyden)= 0.39928E-01 rms(prec ) = 0.40933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8082 6.8725 2.5947 2.5947 1.7702 1.7702 1.4406 1.0680 1.0680 1.0893 1.0893 0.9005 0.7710 0.7069 0.6770 0.5028 0.5028 0.6117 0.5175 0.5175 0.1986 0.1986 0.4308 0.4308 0.1162 0.3373 0.3162 0.3162 0.2699 0.2699 0.2925 0.2843 0.2568 0.2409 0.2031 0.2031 0.2014 0.1853 0.1759 0.1673 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.26323938 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402992.18478878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43509815 PAW double counting = 61725.31863279 -60103.94733135 entropy T*S EENTRO = 0.00090521 eigenvalues EBANDS = -2474.74088796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01550708 eV energy without entropy = -417.01641229 energy(sigma->0) = -417.01580881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11847 total energy-change (2. order) :-0.1109206E-01 (-0.1389569E-03) number of electron 674.0000011 magnetization 0.0418741 augmentation part 200.1833465 magnetization 0.0370424 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.306677 electrons x Angstroem Tr[quadrupol] -14418.247520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002751 eV added-field ion interaction -22.706079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25200E-01 rms(broyden)= 0.25197E-01 rms(prec ) = 0.26701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8140 7.1721 2.5302 2.5302 1.8805 1.8805 1.4805 1.0593 1.0593 1.1086 1.1086 0.9182 0.7805 0.7126 0.7126 0.7168 0.5078 0.5078 0.5402 0.5402 0.2362 0.2362 0.4199 0.4133 0.4133 0.1063 0.2650 0.2650 0.1734 0.1734 0.1662 0.1687 0.1836 0.1836 0.2044 0.3341 0.3099 0.3099 0.2370 0.2565 0.2886 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.94344061 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -402999.49246871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42256433 PAW double counting = 61727.71867763 -60106.34177556 entropy T*S EENTRO = 0.00081916 eigenvalues EBANDS = -2465.11748209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02659914 eV energy without entropy = -417.02741829 energy(sigma->0) = -417.02687219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.1713885E-02 (-0.3895090E-04) number of electron 674.0000011 magnetization 0.0209123 augmentation part 200.1808657 magnetization 0.0184354 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.321274 electrons x Angstroem Tr[quadrupol] -14418.385592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003020 eV added-field ion interaction -23.786820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20102E-01 rms(broyden)= 0.20101E-01 rms(prec ) = 0.20561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8240 7.1376 3.1124 2.1902 1.9127 1.9127 1.5534 1.2237 1.0575 1.0575 1.0779 1.0779 0.8239 0.7616 0.7198 0.6668 0.6668 0.5318 0.5318 0.5209 0.5209 0.4276 0.4276 0.2309 0.2309 0.1060 0.1829 0.1829 0.3535 0.1663 0.1690 0.1724 0.1888 0.1888 0.2611 0.2611 0.3356 0.3285 0.2317 0.2882 0.2882 0.2567 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.86243140 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403003.65559156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41774994 PAW double counting = 61727.90015812 -60106.51754133 entropy T*S EENTRO = 0.00084897 eigenvalues EBANDS = -2459.87599406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02831302 eV energy without entropy = -417.02916199 energy(sigma->0) = -417.02859601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10052 total energy-change (2. order) :-0.1144177E-03 (-0.1842089E-04) number of electron 674.0000011 magnetization 0.0015678 augmentation part 200.1795812 magnetization 0.0023509 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.331247 electrons x Angstroem Tr[quadrupol] -14418.496165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003210 eV added-field ion interaction -24.525227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17946E-01 rms(broyden)= 0.17945E-01 rms(prec ) = 0.18388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8360 7.0921 3.6411 2.1134 1.8677 1.8677 1.7039 1.4911 1.0864 1.0864 1.0568 1.0568 0.8821 0.7552 0.7041 0.7041 0.6884 0.6580 0.5185 0.5185 0.4874 0.4349 0.4349 0.1916 0.1916 0.1052 0.3916 0.2955 0.2955 0.3338 0.3338 0.3274 0.1667 0.1683 0.1785 0.1785 0.1935 0.1935 0.2271 0.2271 0.2875 0.2875 0.2570 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.12383370 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403007.09067431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41883401 PAW double counting = 61727.95831831 -60106.57427914 