vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 05:17:46 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.412 0.914 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.81 5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.81 6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.81 11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.662 0.163 0.001- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.81 14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.412 0.164 0.001- 11 2.77 16 2.77 8 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.81 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.81 17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.746 0.497 0.080- 36 2.76 17 2.77 44 2.77 41 2.77 29 2.77 24 2.77 19 2.77 20 2.77 25 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77 18 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.81 10 2.81 21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.247 0.080- 31 2.76 33 2.76 24 2.76 27 2.77 39 2.77 20 2.77 35 2.77 23 2.77 21 2.77 16 2.81 15 2.81 8 2.81 23 0.245 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77 26 2.78 8 2.80 2 2.80 4 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.76 41 2.77 26 2.77 42 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.78 14 2.80 3 2.80 7 2.80 26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.77 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 33 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.76 31 2.77 43 2.77 34 2.77 27 2.77 37 2.77 42 2.77 39 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78 53 2.78 43 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78 20 2.78 44 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.579 0.080 0.158- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 61 2.79 56 2.79 64 2.80 39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 44 2.77 18 2.77 19 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.580 0.329 0.157- 29 2.76 49 2.76 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.77 33 2.77 60 2.81 52 2.82 43 0.330 0.579 0.157- 25 2.76 41 2.76 27 2.76 53 2.76 26 2.77 45 2.77 33 2.77 42 2.77 34 2.78 49 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 23 2.77 38 2.77 41 2.78 63 2.79 61 2.79 62 2.82 46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77 34 2.77 43 2.78 63 2.80 54 2.80 48 0.829 0.080 0.158- 42 2.76 30 2.77 37 2.77 44 2.77 32 2.77 40 2.77 29 2.77 47 2.77 46 2.77 59 2.79 54 2.80 52 2.81 49 0.414 0.411 0.235- 65 2.69 33 2.76 42 2.76 52 2.76 60 2.77 50 2.78 43 2.78 62 2.79 51 2.79 53 2.80 50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.77 49 2.78 52 2.78 37 2.79 39 2.79 51 2.80 33 2.80 51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81 34 2.81 52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81 42 2.82 53 0.163 0.665 0.235- 63 2.74 68 2.75 47 2.75 54 2.76 43 2.76 62 2.77 34 2.78 51 2.80 49 2.80 55 2.81 54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.80 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79 53 2.81 56 0.662 0.912 0.236- 55 2.75 50 2.76 54 2.77 52 2.77 61 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 35 2.79 51 2.79 46 2.79 39 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79 36 2.80 59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 49 2.77 52 2.78 62 2.78 44 2.80 41 2.80 42 2.81 61 0.413 0.912 0.236- 62 2.76 63 2.76 64 2.77 50 2.77 57 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.414 0.663 0.237- 66 2.49 64 2.75 61 2.76 53 2.77 63 2.77 60 2.78 49 2.79 41 2.81 45 2.82 43 2.82 63 0.163 0.912 0.236- 53 2.74 57 2.76 61 2.76 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80 46 2.80 64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.526 0.387 0.319- 69 0.96 66 1.53 49 2.69 66 0.442 0.545 0.313- 69 0.92 65 1.53 62 2.49 67 0.259 0.482 0.324- 70 1.01 68 1.59 68 0.107 0.614 0.323- 70 1.01 67 1.59 53 2.75 69 0.434 0.467 0.317- 66 0.92 65 0.96 70 0.158 0.511 0.317- 68 1.01 67 1.01 71 0.585 0.422 0.388- 72 0.319 0.548 0.399- 73 0.456 0.422 0.400- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661896270 0.663730470 0.000621850 0.412062550 0.913519120 0.000489220 0.412070220 0.663691910 0.000700060 0.162025490 0.913680980 0.000544740 0.912149900 0.413468980 0.000693060 0.912083340 0.163602770 0.000649100 0.662069830 0.413618060 0.000569190 0.161908020 0.163784630 0.000639280 0.912006160 0.913698300 0.000695620 0.911908780 0.663682820 0.000661240 0.661996370 0.913582380 0.000598070 0.162046250 0.663667220 0.000716570 0.662147690 0.163498930 0.000632340 0.412106860 0.413586240 0.000704040 0.412051130 0.163557230 0.000699610 0.162021300 0.413565780 0.000649190 0.745506440 0.746600960 0.079737580 0.745641330 0.496697270 0.079682050 0.495470150 0.746791010 0.079887840 0.995910630 0.496613540 0.079938640 0.495373680 0.996734940 0.079725540 0.245463970 0.247242400 0.080031550 0.245494930 0.997030600 0.079549600 0.996075160 0.247264450 0.080073630 0.495238760 0.496859680 0.079808220 0.245582330 0.746613910 0.079839270 0.245373080 0.496698320 0.079884110 0.995724700 0.746271620 0.079759060 0.745535550 0.246813650 0.079776310 0.745415140 0.996814150 0.079805600 0.494912880 0.247038710 0.079836140 0.995726840 0.996506890 0.079819450 0.329039920 0.329854110 0.157736360 0.078992390 0.579782170 0.157286790 0.080011920 0.329956450 0.158215620 0.828841980 0.579260900 0.157276160 0.579253650 0.079881560 0.157503040 0.579102140 0.829592700 0.157360330 0.329201270 0.079324610 0.157367470 0.828915980 0.830088210 0.157183270 0.579159080 0.579128940 0.157585100 0.579602620 0.329119430 0.157319440 0.329716040 0.579452540 0.157345400 0.829271410 0.329404950 0.157389530 0.328914040 0.829690010 0.157350790 0.078901560 0.079773060 0.157311950 0.078847420 0.830014820 0.157268570 0.828837220 0.079898370 0.157535930 0.414196940 0.410966090 0.235083760 0.413348380 0.160941310 0.236306460 0.161083080 0.413711540 0.236781980 0.663360430 0.161889120 0.237126560 0.162683030 0.665198180 0.234839530 0.912120750 0.912889890 0.236422810 0.910313890 0.663751910 0.235397290 0.662489330 0.912471510 0.236289970 0.163017840 0.161136620 0.236356260 0.911747730 0.412205780 0.236382710 0.912741500 0.162106020 0.236346830 0.663910960 0.411966090 0.236672370 0.412954890 0.911643120 0.236311930 0.413684220 0.662709660 0.237204100 0.163160130 0.912484800 0.236318420 0.662334080 0.662033020 0.236396910 0.525915870 0.386814410 0.319032540 0.441753010 0.544741830 0.312559180 0.258837040 0.481925550 0.324133680 0.106551250 0.614387230 0.322501810 0.434236530 0.466840780 0.316541120 0.158302400 0.511017440 0.317044580 0.585044470 0.422217200 0.388462270 0.319067120 0.547628160 0.398630940 0.455704940 0.421891450 0.400183850 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) 0.66189627 0.66373047 0.00062185 0.41206255 0.91351912 0.00048922 0.41207022 0.66369191 0.00070006 0.16202549 0.91368098 0.00054474 0.91214990 0.41346898 0.00069306 0.91208334 0.16360277 0.00064910 0.66206983 0.41361806 0.00056919 0.16190802 0.16378463 0.00063928 0.91200616 0.91369830 0.00069562 0.91190878 0.66368282 0.00066124 0.66199637 0.91358238 0.00059807 0.16204625 0.66366722 0.00071657 0.66214769 0.16349893 0.00063234 0.41210686 0.41358624 0.00070404 0.41205113 0.16355723 0.00069961 0.16202130 0.41356578 0.00064919 0.74550644 0.74660096 0.07973758 0.74564133 0.49669727 0.07968205 0.49547015 0.74679101 0.07988784 0.99591063 0.49661354 0.07993864 0.49537368 0.99673494 0.07972554 0.24546397 0.24724240 0.08003155 0.24549493 0.99703060 0.07954960 0.99607516 0.24726445 0.08007363 0.49523876 0.49685968 0.07980822 0.24558233 0.74661391 0.07983927 0.24537308 0.49669832 0.07988411 0.99572470 0.74627162 0.07975906 0.74553555 0.24681365 0.07977631 0.74541514 0.99681415 0.07980560 0.49491288 0.24703871 0.07983614 0.99572684 0.99650689 0.07981945 0.32903992 0.32985411 0.15773636 0.07899239 0.57978217 0.15728679 0.08001192 0.32995645 0.15821562 0.82884198 0.57926090 0.15727616 0.57925365 0.07988156 0.15750304 0.57910214 0.82959270 0.15736033 0.32920127 0.07932461 0.15736747 0.82891598 0.83008821 0.15718327 0.57915908 0.57912894 0.15758510 0.57960262 0.32911943 0.15731944 0.32971604 0.57945254 0.15734540 0.82927141 0.32940495 0.15738953 0.32891404 0.82969001 0.15735079 0.07890156 0.07977306 0.15731195 0.07884742 0.83001482 0.15726857 0.82883722 0.07989837 0.15753593 0.41419694 0.41096609 0.23508376 0.41334838 0.16094131 0.23630646 0.16108308 0.41371154 0.23678198 0.66336043 0.16188912 0.23712656 0.16268303 0.66519818 0.23483953 0.91212075 0.91288989 0.23642281 0.91031389 0.66375191 0.23539729 0.66248933 0.91247151 0.23628997 0.16301784 0.16113662 0.23635626 0.91174773 0.41220578 0.23638271 0.91274150 0.16210602 0.23634683 0.66391096 0.41196609 0.23667237 0.41295489 0.91164312 0.23631193 0.41368422 0.66270966 0.23720410 0.16316013 0.91248480 0.23631842 0.66233408 0.66203302 0.23639691 0.52591587 0.38681441 0.31903254 0.44175301 0.54474183 0.31255918 0.25883704 0.48192555 0.32413368 0.10655125 0.61438723 0.32250181 0.43423653 0.46684078 0.31654112 0.15830240 0.51101744 0.31704458 0.58504447 0.42221720 0.38846227 0.31906712 0.54762816 0.39863094 0.45570494 0.42189145 0.40018385 position of ions in cartesian coordinates (Angst): 11.01773354 6.37283237 0.01806624 9.63254299 8.77118723 0.01421302 8.24772353 6.37246214 0.02033843 6.86130456 8.77274133 0.01582601 12.40495843 3.96993753 0.02013506 11.01909979 1.57083798 0.01885792 9.63317230 3.97136892 0.01653634 2.70298972 1.57258411 0.01857263 15.17636071 8.77290763 0.02020944 13.78933291 6.37237486 0.01921062 12.40388476 8.77179462 0.01737538 5.47559610 6.37222508 0.02081809 8.24751278 1.56984095 0.01837100 6.86168164 3.97106340 0.02045406 5.47504060 1.57040072 0.02032536 4.08889480 3.97086696 0.01886053 12.40409944 7.16851641 2.31656898 11.02026650 4.76905700 2.31495570 9.63302581 7.17034119 2.32093440 13.79451286 4.76825306 2.32241026 11.01750779 9.57018697 2.31621919 4.09201004 2.37390694 2.32510952 8.24876623 9.57302576 2.31110771 12.41408293 2.37411866 2.32633205 8.24497874 4.77061638 2.31862124 6.86156298 7.16864075 2.31952332 5.47384862 4.76906708 2.32082603 15.17641841 7.16535424 2.31719303 9.63387652 2.36979028 2.31769418 13.79013136 9.57094750 2.31854513 6.85649583 2.37195121 2.31943239 16.56360869 9.56799734 2.31894750 5.47656201 3.16710630 4.58262163 4.08977379 5.56679970 4.56956054 2.71618098 3.16808892 4.59654529 12.40039103 5.56179471 4.56925171 6.86494625 0.76698572 4.57584312 11.01925224 7.96536464 4.57169705 4.08955328 0.76163814 4.57190449 13.79165995 7.97012230 4.56655303 9.63145035 5.56052769 4.57822716 8.25045277 3.16005224 4.57050910 6.86769435 5.56363475 4.57126330 11.02008826 3.16279367 4.57254538 8.24598141 7.96629896 4.57141989 1.31699157 0.76594395 4.57029150 5.47531855 7.96941764 4.56903120 9.63214734 0.76714712 4.57679866 6.87032947 3.94590594 6.82975012 5.47492186 1.54528387 6.86527250 4.07930087 3.97226648 6.87908751 8.25203441 1.55438430 6.88909839 5.49114281 6.38692464 6.82265465 15.17314978 8.76514565 6.86865275 13.77203352 6.37303823 6.83885892 12.40319210 8.76112856 6.86479343 2.70061507 1.54715915 6.86671931 12.39349712 3.95780887 6.86748775 11.01809959 1.55646688 6.86644535 9.64442711 3.95550747 6.87590307 9.63203677 8.75317475 6.86543142 8.26017274 6.36303103 6.89135111 6.86725323 8.76125617 6.86561997 11.01317777 6.35653425 6.86790029 7.97506238 3.71401270 9.26866462 7.91741989 5.23035860 9.08059790 5.54123009 4.62722579 9.41686504 4.58714749 5.89906145 9.36945528 7.40224490 4.48238882 9.19628286 4.58788208 4.90655263 9.21090959 8.82686879 4.05393388 11.28576570 6.57321401 5.25807180 11.58119009 7.39108867 4.05080618 11.62630587 -------------------------------------------------------------------------------------------------------- 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 4643 (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) : 0.4227673E+04 (-0.2538667E+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 241, dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem Tr[quadrupol] -14427.203743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002038 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65430856 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403602.90693683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81208022 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00056161 eigenvalues EBANDS = 2469.76818463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.67289379 eV energy without entropy = 4227.67233218 energy(sigma->0) = 4227.67270658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4331615E+04 (-0.3927041E+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 241, dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem Tr[quadrupol] -14427.203743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002038 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65430856 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403602.90693683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81208022 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00132546 eigenvalues EBANDS = -1861.84717999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.94170699 eV energy without entropy = -103.94303245 energy(sigma->0) = -103.94214881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3225863E+03 (-0.3013945E+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 241, dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem Tr[quadrupol] -14427.203743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002038 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65430856 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403602.90693683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81208022 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00921923 eigenvalues EBANDS = -2184.44132756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.52796079 eV energy without entropy = -426.53718002 energy(sigma->0) = -426.53103386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8510611E+01 (-0.8409683E+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 241, dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem Tr[quadrupol] -14427.203743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002038 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65430856 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403602.90693683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81208022 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01137155 eigenvalues EBANDS = -2192.95409093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03857184 eV energy without entropy = -435.04994339 energy(sigma->0) = -435.04236235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2874981E+00 (-0.2867611E+00) number of electron 674.0000012 magnetization 69.8794595 augmentation part 188.3926923 magnetization 53.5905875 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem Tr[quadrupol] -14427.203743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99158E+01 rms(broyden)= 0.99153E+01 rms(prec ) = 0.99909E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65430856 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403602.90693683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81208022 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01146955 eigenvalues EBANDS = -2193.24168698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.32606989 eV energy without entropy = -435.33753944 energy(sigma->0) = -435.32989307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.4771293E+02 (-0.1108389E+02) number of electron 674.0000013 magnetization 67.0637621 augmentation part 199.3348361 magnetization 50.1602820 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.704556 electrons x Angstroem Tr[quadrupol] -14413.964264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014522 eV added-field ion interaction 10.139451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71467E+01 rms(broyden)= 0.71461E+01 rms(prec ) = 0.76025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77719954 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -402767.05525645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97364868 PAW double counting = 52045.83033535 -50337.70017479 entropy T*S EENTRO = 0.01819933 eigenvalues EBANDS = -2905.94986641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61314286 eV energy without entropy = -387.63134219 energy(sigma->0) = -387.61920931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.3559038E+03 (-0.3711141E+02) number of electron 674.0000012 magnetization 65.4748419 augmentation part 183.0492315 magnetization 47.8448256 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.974036 electrons x Angstroem Tr[quadrupol] -14432.999777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.044080 eV added-field ion interaction -121.622380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14177E+02 rms(broyden)= 0.14177E+02 rms(prec ) = 0.18802E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6229 1.0843 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1230.98581118 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403604.95395912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.83380978 PAW double counting = 56076.49594896 -54402.69070983 entropy T*S EENTRO = 0.00591009 eigenvalues EBANDS = -2248.68657362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -743.51699066 eV energy without entropy = -743.52290075 energy(sigma->0) = -743.51896069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) : 0.2483288E+03 (-0.1076924E+02) number of electron 674.0000013 magnetization 62.7367977 augmentation part 196.3976976 magnetization 50.2094540 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.355096 electrons x Angstroem Tr[quadrupol] -14432.111985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162261 eV