entropy T*S EENTRO = 0.00083273 eigenvalues EBANDS = -2455.70491825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02842744 eV energy without entropy = -417.02926017 energy(sigma->0) = -417.02870502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9652 total energy-change (2. order) :-0.8577690E-03 (-0.1314383E-04) number of electron 674.0000011 magnetization -0.0011411 augmentation part 200.1790662 magnetization 0.0015925 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.339365 electrons x Angstroem Tr[quadrupol] -14418.530748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003369 eV added-field ion interaction -26.138822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15546E-01 rms(broyden)= 0.15546E-01 rms(prec ) = 0.15792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 7.1579 3.8354 2.3455 1.9284 1.9284 1.7092 1.5789 1.1015 1.1015 1.0385 1.0385 0.8931 0.7723 0.7312 0.7312 0.7009 0.6465 0.5122 0.5122 0.5049 0.5049 0.1905 0.1905 0.4481 0.4481 0.1040 0.3575 0.3575 0.2933 0.2933 0.3397 0.1684 0.1684 0.1695 0.1951 0.1951 0.1869 0.2302 0.2302 0.3089 0.2864 0.2864 0.2578 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.51007935 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403009.54392140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41997087 PAW double counting = 61727.57935918 -60106.19564783 entropy T*S EENTRO = 0.00084170 eigenvalues EBANDS = -2451.63959257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02928521 eV energy without entropy = -417.03012691 energy(sigma->0) = -417.02956578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.5024695E-03 (-0.7060017E-05) number of electron 674.0000011 magnetization -0.0340225 augmentation part 200.1779151 magnetization -0.0317294 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.345566 electrons x Angstroem Tr[quadrupol] -14418.603575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003494 eV added-field ion interaction -26.616469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12792E-01 rms(broyden)= 0.12792E-01 rms(prec ) = 0.12942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 4.4126 2.2719 2.2719 2.2560 1.5147 1.2994 1.1088 1.1088 1.0987 0.7858 0.7858 0.9166 0.9166 0.8002 0.7068 0.7068 0.5432 0.5019 0.5019 0.3526 0.3526 0.4258 0.4258 0.1954 0.1954 0.1433 0.1433 0.3566 0.1712 0.1712 0.1695 0.1994 0.2056 0.3256 0.3066 0.2871 0.2835 0.2835 0.2552 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.03230810 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403011.78505489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42016188 PAW double counting = 61727.26216208 -60105.87872419 entropy T*S EENTRO = 0.00084036 eigenvalues EBANDS = -2448.92110650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02978768 eV energy without entropy = -417.03062804 energy(sigma->0) = -417.03006780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13348 total energy-change (2. order) : 0.5225507E-02 (-0.9675531E-04) number of electron 674.0000011 magnetization -0.0286794 augmentation part 200.1726520 magnetization -0.0275118 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.374818 electrons x Angstroem Tr[quadrupol] -14418.759744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004110 eV added-field ion interaction -29.987834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89530E-02 rms(broyden)= 0.89479E-02 rms(prec ) = 0.99509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7663 5.1426 2.3327 2.2684 2.2684 1.6215 1.2659 1.2659 1.0681 1.0681 0.9684 0.8265 0.8265 0.8814 0.7986 0.7147 0.7147 0.6149 0.3442 0.3442 0.4893 0.4893 0.4367 0.4367 0.1094 0.1970 0.1970 0.3577 0.3497 0.3121 0.2879 0.2837 0.2837 0.2580 0.2580 0.2522 0.1574 0.2063 0.1916 0.1916 0.1686 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.66032715 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403018.80441492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41946563 PAW double counting = 61726.36008376 -60104.97334695 entropy T*S EENTRO = 0.00081222 eigenvalues EBANDS = -2438.52711454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02456217 eV energy without entropy = -417.02537439 energy(sigma->0) = -417.02483291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7555 total energy-change (2. order) :-0.2691443E-02 (-0.3766360E-05) number of electron 674.0000011 magnetization -0.0236964 augmentation part 200.1731972 magnetization -0.0220179 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.371524 electrons x Angstroem Tr[quadrupol] -14418.767835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004038 eV added-field ion interaction -29.724281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72898E-02 rms(broyden)= 0.72897E-02 rms(prec ) = 0.77400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 5.7388 2.3398 2.2893 2.2893 1.7173 1.2718 1.2718 1.0604 1.0604 1.0045 0.8509 0.8509 0.8586 0.8025 0.7642 0.7642 0.6274 0.5195 0.5195 0.2761 0.2761 0.4381 0.4381 0.2492 0.2492 0.1217 0.1390 0.3721 0.3551 0.3204 0.3204 0.2933 0.2818 0.2818 0.2611 0.2561 0.2183 0.1918 0.1918 0.1782 0.1676 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.92395215 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403018.80097131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41868888 PAW double counting = 61726.69598918 -60105.30968635 entropy T*S EENTRO = 0.00081790 eigenvalues EBANDS = -2438.79566955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02725361 eV energy without entropy = -417.02807151 energy(sigma->0) = -417.02752625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7366 total energy-change (2. order) :-0.1704556E-02 (-0.2961619E-05) number of electron 674.0000011 magnetization -0.0114605 augmentation part 200.1737942 magnetization -0.0095240 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.369384 electrons x Angstroem Tr[quadrupol] -14418.710283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003992 eV added-field ion interaction -30.655157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61766E-02 rms(broyden)= 0.61763E-02 rms(prec ) = 0.64728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7982 6.0159 2.5073 2.5073 2.3251 1.7364 1.3636 1.3636 1.0832 1.0832 1.0506 0.8372 0.8372 0.9205 0.8701 0.7854 0.7378 0.6180 0.6180 0.3317 0.3317 0.5058 0.5058 0.4353 0.4353 0.3958 0.3534 0.2173 0.2173 0.1438 0.1438 0.1752 0.1752 0.1677 0.1689 0.1996 0.1996 0.3050 0.2925 0.2925 0.2759 0.2759 0.2561 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.99312261 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403018.53442942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41794796 PAW double counting = 61726.97829022 -60105.59200752 entropy T*S EENTRO = 0.00082770 eigenvalues EBANDS = -2438.13233521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02895817 eV energy without entropy = -417.02978587 energy(sigma->0) = -417.02923407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) :-0.1415170E-02 (-0.2718069E-05) number of electron 674.0000011 magnetization -0.0067424 augmentation part 200.1740671 magnetization -0.0060766 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.369619 electrons x Angstroem Tr[quadrupol] -14418.671392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003997 eV added-field ion interaction -31.777473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50755E-02 rms(broyden)= 0.50754E-02 rms(prec ) = 0.54287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8106 6.2403 2.6591 2.6591 2.3456 1.7050 1.4885 1.4885 1.0903 1.0903 1.0458 0.9549 0.8085 0.8085 0.8239 0.7906 0.7906 0.6536 0.6536 0.3906 0.3906 0.5796 0.4735 0.4735 0.4084 0.4084 0.1084 0.3815 0.1981 0.1981 0.3515 0.1505 0.1673 0.1686 0.1736 0.1932 0.1932 0.2125 0.3052 0.2842 0.2842 0.2781 0.2781 0.2559 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.87080126 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403018.88839544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41695135 PAW double counting = 61727.47339383 -60106.08791660 entropy T*S EENTRO = 0.00083064 eigenvalues EBANDS = -2436.65566386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03037334 eV energy without entropy = -417.03120398 energy(sigma->0) = -417.03065022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6135 total energy-change (2. order) :-0.5479264E-03 (-0.6236215E-06) number of electron 674.0000011 magnetization 0.0126995 augmentation part 200.1741232 magnetization 0.0128766 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.371004 electrons x Angstroem Tr[quadrupol] -14418.632671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004027 eV added-field ion interaction -33.003457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43765E-02 rms(broyden)= 0.43764E-02 rms(prec ) = 0.46945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7616 4.8206 2.6271 2.1072 1.6771 1.6040 1.0764 1.0764 1.1189 1.0729 1.0103 1.0103 0.8425 0.8373 0.8373 0.6874 0.6460 0.4064 0.4064 0.5596 0.5596 0.4626 0.4288 0.3512 0.3512 0.1348 0.1661 0.1684 0.1724 0.1748 0.1995 0.1995 0.3588 0.3466 0.3413 0.2578 0.2567 0.2697 0.2697 0.2880 0.