added-field ion interaction 69.026273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89993E+01 rms(broyden)= 0.89990E+01 rms(prec ) = 0.10259E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 1.4140 0.3378 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.51628255 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403349.62440073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13530864 PAW double counting = 58041.52764327 -56392.23198609 entropy T*S EENTRO = 0.00918778 eigenvalues EBANDS = -2423.01299812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.18819080 eV energy without entropy = -495.19737858 energy(sigma->0) = -495.19125339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.8635424E+02 (-0.6786912E+01) number of electron 674.0000013 magnetization 60.3934469 augmentation part 201.0699781 magnetization 48.1997305 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.276247 electrons x Angstroem Tr[quadrupol] -14411.284870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002233 eV added-field ion interaction -5.623972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53919E+01 rms(broyden)= 0.53917E+01 rms(prec ) = 0.70230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 1.7154 0.6055 0.3915 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.02606620 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -402735.05381952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83731173 PAW double counting = 60686.61112164 -59065.95478233 entropy T*S EENTRO = 0.00141531 eigenvalues EBANDS = -2852.79403254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.83394762 eV energy without entropy = -408.83536293 energy(sigma->0) = -408.83441939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) : 0.2135400E+02 (-0.3826334E+01) number of electron 674.0000013 magnetization 58.5146189 augmentation part 200.2300541 magnetization 43.8422143 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.922173 electrons x Angstroem Tr[quadrupol] -14432.337497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.108089 eV added-field ion interaction -50.602578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37659E+01 rms(broyden)= 0.37653E+01 rms(prec ) = 0.52916E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.8933 0.5835 0.5415 0.3981 0.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.94160380 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403278.73588235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.83332132 PAW double counting = 61144.95712662 -59517.65716498 entropy T*S EENTRO = 0.01027711 eigenvalues EBANDS = -2250.32200562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.47995221 eV energy without entropy = -387.49022932 energy(sigma->0) = -387.48337791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.9454170E+01 (-0.2434706E+01) number of electron 674.0000013 magnetization 56.9583711 augmentation part 199.3347084 magnetization 41.2400262 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.106170 electrons x Angstroem Tr[quadrupol] -14441.349830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction 3.745318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50926E+01 rms(broyden)= 0.50924E+01 rms(prec ) = 0.66890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 2.1798 0.7221 0.4328 0.4328 0.1302 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.39725947 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403452.56831215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84114671 PAW double counting = 61643.07625169 -60017.99575589 entropy T*S EENTRO = -0.01096844 eigenvalues EBANDS = -2140.16651565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.93412237 eV energy without entropy = -396.92315393 energy(sigma->0) = -396.93046622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9923 total energy-change (2. order) : 0.2151224E+02 (-0.7435186E+00) number of electron 674.0000013 magnetization 56.1171062 augmentation part 200.5318481 magnetization 40.3040856 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.401390 electrons x Angstroem Tr[quadrupol] -14433.930728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004713 eV added-field ion interaction 14.159670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29916E+01 rms(broyden)= 0.29907E+01 rms(prec ) = 0.37676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6358 2.0365 0.6631 0.6631 0.3456 0.3456 0.1289 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.80722783 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403290.11055711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80524107 PAW double counting = 62330.68950395 -60714.35643285 entropy T*S EENTRO = 0.00604059 eigenvalues EBANDS = -2282.75567319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.42187782 eV energy without entropy = -375.42791841 energy(sigma->0) = -375.42389135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.2140526E+00 (-0.3125180E+00) number of electron 674.0000013 magnetization 55.2880095 augmentation part 200.9253046 magnetization 38.9311514 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.408438 electrons x Angstroem Tr[quadrupol] -14430.966777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004880 eV added-field ion interaction 10.752416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25723E+01 rms(broyden)= 0.25723E+01 rms(prec ) = 0.34089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6124 2.0960 0.6536 0.5181 0.5181 0.3779 0.3779 0.1292 0.2284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.39980629 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403219.37489589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.45017376 PAW double counting = 62016.66691216 -60397.19448432 entropy T*S EENTRO = 0.00554545 eigenvalues EBANDS = -2351.65365458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20782523 eV energy without entropy = -375.21337068 energy(sigma->0) = -375.20967371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) : 0.1493321E+01 (-0.1707136E+00) number of electron 674.0000013 magnetization 54.0926463 augmentation part 200.9601634 magnetization 38.2057986 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.310156 electrons x Angstroem Tr[quadrupol] -14428.139038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002814 eV added-field ion interaction 10.941232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15584E+01 rms(broyden)= 0.15583E+01 rms(prec ) = 0.18118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6062 2.1459 0.6659 0.6659 0.6425 0.3764 0.3764 0.1292 0.2269 0.2269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.59068904 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403162.13777551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.03608486 PAW double counting = 62128.14094637 -60509.72928968 entropy T*S EENTRO = -0.01271793 eigenvalues EBANDS = -2404.09521304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.71450400 eV energy without entropy = -373.70178607 energy(sigma->0) = -373.71026469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.2856525E+01 (-0.1242759E+00) number of electron 674.0000013 magnetization 52.0575278 augmentation part 201.0482251 magnetization 36.1306288 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.255356 electrons x Angstroem Tr[quadrupol] -14424.605518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001908 eV added-field ion interaction 7.484320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13030E+01 rms(broyden)= 0.13028E+01 rms(prec ) = 0.14885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6208 2.0941 0.7789 0.7789 0.6372 0.6372 0.3554 0.3554 0.1292 0.2316 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13468338 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403100.93566823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.21553524 PAW double counting = 62253.18751205 -60636.06029199 entropy T*S EENTRO = -0.00617555 eigenvalues EBANDS = -2460.59939602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.57102923 eV energy without entropy = -376.56485367 energy(sigma->0) = -376.56897071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10639 total energy-change (2. order) :-0.5755876E+01 (-0.1329092E+00) number of electron 674.0000013 magnetization 49.8529686 augmentation part 200.8880691 magnetization 34.3869982 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.221296 electrons x Angstroem Tr[quadrupol] -14424.064698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001433 eV added-field ion interaction 4.505243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15027E+01 rms(broyden)= 0.15027E+01 rms(prec ) = 0.18709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 1.9219 1.0924 1.0924 0.6534 0.6534 0.4335 0.3404 0.3404 0.1292 0.2484 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.15608149 