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.64478704 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403019.33756147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41663771 PAW double counting = 61727.70186044 -60106.31684051 entropy T*S EENTRO = 0.00082835 eigenvalues EBANDS = -2434.98025831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03092127 eV energy without entropy = -417.03174961 energy(sigma->0) = -417.03119738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) :-0.6638646E-03 (-0.1960831E-04) number of electron 674.0000011 magnetization 0.0125503 augmentation part 200.1755720 magnetization 0.0114573 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.368795 electrons x Angstroem Tr[quadrupol] -14419.132254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003979 eV added-field ion interaction -24.004225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44875E-02 rms(broyden)= 0.44867E-02 rms(prec ) = 0.61390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 4.9875 2.6380 2.1348 1.7306 1.5563 1.1907 1.1085 1.1085 1.0898 0.9745 0.9745 0.8610 0.8610 0.8433 0.6739 0.6294 0.6294 0.6028 0.4136 0.4136 0.0717 0.5052 0.4310 0.3642 0.3642 0.3621 0.3621 0.1995 0.1860 0.1663 0.1675 0.1709 0.1745 0.3412 0.3074 0.2562 0.2562 0.2839 0.2708 0.2708 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.64406677 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403020.27213917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41937848 PAW double counting = 61729.33829822 -60107.95425837 entropy T*S EENTRO = 0.00087188 eigenvalues EBANDS = -2443.04742843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03158513 eV energy without entropy = -417.03245702 energy(sigma->0) = -417.03187576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6673 total energy-change (2. order) :-0.1498251E-03 (-0.8893073E-06) number of electron 674.0000011 magnetization 0.0120429 augmentation part 200.1757227 magnetization 0.0110392 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.369594 electrons x Angstroem Tr[quadrupol] -14419.339586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003996 eV added-field ion interaction -19.645359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18438E-02 rms(broyden)= 0.18432E-02 rms(prec ) = 0.20273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 5.0119 2.6405 2.1450 1.7299 1.5818 1.2475 1.2475 1.1030 1.0495 0.9132 0.9132 0.9555 0.8475 0.8164 0.8164 0.4107 0.4107 0.6749 0.6749 0.6153 0.0717 0.5228 0.5228 0.4304 0.3850 0.3850 0.1986 0.1875 0.1668 0.1668 0.1705 0.1741 0.3601 0.3400 0.3400 0.3052 0.2830 0.2724 0.2724 0.2550 0.2576 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.00291596 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403019.80752372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41863893 PAW double counting = 61729.49837146 -60108.11379321 entropy T*S EENTRO = 0.00084445 eigenvalues EBANDS = -2447.87081431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03173496 eV energy without entropy = -417.03257940 energy(sigma->0) = -417.03201644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) :-0.1365819E-03 (-0.3274023E-06) number of electron 674.0000011 magnetization 0.0106344 augmentation part 200.1759140 magnetization 0.0096710 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.369984 electrons x Angstroem Tr[quadrupol] -14419.387373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004005 eV added-field ion interaction -18.562159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14052E-02 rms(broyden)= 0.14047E-02 rms(prec ) = 0.15336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7746 5.0561 2.6258 2.1497 1.8862 1.6880 1.3518 1.3518 0.9959 0.9959 1.0956 0.9987 0.9987 0.8542 0.8542 0.8443 0.6724 0.6336 0.6336 0.3982 0.3982 0.0716 0.5780 0.5321 0.3958 0.3958 0.4335 0.4235 0.3627 0.1871 0.1668 0.1667 0.1705 0.1740 0.1999 0.3355 0.3268 0.3037 0.2547 0.2559 0.2707 0.2707 0.2806 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.08610715 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403019.54389664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41872951 PAW double counting = 61729.56789869 -60108.18294315 entropy T*S EENTRO = 0.00084978 eigenvalues EBANDS = -2449.21824237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03187154 eV energy without entropy = -417.03272132 energy(sigma->0) = -417.03215480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6116 total energy-change (2. order) :-0.1963446E-03 (-0.6255368E-06) number of electron 674.0000011 magnetization 0.0061479 augmentation part 200.1760531 magnetization 0.0051443 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.370433 electrons x Angstroem Tr[quadrupol] -14419.380679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004014 eV added-field ion interaction -18.584696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99485E-03 rms(broyden)= 0.99416E-03 rms(prec ) = 0.11114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7913 5.1537 2.7077 2.3287 2.1373 1.6879 1.5711 1.2561 1.2561 1.0063 1.0063 1.0559 0.9649 0.9194 0.8467 0.7925 0.7925 0.6297 0.6297 0.6247 0.6247 0.3358 0.3358 0.0683 0.5183 0.4343 0.3982 0.3982 0.3847 0.3592 0.1849 0.1662 0.1662 0.1705 0.1740 0.2001 0.3347 0.3080 0.3028 0.2479 0.2802 0.2547 0.2688 0.2688 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.06356044 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403019.30970899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41866295 PAW double counting = 61729.61108961 -60108.22557631 entropy T*S EENTRO = 0.00084600 eigenvalues EBANDS = -2449.43056708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03206788 eV energy without entropy = -417.03291389 energy(sigma->0) = -417.03234988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6330 total energy-change (2. order) :-0.2314419E-03 (-0.8945331E-06) number of electron 674.0000011 magnetization 0.0051070 augmentation part 200.1762852 magnetization 0.0044588 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.370207 electrons x Angstroem Tr[quadrupol] -14419.367387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004009 eV added-field ion interaction -18.573362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11623E-02 rms(broyden)= 0.11616E-02 rms(prec ) = 0.15492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8019 4.5314 2.8802 2.1656 1.6755 1.5749 1.5749 1.3696 1.2820 1.0604 0.9965 0.9965 0.9702 0.8764 0.8764 0.7757 0.6614 0.5749 0.5749 0.5782 0.0555 0.5285 0.4767 0.4272 0.4272 0.3925 0.1677 0.1702 0.1702 0.1764 0.1903 0.2069 0.3484 0.3484 0.3224 0.3070 0.3006 0.2627 0.2627 0.2689 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.07489913 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403018.87920069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41805614 PAW double counting = 61729.67146771 -60108.28509003 entropy T*S EENTRO = 0.00085632 eigenvalues EBANDS = -2449.87291339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03229932 eV energy without entropy = -417.03315564 energy(sigma->0) = -417.03258476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5687 total energy-change (2. order) :-0.1494101E-03 (-0.5661155E-06) number of electron 674.0000011 magnetization 0.0044549 augmentation part 200.1764340 magnetization 0.0037438 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.368953 electrons x Angstroem Tr[quadrupol] -14419.293623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003982 eV added-field ion interaction -19.611249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12762E-02 rms(broyden)= 0.12757E-02 rms(prec ) = 0.18062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8088 4.5950 2.9524 2.1833 1.7358 1.7358 1.7016 1.3383 1.2790 0.9901 0.9901 0.9888 0.9193 0.9193 0.9241 0.8252 0.7541 0.0485 0.6539 0.5794 0.5794 0.5462 0.5023 0.4360 0.4360 0.4057 0.3990 0.1765 0.1675 0.1701 0.1701 0.1894 0.2070 0.3524 0.3218 0.3218 0.3011 0.3011 0.2695 0.2695 0.2614 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.03703914 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403018.38470885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41754658 PAW double counting = 61729.79181411 -60108.40519626 entropy T*S EENTRO = 0.00085777 eigenvalues EBANDS = -2449.32942673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03244874 eV energy without entropy = -417.03330651 energy(sigma->0) = -417.03273466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5026 total energy-change (2. order) :-0.1285465E-03 (-0.3318500E-06) number of electron 674.0000011 magnetization 0.0038330 augmentation part 200.1765911 magnetization 0.0031531 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.367994 electrons x Angstroem Tr[quadrupol] -14419.222029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003962 eV added-field ion interaction -20.658235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69574E-03 rms(broyden)= 0.69487E-03 rms(prec ) = 0.96645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8145 4.5911 3.0600 2.3306 1.9281 1.6093 1.6093 1.5644 1.2862 1.0122 1.0122 1.0266 0.9852 0.9852 0.9182 0.8404 0.7485 0.6582 0.5793 0.5793 0.5775 0.0476 0.5286 0.4416 0.4416 0.4067 0.1673 0.1701 0.1701 0.1767 0.1883 0.2010 0.3824 0.3594 0.3340 0.3204 0.3204 0.2954 0.2954 0.2718 0.2629 0.2629 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.99007440 