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403107.17070288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.43890194 PAW double counting = 62121.76980323 -60502.27663505 entropy T*S EENTRO = -0.01088695 eigenvalues EBANDS = -2456.72623885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32690519 eV energy without entropy = -382.31601824 energy(sigma->0) = -382.32327620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10821 total energy-change (2. order) :-0.3270951E+01 (-0.1336936E+00) number of electron 674.0000013 magnetization 47.2079934 augmentation part 200.5819991 magnetization 31.6628265 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.219834 electrons x Angstroem Tr[quadrupol] -14425.035594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001414 eV added-field ion interaction 3.819587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11574E+01 rms(broyden)= 0.11573E+01 rms(prec ) = 0.14522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 1.8489 1.8489 0.9267 0.6649 0.6649 0.6485 0.3436 0.3436 0.1292 0.2641 0.2265 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.47044417 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403146.60703778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42721959 PAW double counting = 62012.33240171 -60390.49096970 entropy T*S EENTRO = -0.00495083 eigenvalues EBANDS = -2420.21773522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59785617 eV energy without entropy = -385.59290534 energy(sigma->0) = -385.59620589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.4486268E+01 (-0.1166455E+00) number of electron 674.0000013 magnetization 44.9780709 augmentation part 200.3654430 magnetization 30.1292237 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.247413 electrons x Angstroem Tr[quadrupol] -14425.897498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001791 eV added-field ion interaction 4.298763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86341E+00 rms(broyden)= 0.86339E+00 rms(prec ) = 0.10576E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6781 2.0001 2.0001 0.9005 0.6587 0.6587 0.6876 0.3533 0.3533 0.4145 0.1292 0.2377 0.2377 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.94924339 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403174.39583013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.14950826 PAW double counting = 62014.10584362 -60391.58256785 entropy T*S EENTRO = -0.00873456 eigenvalues EBANDS = -2394.79435909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.08412446 eV energy without entropy = -390.07538989 energy(sigma->0) = -390.08121294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10529 total energy-change (2. order) :-0.3336360E+01 (-0.5746507E-01) number of electron 674.0000013 magnetization 41.6728499 augmentation part 200.3748497 magnetization 27.5556107 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.282831 electrons x Angstroem Tr[quadrupol] -14425.921879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002340 eV added-field ion interaction 4.070300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75981E+00 rms(broyden)= 0.75980E+00 rms(prec ) = 0.93542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7009 2.1192 2.1192 0.6915 0.6915 0.8345 0.8345 0.7040 0.3514 0.3514 0.1292 0.3269 0.2498 0.2239 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72023033 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403172.79565414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.53277987 PAW double counting = 62052.31683086 -60430.34765918 entropy T*S EENTRO = -0.01255489 eigenvalues EBANDS = -2396.32722926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.42048451 eV energy without entropy = -393.40792962 energy(sigma->0) = -393.41629954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11501 total energy-change (2. order) :-0.3668916E+01 (-0.1075691E+00) number of electron 674.0000013 magnetization 38.3850441 augmentation part 200.4616237 magnetization 25.5279484 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.302977 electrons x Angstroem Tr[quadrupol] -14426.155522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002685 eV added-field ion interaction 12.495924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72504E+00 rms(broyden)= 0.72504E+00 rms(prec ) = 0.87753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 2.2369 2.2369 1.0045 1.0045 0.7000 0.7000 0.5841 0.5841 0.3475 0.3475 0.1292 0.3067 0.2428 0.2261 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.14550925 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403162.57976558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.85991699 PAW double counting = 62055.55508252 -60434.21149801 entropy T*S EENTRO = -0.01721754 eigenvalues EBANDS = -2415.33420023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.08940070 eV energy without entropy = -397.07218316 energy(sigma->0) = -397.08366152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11797 total energy-change (2. order) :-0.2953987E+01 (-0.1103474E+00) number of electron 674.0000013 magnetization 34.9342911 augmentation part 200.4686218 magnetization 23.3792977 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.290848 electrons x Angstroem Tr[quadrupol] -14426.632981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002475 eV added-field ion interaction 13.731229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67713E+00 rms(broyden)= 0.67713E+00 rms(prec ) = 0.79772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7497 2.3930 2.3930 1.2228 1.2228 0.6797 0.6797 0.6629 0.6629 0.3485 0.3485 0.3362 0.1292 0.2574 0.2512 0.2230 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.38102506 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403164.46774627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.78407439 PAW double counting = 62011.62770350 -60390.18967354 entropy T*S EENTRO = -0.01905475 eigenvalues EBANDS = -2415.65248787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.04338758 eV energy without entropy = -400.02433283 energy(sigma->0) = -400.03703600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11958 total energy-change (2. order) :-0.2876540E+01 (-0.1066938E+00) number of electron 674.0000013 magnetization 30.1922751 augmentation part 200.3623445 magnetization 19.9237946 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.248986 electrons x Angstroem Tr[quadrupol] -14427.474254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001814 eV added-field ion interaction 13.240651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63172E+00 rms(broyden)= 0.63171E+00 rms(prec ) = 0.73247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 3.4470 2.3428 1.4257 1.4257 0.6753 0.6753 0.7130 0.7130 0.4572 0.3494 0.3494 0.1292 0.3004 0.2481 0.2259 0.1848 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.89110857 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403177.43247689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.67566728 PAW double counting = 61950.50470814 -60328.67869909 entropy T*S EENTRO = -0.01765418 eigenvalues EBANDS = -2403.35535324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.91992751 eV energy without entropy = -402.90227333 energy(sigma->0) = -402.91404278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12551 total energy-change (2. order) :-0.3310560E+01 (-0.1534573E+00) number of electron 674.0000013 magnetization 25.9868040 augmentation part 200.1825322 magnetization 17.6955296 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.143559 electrons x Angstroem Tr[quadrupol] -14428.641686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction 6.777587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60688E+00 rms(broyden)= 0.60687E+00 rms(prec ) = 0.69977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8629 4.4321 2.4778 1.4795 1.4795 0.6792 0.6792 0.7272 0.7272 0.5651 0.3493 0.3493 0.1292 0.3083 0.3083 0.2425 0.2256 0.1848 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.42925531 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403201.94456658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.16932083 PAW double counting = 61838.18636464 -60215.64247765 entropy T*S EENTRO = -0.02425521 eigenvalues EBANDS = -2373.89690030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.23048706 eV energy without entropy = -406.20623185 energy(sigma->0) = -406.22240199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12060 total energy-change (2. order) :-0.2446412E+01 (-0.9762802E-01) number of electron 674.0000013 magnetization 24.9640037 augmentation part 200.0656228 magnetization 18.7011094 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.019202 electrons x Angstroem Tr[quadrupol] -14430.057645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.906567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65158E+00 rms(broyden)= 0.65157E+00 rms(prec ) = 0.75935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8180 