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403017.95113921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41723678 PAW double counting = 61729.84684054 -60108.46007827 entropy T*S EENTRO = 0.00085151 eigenvalues EBANDS = -2448.71598852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03257728 eV energy without entropy = -417.03342880 energy(sigma->0) = -417.03286112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4806 total energy-change (2. order) :-0.7766112E-04 (-0.2234385E-06) number of electron 674.0000011 magnetization 0.0023957 augmentation part 200.1766469 magnetization 0.0017538 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.367346 electrons x Angstroem Tr[quadrupol] -14419.155936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003948 eV added-field ion interaction -21.717871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38152E-03 rms(broyden)= 0.38001E-03 rms(prec ) = 0.52206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8208 4.5775 3.2172 2.4726 1.9223 1.6592 1.6592 1.6804 1.3279 1.0566 1.0566 0.9884 0.9884 0.9320 0.9320 0.8400 0.7025 0.7025 0.6765 0.5901 0.5901 0.0481 0.5451 0.4669 0.4352 0.4352 0.3877 0.3877 0.1671 0.1703 0.1703 0.1742 0.1952 0.1878 0.3532 0.3360 0.3213 0.3017 0.3017 0.2811 0.2623 0.2623 0.2679 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.93045174 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403017.66444484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41698992 PAW double counting = 61729.87129225 -60108.48455168 entropy T*S EENTRO = 0.00085023 eigenvalues EBANDS = -2447.94286805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03265494 eV energy without entropy = -417.03350518 energy(sigma->0) = -417.03293835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) :-0.3992290E-04 (-0.1264094E-06) number of electron 674.0000011 magnetization 0.0012083 augmentation part 200.1766528 magnetization 0.0007946 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.367008 electrons x Angstroem Tr[quadrupol] -14419.093896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003940 eV added-field ion interaction -22.792897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18918E-03 rms(broyden)= 0.18617E-03 rms(prec ) = 0.22125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 4.5696 3.3911 2.5129 1.8441 1.8441 1.7203 1.7203 1.3283 1.0754 1.0754 1.0015 1.0015 0.8911 0.8911 0.8424 0.7824 0.7824 0.0533 0.6638 0.5848 0.5848 0.5903 0.5330 0.4517 0.4294 0.4294 0.4079 0.1673 0.1701 0.1701 0.1747 0.1861 0.1946 0.3552 0.3277 0.3277 0.3373 0.3057 0.2989 0.2771 0.2624 0.2624 0.2672 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.85543345 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403017.48759138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41682376 PAW double counting = 61729.88794430 -60108.50132797 entropy T*S EENTRO = 0.00085106 eigenvalues EBANDS = -2447.04445358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03269487 eV energy without entropy = -417.03354592 energy(sigma->0) = -417.03297855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3992 total energy-change (2. order) :-0.2747216E-04 (-0.1246371E-06) number of electron 674.0000011 magnetization 0.0005848 augmentation part 200.1766122 magnetization 0.0003333 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.366866 electrons x Angstroem Tr[quadrupol] -14419.033726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003937 eV added-field ion interaction -23.878689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24932E-03 rms(broyden)= 0.24707E-03 rms(prec ) = 0.33095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8260 4.1469 3.2886 2.4085 2.0440 1.7284 1.6669 1.5688 1.2716 1.1209 1.1209 0.8721 0.8119 0.8119 0.8257 0.8257 0.7210 0.0358 0.5990 0.5990 0.5732 0.4892 0.4463 0.4463 0.4132 0.1669 0.1707 0.1716 0.1817 0.1940 0.3802 0.3446 0.3222 0.3222 0.3232 0.3006 0.2466 0.2782 0.2647 0.2647 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.76964402 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403017.36431621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41663926 PAW double counting = 61729.91752174 -60108.53108659 entropy T*S EENTRO = 0.00084829 eigenvalues EBANDS = -2446.08159833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03272234 eV energy without entropy = -417.03357063 energy(sigma->0) = -417.03300510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.9497278E-05 (-0.4437120E-07) number of electron 674.0000011 magnetization 0.0005848 augmentation part 200.1766122 magnetization 0.0003333 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.366797 electrons x Angstroem Tr[quadrupol] -14419.032156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003936 eV added-field ion interaction -23.874214 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.77412133 Ewald energy TEWEN = 353038.88899218 -Hartree energ DENC = -403017.31227097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41651884 PAW double counting = 61729.92317474 -60108.53684180 entropy T*S EENTRO = 0.00084804 eigenvalues EBANDS = -2446.13790751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03273184 eV energy without entropy = -417.03357988 energy(sigma->0) = -417.03301452 -------------------------------------------------------------------------------------------------------- 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 -73.6977 2 -73.6889 3 -73.7020 4 -73.6879 5 -73.6986 6 -73.6859 7 -73.6965 8 -73.6885 9 -73.6955 10 -73.6926 11 -73.6967 12 -73.6948 13 -73.6908 14 -73.6842 15 -73.6955 16 -73.6905 17 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VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72351 E6 (eV) : -19.9470 E8 (eV) : -17.7765 % 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 388721.08869387895.92206************ -387.15912 -10.46142 124.85924 Hartree398975.84850398315.06648************ -236.24478 -5.21725 130.64556 E(xc) -2990.32267 -2990.93239 -3010.15864 -0.52823 0.02676 -0.05254 Local ************************805657.02922 600.62420 22.50094 -250.01616 n-local 307.75096 308.47779 243.66144 -0.70941 -0.69463 -0.95427 augment 3335.53874 3336.33116 3451.74521 0.79388 -0.83241 -0.63704 Kinetic 9844.73939 9851.69849 10185.90111 22.13201 -6.37268 -4.41242 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.68818 -39.62251 -26.68544 0.02282 0.00857 -0.02685 ------------------------------------------------------------------------------------- Total -67.68332 -67.14985 2.96025 -1.06863 -1.04212 -0.59449 in kB -35.06382 -34.78745 1.53358 -0.55361 -0.53988 -0.30798 external pressure = -22.77 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 ----------------------------------------------------------------------------------------------- -.784E+00 0.503E+00 0.287E+04 0.771E+00 -.484E+00 -.287E+04 0.135E-01 -.192E-01 -.997E+00 -.803E-03 -.700E-03 -.200E-02 -.311E+00 -.865E+00 0.287E+04 0.294E+00 0.885E+00 -.287E+04 0.166E-01 -.138E-01 -.102E+01 -.106E-02 -.538E-03 -.198E-02 -.350E+00 -.780E-01 0.287E+04 0.356E+00 0.100E+00 -.287E+04 -.366E-02 -.196E-01 -.103E+01 0.844E-03 0.381E-03 -.152E-02 0.441E+00 -.140E+01 0.287E+04 -.430E+00 0.141E+01 -.287E+04 -.130E-01 -.115E-01 -.104E+01 0.715E-03 0.946E-03 -.195E-02 0.543E+00 0.395E+00 0.287E+04 -.536E+00 -.430E+00 -.287E+04 -.970E-02 0.373E-01 -.103E+01 -.115E-02 -.817E-03 -.288E-02 -.521E+00 -.308E+00 0.287E+04 0.511E+00 0.283E+00 -.287E+04 0.121E-01 0.222E-01 -.107E+01 0.116E-02 0.542E-03 -.226E-02 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-.295E+01 0.141E-03 0.182E-03 0.920E-04 ----------------------------------------------------------------------------------------------- -.455E+02 0.114E+02 -.121E+02 0.426E-12 -.398E-12 0.205E-11 0.455E+02 -.114E+02 0.125E+02 0.435E-03 0.493E-03 -.328E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01485 6.37184 0.01995 -0.000707 -0.001130 -0.005697 9.62989 8.77056 0.01453 -0.000957 0.004923 -0.012507 8.24550 6.37206 0.02261 0.002982 0.002813 -0.010147 6.85850 8.77167 0.01788 -0.001866 0.003181 -0.005603 12.40279 3.96890 0.02229 -0.003302 0.000974 -0.009489 11.01717 1.56956 0.02303 0.002735 -0.002236 0.006919 9.63086 3.97062 0.01936 0.002853 -0.000524 0.000281 2.70146 1.57222 0.02066 0.008145 0.000147 -0.000314 15.17381 8.77185 0.02232 -0.003707 0.001492 -0.014056 13.78602 6.37122 0.02039 -0.005120 0.000501 -0.017205 12.40123 8.77060 0.01899 -0.000516 -0.001236 -0.009982 5.47326 6.37162 0.02223 -0.004131 0.005451 -0.024387 8.24495 1.56857 0.02158 0.000899 -0.005830 0.000398 6.85914 3.96992 0.02143 0.002018 -0.004072 -0.024970 5.47162 1.56909 0.02298 -0.003852 -0.002135 0.002701 4.08597 3.96946 0.02169 -0.002215 -0.004732 -0.001924 12.40100 7.16745 2.31435 -0.002513 -0.000569 -0.000715 11.01664 4.76771 2.31402 -0.000021 0.003694 0.003469 9.63089 7.16905 2.31847 0.008805 0.002338 -0.007608 13.79063 4.76647 2.31867 -0.001219 0.001235 -0.005501 11.01582 9.56883 2.31458 0.003453 -0.003410 0.002858 4.09180 2.37225 2.32673 0.017634 0.001125 0.029490 8.24689 9.57136 2.30926 0.010403 0.000908 0.005078 12.41141 2.37165 2.32435 0.005308 -0.007817 -0.008403 8.24424 4.76768 2.31601 0.014736 -0.010852 -0.022518 6.86034 7.16760 2.31556 