4.4111 2.4529 1.4736 1.4736 0.6790 0.6790 0.7274 0.7274 0.5680 0.3493 0.3493 0.1292 0.3097 0.3097 0.2431 0.2256 0.1848 0.1892 0.0607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74569266 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403226.01351049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.25171548 PAW double counting = 61719.86057804 -60096.76957519 entropy T*S EENTRO = -0.02654674 eigenvalues EBANDS = -2343.21802493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67689927 eV energy without entropy = -408.65035253 energy(sigma->0) = -408.66805035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.2314751E+00 (-0.7775524E-02) number of electron 674.0000013 magnetization 26.5407773 augmentation part 200.0403292 magnetization 20.7986411 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.068068 electrons x Angstroem Tr[quadrupol] -14430.494396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -3.213571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64850E+00 rms(broyden)= 0.64850E+00 rms(prec ) = 0.75837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 4.5173 2.3223 1.4413 1.4413 0.8568 0.6804 0.6804 0.7411 0.7411 0.6107 0.3492 0.3492 0.1292 0.3425 0.3084 0.2417 0.2278 0.2199 0.1848 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.43856431 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403232.88148876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10378848 PAW double counting = 61691.29763545 -60068.10481501 entropy T*S EENTRO = -0.02460859 eigenvalues EBANDS = -2334.23022216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.90837439 eV energy without entropy = -408.88376580 energy(sigma->0) = -408.90017153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) : 0.7803895E+00 (-0.7122235E-02) number of electron 674.0000013 magnetization 27.9822375 augmentation part 200.0754600 magnetization 21.4068872 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.008281 electrons x Angstroem Tr[quadrupol] -14429.708970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.390935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67447E+00 rms(broyden)= 0.67447E+00 rms(prec ) = 0.79400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8353 4.5307 2.3012 1.5813 1.4272 1.4272 0.6819 0.6819 0.7485 0.7485 0.6166 0.3491 0.3491 0.1292 0.3280 0.3280 0.2388 0.2388 0.2371 0.2259 0.1848 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04320436 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403220.03797442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81827591 PAW double counting = 61735.84745362 -60112.83398433 entropy T*S EENTRO = -0.02668393 eigenvalues EBANDS = -2350.43104798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.12798488 eV energy without entropy = -408.10130095 energy(sigma->0) = -408.11909024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) : 0.6631642E+00 (-0.6354098E-02) number of electron 674.0000013 magnetization 30.6425015 augmentation part 200.1026451 magnetization 23.2616392 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.070892 electrons x Angstroem Tr[quadrupol] -14429.050151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 3.346880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66570E+00 rms(broyden)= 0.66570E+00 rms(prec ) = 0.78703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 4.5456 3.5721 2.3373 1.4023 1.4023 0.6855 0.6855 0.7705 0.7705 0.5576 0.5576 0.3492 0.3492 0.4041 0.1292 0.2977 0.2710 0.2431 0.2256 0.1847 0.1908 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99900427 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403209.42284552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44403180 PAW double counting = 61765.03113636 -60142.08454118 entropy T*S EENTRO = -0.02705752 eigenvalues EBANDS = -2363.89732083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.46482072 eV energy without entropy = -407.43776320 energy(sigma->0) = -407.45580154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11604 total energy-change (2. order) : 0.6960736E+00 (-0.9211441E-02) number of electron 674.0000013 magnetization 34.9369195 augmentation part 200.1221529 magnetization 26.1591311 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.158401 electrons x Angstroem Tr[quadrupol] -14428.070431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000734 eV added-field ion interaction 7.478271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64187E+00 rms(broyden)= 0.64186E+00 rms(prec ) = 0.75862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 6.0167 4.7156 2.3886 1.3940 1.3940 0.6873 0.6873 0.7826 0.7826 0.6683 0.6683 0.5838 0.3492 0.3492 0.3535 0.1292 0.3034 0.2464 0.2464 0.2253 0.1848 0.1890 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.12980825 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403194.68135384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.20367593 PAW double counting = 61790.51805716 -60167.49184131 entropy T*S EENTRO = -0.01916013 eigenvalues EBANDS = -2382.92070503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.76874707 eV energy without entropy = -406.74958694 energy(sigma->0) = -406.76236036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12161 total energy-change (2. order) : 0.4778141E+00 (-0.1344021E-01) number of electron 674.0000013 magnetization 29.1551180 augmentation part 200.1132319 magnetization 18.8931460 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.269126 electrons x Angstroem Tr[quadrupol] -14426.604435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002119 eV added-field ion interaction 11.902723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70627E+00 rms(broyden)= 0.70627E+00 rms(prec ) = 0.81159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 5.3498 2.0676 2.3241 1.4256 1.3937 1.3937 0.6857 0.6857 0.7403 0.7403 0.7159 0.7159 0.5339 0.3492 0.3492 0.3543 0.1292 0.3032 0.2493 0.2446 0.2253 0.1848 0.1892 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.55287536 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403174.86797810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.03796084 PAW double counting = 61814.21843014 -60191.06936306 entropy T*S EENTRO = -0.00682873 eigenvalues EBANDS = -2407.64880138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.29093301 eV energy without entropy = -406.28410428 energy(sigma->0) = -406.28865677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12370 total energy-change (2. order) :-0.1562591E+01 (-0.2273830E-01) number of electron 674.0000013 magnetization 16.9981726 augmentation part 200.0713637 magnetization 8.8383165 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.107073 electrons x Angstroem Tr[quadrupol] -14428.858839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000335 eV added-field ion interaction 4.735581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62193E+00 rms(broyden)= 0.62193E+00 rms(prec ) = 0.71074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0841 8.6437 2.5445 2.5445 2.2839 1.4404 1.4404 0.6847 0.6847 0.8427 0.8427 0.7365 0.7365 0.6124 0.3492 0.3492 0.3659 0.1292 0.3087 0.2967 0.2482 0.2438 0.2254 0.1848 0.1892 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.38751672 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403210.31004132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25206883 PAW double counting = 61751.99369143 -60128.78741951 entropy T*S EENTRO = -0.02138484 eigenvalues EBANDS = -2364.86072746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.85352425 eV energy without entropy = -407.83213941 energy(sigma->0) = -407.84639597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15776 total energy-change (2. order) :-0.3093903E+01 (-0.1540952E+00) number of electron 674.0000013 magnetization 10.1690916 augmentation part 199.7852251 magnetization 7.1680166 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.298663 electrons x Angstroem Tr[quadrupol] -14434.060742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002610 eV added-field ion interaction -11.426877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70408E+00 rms(broyden)= 0.70384E+00 rms(prec ) = 0.75127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 9.7483 2.7317 2.7317 2.3043 1.4417 1.4417 0.6846 0.6846 0.8541 0.8541 0.7256 0.7256 0.6217 0.3492 0.3492 0.3651 0.1292 0.3145 0.2976 0.2488 0.2437 0.2253 0.1848 0.1892 0.1741 0.1456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22278450 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403290.31924997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47922600 PAW double counting = 61569.35844310 -59945.78126781 entropy T*S EENTRO = -0.00274133 eigenvalues EBANDS = -2269.39739344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94742706 eV energy without entropy = -410.94468573 energy(sigma->0) = -410.94651328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14039 total energy-change (2. order) :-0.2027937E+01 (-0.3438702E-01) number of electron 674.0000013 magnetization 10.3002877 augmentation part 199.4740916 magnetization 8.4097656 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.474709 electrons x Angstroem Tr[quadrupol] -14436.386733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006593 eV added-field ion interaction -16.746110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68291E+00 rms(broyden)= 0.68206E+00 rms(prec ) = 0.76015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 9.7508 2.7314 2.7314 2.3038 1.4417 1.4417 0.6845 0.6845 0.8549 0.8549 0.7256 0.7256 0.6211 0.3492 0.3492 0.3652 0.1292 0.3145 0.2976 0.2488 0.2438 0.2253 0.1848 0.1892 0.1741 0.0040 0.