0.000414 0.006537 -0.037585 5.47328 4.76703 2.31456 0.005329 -0.004074 -0.018843 15.17302 7.16544 2.31271 -0.004421 0.002411 -0.018801 9.63134 2.36877 2.31693 0.002391 -0.006288 -0.008977 13.78673 9.57018 2.31750 -0.002534 0.000199 0.001778 6.85596 2.36978 2.31752 0.007922 -0.002934 0.004115 16.56123 9.56841 2.31759 -0.001726 0.014812 -0.010020 5.47731 3.16665 4.58529 0.017826 0.016617 0.002228 4.08674 5.56560 4.56576 0.001165 -0.000497 -0.056021 2.71150 3.16586 4.59578 0.002628 0.001983 -0.029593 12.39637 5.56039 4.56903 0.006189 0.003211 -0.017517 6.86093 0.76556 4.57846 -0.016692 -0.003974 -0.013765 11.01702 7.96464 4.57260 0.003653 0.003349 -0.015821 4.08678 0.76028 4.57376 0.000834 0.007379 -0.004756 13.78917 7.97073 4.56638 0.004644 0.003161 -0.021398 9.62939 5.55963 4.57920 0.032968 -0.000930 -0.069280 8.25023 3.15646 4.56923 0.013533 -0.005634 -0.046987 6.86839 5.56621 4.56335 -0.010103 0.024023 -0.089209 11.01977 3.15985 4.57183 0.027973 -0.018293 -0.039859 8.24344 7.96690 4.57054 0.000767 0.056647 -0.073890 1.31633 0.76567 4.57301 0.019711 0.008503 0.003316 5.47302 7.97319 4.56497 -0.002754 0.034513 -0.058617 9.63138 0.76652 4.57775 0.016670 -0.001620 -0.020313 6.86100 3.94983 6.82287 -0.008381 0.055208 -0.017912 5.46910 1.54214 6.87365 -0.018793 -0.014422 0.036314 4.06986 3.97319 6.87877 -0.041931 0.022666 0.041529 8.25027 1.54935 6.88869 -0.003837 0.001086 -0.040492 5.48493 6.39029 6.81639 -0.016701 0.055068 -0.057868 15.17099 8.76524 6.87529 0.012705 0.005001 0.015003 13.76934 6.37415 6.84109 -0.000424 0.020998 0.013200 12.39978 8.76109 6.87111 -0.001531 -0.004262 0.031307 2.69913 1.54887 6.87440 0.001082 0.021200 0.040808 12.39238 3.95794 6.87456 0.018258 0.013472 0.024787 11.01653 1.55572 6.87331 0.020899 0.001319 0.034901 9.65070 3.95430 6.87003 0.049524 0.009719 -0.087369 9.63030 8.75509 6.87162 0.025014 0.057419 0.031653 8.26803 6.37886 6.87093 0.033943 0.061317 -0.079967 6.86560 8.76359 6.87203 -0.010883 0.039199 0.018340 11.01158 6.35681 6.87429 0.051077 0.029276 0.028204 8.05250 3.72032 9.23831 -0.577539 0.488544 -0.354731 7.98854 5.28232 9.05179 -1.214915 -1.194857 -0.085398 5.53257 4.66394 9.40998 -0.061885 0.065542 -0.081609 4.60835 5.91029 9.36415 -0.134264 -0.232760 -0.106145 7.36596 4.44767 9.14861 1.648281 0.277342 -0.282042 4.60015 4.93348 9.25288 -0.089892 -0.015975 0.397067 8.80720 4.03319 11.28144 -0.478262 0.187123 0.581301 6.59614 5.22948 11.61230 0.077706 0.435431 0.403415 7.39209 4.02768 11.66153 0.544518 -0.507998 0.265350 ----------------------------------------------------------------------------------- total drift: 0.000468 -0.000218 -0.004023 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7562408627 eV energy without entropy= -454.7570889062 energy(sigma->0) = -454.75652354 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.214 7.203 7.791 14 0.376 0.214 7.203 7.792 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.836 19 0.365 0.273 7.197 7.835 20 0.365 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.836 23 0.365 0.273 7.198 7.835 24 0.365 0.273 7.196 7.834 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.198 7.837 27 0.365 0.274 7.199 7.838 28 0.365 0.274 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.195 7.834 33 0.367 0.277 7.190 7.834 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.192 7.832 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.838 41 0.366 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.200 7.843 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.196 7.839 48 0.366 0.273 7.199 7.838 49 0.362 0.230 7.203 7.795 50 0.374 0.213 7.209 7.796 51 0.357 0.213 7.205 7.776 52 0.375 0.214 7.208 7.798 53 0.374 0.218 7.221 7.813 54 0.376 0.216 7.203 7.794 55 0.377 0.216 7.209 7.802 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.204 7.793 58 0.376 0.215 7.204 7.794 59 0.376 0.216 7.201 7.794 60 0.377 0.217 7.214 7.808 61 0.377 0.218 7.199 7.794 62 0.380 0.219 7.218 7.817 63 0.376 0.217 7.201 7.794 64 0.377 0.218 7.201 7.795 65 1.130 0.605 0.337 2.073 66 1.073 0.549 0.298 1.920 67 1.167 0.666 0.351 2.184 68 1.167 0.620 0.346 2.132 69 0.149 0.634 0.000 0.783 70 0.148 0.638 0.000 0.786 71 0.155 0.622 0.000 0.777 72 0.155 0.624 0.000 0.779 73 0.522 0.694 0.111 1.327 -------------------------------------------------- tot 29.36 21.30 462.30 512.95 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): 10273.604 User time (sec): 8411.473 System time (sec): 1862.131 Elapsed time (sec): 10281.668 Maximum memory used (kb): 219356. Average memory used (kb): N/A Minor page faults: 302309 Major page faults: 0 Voluntary context switches: 4265