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.89956803 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403314.86804100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72463742 PAW double counting = 61463.33071606 -59839.46272593 entropy T*S EENTRO = 0.01771152 eigenvalues EBANDS = -2240.11000187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97536388 eV energy without entropy = -412.99307540 energy(sigma->0) = -412.98126772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10457 total energy-change (2. order) :-0.2472099E+00 (-0.1050677E-02) number of electron 674.0000013 magnetization 10.3281969 augmentation part 199.5577795 magnetization 8.2417359 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.447155 electrons x Angstroem Tr[quadrupol] -14435.385293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005849 eV added-field ion interaction -31.783710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65268E+00 rms(broyden)= 0.65259E+00 rms(prec ) = 0.71039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 9.7508 2.7314 2.7314 2.3038 1.4417 1.4417 0.8549 0.8549 0.6845 0.6845 0.7256 0.7256 0.6211 0.3492 0.3492 0.3652 0.3145 0.2976 0.1292 0.2488 0.2438 0.2253 0.1848 0.1892 0.1741 0.0058 0.0018 0.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.86271194 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403308.77357542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40355888 PAW double counting = 61460.22930112 -59836.33523330 entropy T*S EENTRO = 0.02114403 eigenvalues EBANDS = -2231.12325294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.22257378 eV energy without entropy = -413.24371782 energy(sigma->0) = -413.22962179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.4414553E-01 (-0.2421690E-03) number of electron 674.0000013 magnetization 9.4971441 augmentation part 199.5572089 magnetization 7.4056293 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.431000 electrons x Angstroem Tr[quadrupol] -14435.026622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005434 eV added-field ion interaction -38.351044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64931E+00 rms(broyden)= 0.64930E+00 rms(prec ) = 0.70570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0184 9.8244 2.7540 2.7540 2.3067 1.4404 1.4404 0.8660 0.8660 0.6845 0.6845 0.7255 0.7255 0.6144 0.3492 0.3492 0.2249 0.2249 0.3647 0.3156 0.2966 0.1292 0.2437 0.2493 0.2253 0.1848 0.1892 0.1742 0.1638 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.29579254 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403309.22290201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35818952 PAW double counting = 61462.01014711 -59838.12495518 entropy T*S EENTRO = 0.02042857 eigenvalues EBANDS = -2224.09619176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26671931 eV energy without entropy = -413.28714788 energy(sigma->0) = -413.27352883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12946 total energy-change (2. order) :-0.4709229E+00 (-0.2851470E-02) number of electron 674.0000013 magnetization 9.4164918 augmentation part 199.4939176 magnetization 7.5667244 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.510986 electrons x Angstroem Tr[quadrupol] -14434.923173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007639 eV added-field ion interaction -50.042084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67146E+00 rms(broyden)= 0.67142E+00 rms(prec ) = 0.77206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 10.6175 2.8648 2.8648 2.2807 1.4252 1.4252 0.8595 0.8595 0.6842 0.6842 0.5590 0.5590 0.7052 0.7052 0.6885 0.3491 0.3491 0.3664 0.3115 0.3115 0.1292 0.3123 0.2997 0.2483 0.2434 0.2254 0.1848 0.1892 0.1740 0.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.60254864 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403316.59266059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09694344 PAW double counting = 61455.08399731 -59831.26773822 entropy T*S EENTRO = 0.01905988 eigenvalues EBANDS = -2205.17256461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73764225 eV energy without entropy = -413.75670212 energy(sigma->0) = -413.74399554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16199 total energy-change (2. order) :-0.8497157E+00 (-0.2467013E-01) number of electron 674.0000013 magnetization 8.9280384 augmentation part 199.5971391 magnetization 6.8957157 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.640845 electrons x Angstroem Tr[quadrupol] -14433.966937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012014 eV added-field ion interaction -66.583554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79748E+00 rms(broyden)= 0.79744E+00 rms(prec ) = 0.10466E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 11.3674 3.0463 3.0463 2.2282 1.4194 1.4194 0.7176 0.7176 0.8616 0.8616 0.6849 0.6849 0.7036 0.7036 0.6603 0.3492 0.3492 0.3337 0.3337 0.3677 0.1292 0.3221 0.2981 0.2708 0.2472 0.2436 0.2254 0.1848 0.1892 0.1740 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.05670262 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403309.66078114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80075936 PAW double counting = 61470.99083479 -59847.53879234 entropy T*S EENTRO = 0.01384765 eigenvalues EBANDS = -2195.74270075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58735792 eV energy without entropy = -414.60120557 energy(sigma->0) = -414.59197380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16396 total energy-change (2. order) :-0.5042250E-03 (-0.3702174E-01) number of electron 674.0000013 magnetization 6.4850343 augmentation part 199.6124382 magnetization 4.4892705 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.797498 electrons x Angstroem Tr[quadrupol] -14435.028752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018606 eV added-field ion interaction -54.306672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96045E+00 rms(broyden)= 0.96044E+00 rms(prec ) = 0.13281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 12.0929 3.1776 3.1776 2.2109 1.4438 1.4438 0.8625 0.8625 0.8735 0.8735 0.6853 0.6853 0.6940 0.6940 0.6018 0.3766 0.3766 0.3492 0.3492 0.1292 0.3610 0.3383 0.2994 0.2994 0.2254 0.2462 0.2430 0.2386 0.1848 0.1892 0.1740 0.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.32699241 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403311.72267439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28664370 PAW double counting = 61508.39871989 -59885.40175967 entropy T*S EENTRO = 0.00959611 eigenvalues EBANDS = -2205.97815208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58786214 eV energy without entropy = -414.59745825 energy(sigma->0) = -414.59106085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16218 total energy-change (2. order) : 0.6594675E+00 (-0.5671537E-01) number of electron 674.0000013 magnetization 3.9016894 augmentation part 199.5949534 magnetization 2.3355610 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.857206 electrons x Angstroem Tr[quadrupol] -14435.589221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021497 eV added-field ion interaction -71.160403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85811E+00 rms(broyden)= 0.85810E+00 rms(prec ) = 0.11636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 13.7834 3.1705 3.1705 2.1840 1.5158 1.5158 1.0437 1.0437 0.8313 0.8313 0.6845 0.6845 0.6631 0.6631 0.5787 0.4434 0.4434 0.3492 0.3492 0.3729 0.3729 0.3542 0.1292 0.3082 0.2934 0.2477 0.2437 0.2254 0.1848 0.1892 0.1740 0.1975 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.47037174 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403327.54257180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53292571 PAW double counting = 61505.88933167 -59883.03249103 entropy T*S EENTRO = 0.01154320 eigenvalues EBANDS = -2172.75027603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92839464 eV energy without entropy = -413.93993784 energy(sigma->0) = -413.93224238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16829 total energy-change (2. order) : 0.1846911E+01 (-0.2946196E+00) number of electron 674.0000013 magnetization 4.1213843 augmentation part 199.6314093 magnetization 2.9478329 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.847693 electrons x Angstroem Tr[quadrupol] -14436.757053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021022 eV added-field ion interaction -70.370648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69476E+00 rms(broyden)= 0.69472E+00 rms(prec ) = 0.84958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 14.0331 3.1731 3.1731 2.1654 1.5192 1.5192 1.0773 1.0773 0.6841 0.6841 0.8143 0.7360 0.7360 0.6135 0.6135 0.4637 0.4637 0.3492 0.3492 0.3756 0.3756 0.3610 0.3138 0.2975 0.1292 0.2471 0.2450 0.2260 0.2277 0.1848 0.1892 0.1740 0.1536 0.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.26060065 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403333.52214322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75743622 PAW double counting = 61495.07347770 -59872.32952405 entropy T*S EENTRO = 0.00987193 eigenvalues EBANDS = -2165.82397461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08148349 eV energy without entropy = -412.09135542 energy(sigma->0) = -412.08477413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14634 total energy-change (2. order) :-0.3191150E-01 (-0.1066916E-01) number of electron 674.0000013 magnetization 4.5004056 augmentation part 199.6620688 magnetization 3.3105378 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.757747 electrons x Angstroem Tr[quadrupol] -14436.573906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016798 eV added-field ion interaction -62.903845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62037E+00 rms(broyden)= 0.62036E+00 rms(prec ) = 0.72087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 14.1893 3.2260 3.2260 2.1635 1.4933 1.4933 1.0603 1.0603 0.6839 0.6839 0.8327 0.7773 0.7773 0.4850 0.4850 0.5761 0.5761 0.3492 0.3492 0.3081 0.3081 0.1292 0.3133 0.3133 0.3375 0.3237 0.2865 0.2480 0.2440 0.2254 0.1848 0.1892 0.1740 0.1781 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.73162869 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403319.39245314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32582830 PAW double counting = 61499.91822782 -59877.27639564 entropy T*S EENTRO = 0.01186033 eigenvalues EBANDS = -2186.92486323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.11339499 eV energy without entropy = -412.12525532 energy(sigma->0) = -412.11734843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13009 total energy-change (2. order) :-0.6441214E+00 (-0.4656349E-02) number of electron 674.0000013 magnetization 4.9021739 augmentation part 199.6772413 magnetization 3.6505500 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.733274 electrons x Angstroem Tr[quadrupol] -14435.747982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015730 eV added-field ion interaction -65.247826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62124E+00 rms(broyden)= 0.62124E+00 rms(prec ) = 0.76028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 15.5759 3.3972 3.3972 2.1232 1.4685 1.4685 1.1687 1.1687 0.9163 0.9163 0.7722 0.7722 0.6867 0.6867 0.7063 0.7063 0.5720 0.4370 0.4370 0.3492 0.3492 0.3815 0.3815 0.3597 0.1292 0.3014 0.3014 0.2254 0.2477 0.2443 0.2388 0.1848 0.1892 0.1740 0.1551 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.38871510 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403307.98003292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82556834 PAW double counting = 61503.71308492 -59881.05191031 entropy T*S EENTRO = 0.01114230 eigenvalues EBANDS = -2196.15685570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75751637 eV energy without entropy = -412.76865868 energy(sigma->0) = -412.76123047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15487 total energy-change (2. order) : 0.5535943E+00 (-0.1432599E-01) number of electron 674.0000013 magnetization 5.1187680 augmentation part 199.7200347 magnetization 3.7616369 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.606473 electrons x Angstroem Tr[quadrupol] -14434.542817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010760 eV added-field ion interaction -55.774419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59840E+00 rms(broyden)= 0.59839E+00 rms(prec ) = 0.74430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 16.2471 3.4966 3.4966 2.0852 1.4405 1.4405 1.3336 1.3336 0.9819 0.9819 0.7764 0.7764 0.6870 0.6870 0.7028 0.7028 0.5898 0.4390 0.4390 0.3492 0.3492 0.3857 0.3857 0.3638 0.1292 0.3269 0.2936 0.2936 0.2254 0.2470 0.2470 0.2423 0.1848 0.1892 0.1740 0.1551 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.86709120 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403270.24149335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92020576 PAW double counting = 61520.38559909 -59897.76306101 entropy T*S EENTRO = 0.01366597 eigenvalues EBANDS = -2242.87870164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20392208 eV energy without entropy = -412.21758805 energy(sigma->0) = -412.20847740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15252 total energy-change (2. order) : 0.3438019E+00 (-0.9698408E-02) number of electron 674.0000013 magnetization 4.9355019 augmentation part 199.7585816 magnetization 3.5311593 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.451878 electrons x Angstroem Tr[quadrupol] -14433.751928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005974 eV added-field ion interaction -42.905281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49551E+00 rms(broyden)= 0.49551E+00 rms(prec ) = 0.59708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 17.5646 3.4949 3.4949 1.9936 1.4813 1.4813 1.3965 1.3965 1.0845 1.0845 0.8135 0.8135 0.6868 0.6868 0.6756 0.6756 0.6019 0.4448 0.4448 0.4809 0.4809 0.3492 0.3492 0.3771 0.3682 0.1292 0.3010 0.3010 0.2592 0.2482 0.2437 0.2253 0.2239 0.1848 0.1892 0.1740 0.1551 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.74101631 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403236.19472737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90711058 PAW double counting = 61536.37880268 -59913.86630917 entropy T*S EENTRO = 0.01535679 eigenvalues EBANDS = -2289.33414188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86012016 eV energy without entropy = -411.87547695 energy(sigma->0) = -411.86523909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15894 total energy-change (2. order) : 0.3703516E+00 (-0.1402289E-01) number of electron 674.0000013 magnetization 3.3944304 augmentation part 200.1476024 magnetization 2.6914934 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.275565 electrons x Angstroem Tr[quadrupol] -14432.903565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002221 eV added-field ion interaction -24.520161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59316E+00 rms(broyden)= 0.59158E+00 rms(prec ) = 0.60001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 18.7105 3.2707 3.2707 1.9302 1.5862 1.5862 1.4124 1.4124 1.0858 1.0858 0.7710 0.7710 0.6868 0.6868 0.6926 0.6926 0.5862 0.4424 0.4424 0.4738 0.4738 0.3492 0.3492 0.4180 0.3696 0.3042 0.3042 0.1292 0.2678 0.2475 0.2443 0.2255 0.2288 0.1848 0.1892 0.1740 0.1551 0.1666 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.12988849 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403190.80857486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64919436 PAW double counting = 61556.53619153 -59934.30877428 entropy T*S EENTRO = 0.00464035 eigenvalues EBANDS = -2352.18510604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48976855 eV energy without entropy = -411.49440890 energy(sigma->0) = -411.49131533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14539 total energy-change (2. order) :-0.1285209E+01 (-0.3877617E-01) number of electron 674.0000013 magnetization 3.3564720 augmentation part 200.2007651 magnetization 3.0993879 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.250832 electrons x Angstroem Tr[quadrupol] -14433.313617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001841 eV added-field ion interaction -22.319396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58921E+00 rms(broyden)= 0.58898E+00 rms(prec ) = 0.60451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 18.7524 3.2575 3.2575 1.9305 1.5621 1.5621 1.4281 1.4281 1.0721 1.0721 0.7611 0.7611 0.6868 0.6868 0.6876 0.6876 0.5835 0.4423 0.4423 0.4753 0.4753 0.3492 0.3492 0.4176 0.3694 0.3036 0.3036 0.1292 0.1105 0.1105 0.2635 0.2476 0.2442 0.2254 0.2254 0.1848 0.1892 0.1740 0.1551 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.33103404 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403191.39990751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91042696 PAW double counting = 61552.97797602 -59930.79883074 entropy T*S EENTRO = 0.00411141 eigenvalues EBANDS = -2354.29255961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.77497754 eV energy without entropy = -412.77908895 energy(sigma->0) = -412.77634801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8530215E-01 (-0.4941928E-03) number of electron 674.0000013 magnetization 3.4220572 augmentation part 200.1989237 magnetization 3.1771062 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.253890 electrons x Angstroem Tr[quadrupol] -14433.363361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001886 eV added-field ion interaction -22.591491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58554E+00 rms(broyden)= 0.58553E+00 rms(prec ) = 0.60147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 18.9371 3.2628 3.2628 1.9057 1.5047 1.5047 1.4960 1.4960 1.0218 1.0218 0.7997 0.7997 0.6886 0.6886 0.6995 0.6995 0.6096 0.4481 0.4481 0.4488 0.4488 0.3492 0.3492 0.2677 0.2677 0.4051 0.3693 0.3015 0.3015 0.1292 0.2585 0.2476 0.2445 0.2254 0.2310 0.1848 0.1892 0.1740 0.1668 0.1551 0.1399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.05889369 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403192.48995706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84407456 PAW double counting = 61552.62711870 -59930.44588910 entropy T*S EENTRO = 0.00411043 eigenvalues EBANDS = -2352.95140280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86027969 eV energy without entropy = -412.86439012 energy(sigma->0) = -412.86164983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) :-0.1869491E+00 (-0.3822776E-02) number of electron 674.0000013 magnetization 3.3937027 augmentation part 200.1948657 magnetization 3.1477790 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.249856 electrons x Angstroem Tr[quadrupol] -14433.315418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction -22.232581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59123E+00 rms(broyden)= 0.59122E+00 rms(prec ) = 0.60960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 19.2738 3.2255 3.2255 1.8967 1.5199 1.5199 1.4607 1.4607 1.0133 1.0133 0.8839 0.8839 0.6867 0.6867 0.6925 0.6925 0.5043 0.5043 0.5964 0.4463 0.4463 0.5138 0.5138 0.3492 0.3492 0.4057 0.3651 0.1292 0.3079 0.3011 0.2878 0.2473 0.2445 0.2254 0.2350 0.2350 0.1848 0.1892 0.1740 0.1669 0.1550 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.41786313 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403190.43462747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75991850 PAW double counting = 61568.94800391 -59946.80163993 entropy T*S EENTRO = 0.00413398 eigenvalues EBANDS = -2355.43365281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04722878 eV energy without entropy = -413.05136276 energy(sigma->0) = -413.04860678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12856 total energy-change (2. order) :-0.3451672E+00 (-0.1409420E-01) number of electron 674.0000013 magnetization 3.2404478 augmentation part 200.1957745 magnetization 3.0050337 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.257895 electrons x Angstroem Tr[quadrupol] -14433.297310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001946 eV added-field ion interaction -22.947876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59693E+00 rms(broyden)= 0.59692E+00 rms(prec ) = 0.61545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 19.3322 3.2102 3.2102 1.8975 1.5187 1.5187 1.4321 1.4321 1.0173 1.0173 0.8950 0.8950 0.6073 0.6073 0.6863 0.6863 0.6879 0.6879 0.5928 0.4450 0.4450 0.5126 0.5126 0.3492 0.3492 0.4067 0.3653 0.1292 0.3020 0.3020 0.2618 0.2618 0.2582 0.2448 0.2473 0.2255 0.2300 0.1848 0.1892 0.1740 0.1669 0.1551 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.70244929 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403189.28465936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58533416 PAW double counting = 61588.58552818 -59966.49496979 entropy T*S EENTRO = 0.00401755 eigenvalues EBANDS = -2355.98286789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39239595 eV energy without entropy = -413.39641350 energy(sigma->0) = -413.39373513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12610 total energy-change (2. order) :-0.3220697E+00 (-0.1253072E-01) number of electron 674.0000013 magnetization 2.9813429 augmentation part 200.1893868 magnetization 2.7870535 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.280769 electrons x Angstroem Tr[quadrupol] -14433.467571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002306 eV added-field ion interaction -24.983239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59004E+00 rms(broyden)= 0.59004E+00 rms(prec ) = 0.60928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1369 19.5127 3.1622 3.1622 1.8876 1.5150 1.5150 1.3211 1.3211 0.9965 0.9965 1.0528 1.0528 0.8274 0.8274 0.6845 0.6845 0.6784 0.6784 0.6026 0.5373 0.5373 0.4450 0.4450 0.4383 0.4383 0.3492 0.3492 0.4093 0.3693 0.1292 0.3027 0.3027 0.2853 0.2471 0.2446 0.2254 0.2356 0.2356 0.1848 0.1892 0.1740 0.1669 0.1551 0.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.66672527 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403194.47230647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45484538 PAW double counting = 61598.38711594 -59976.31679813 entropy T*S EENTRO = 0.00402644 eigenvalues EBANDS = -2348.93084591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71446560 eV energy without entropy = -413.71849204 energy(sigma->0) = -413.71580775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14982 total energy-change (2. order) :-0.5264694E+00 (-0.4110447E-01) number of electron 674.0000013 magnetization 8.4197684 augmentation part 200.1727726 magnetization 8.2970589 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.347557 electrons x Angstroem Tr[quadrupol] -14433.891403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003534 eV added-field ion interaction -29.889186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56417E+00 rms(broyden)= 0.56415E+00 rms(prec ) = 0.57996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 14.2190 2.8511 2.8511 1.5478 1.5478 1.6335 1.6335 0.6969 0.6969 0.8953 0.8953 0.7814 0.7814 0.9286 0.9286 0.8310 0.3374 0.3374 0.5612 0.5612 0.4014 0.4014 0.4077 0.4077 0.3693 0.1171 0.3308 0.2988 0.2870 0.2870 0.1457 0.1639 0.1639 0.1892 0.1847 0.1740 0.2284 0.2458 0.2427 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.75955127 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403207.30043592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24274023 PAW double counting = 61624.57373108 -60002.57535121 entropy T*S EENTRO = 0.00440066 eigenvalues EBANDS = -2331.43834302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24093501 eV energy without entropy = -414.24533568 energy(sigma->0) = -414.24240190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17760 total energy-change (2. order) : 0.7360408E-01 (-0.9249294E-01) number of electron 674.0000013 magnetization 6.7355227 augmentation part 200.1784347 magnetization 5.6951645 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.202179 electrons x Angstroem Tr[quadrupol] -14431.958673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001196 eV added-field ion interaction -16.783783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60505E+00 rms(broyden)= 0.60503E+00 rms(prec ) = 0.60822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0220 15.2429 1.7231 1.7231 2.2175 2.2175 2.0284 2.0284 0.7592 0.7592 0.8036 0.8036 0.9535 0.9101 0.9101 0.8213 0.8213 0.5733 0.5733 0.3023 0.3023 0.4128 0.4128 0.4287 0.3099 0.3099 0.3552 0.1455 0.1455 0.3287 0.2959 0.2959 0.1562 0.1562 0.2456 0.2456 0.2287 0.2360 0.1699 0.1739 0.1867 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.86729165 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403170.63821690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56224670 PAW double counting = 61805.67227588 -60184.43694741 entropy T*S EENTRO = 0.01297496 eigenvalues EBANDS = -2380.69972770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16733093 eV energy without entropy = -414.18030589 energy(sigma->0) = -414.17165592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14620 total energy-change (2. order) :-0.1652258E+00 (-0.7915539E-02) number of electron 674.0000013 magnetization 6.6298887 augmentation part 200.1978771 magnetization 5.8235516 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.225419 electrons x Angstroem Tr[quadrupol] -14432.334706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001487 eV added-field ion interaction -18.713013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53619E+00 rms(broyden)= 0.53619E+00 rms(prec ) = 0.53852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 15.2837 2.3080 2.3080 1.7192 1.7192 1.9600 1.9600 0.7664 0.7664 0.8271 0.8271 0.9786 0.8987 0.8987 0.8209 0.8209 0.5646 0.5646 0.3640 0.3640 0.4042 0.4042 0.0780 0.0780 0.4266 0.3527 0.3527 0.3099 0.3099 0.2982 0.2982 0.1460 0.2459 0.2459 0.2360 0.2287 0.1590 0.1683 0.1741 0.1866 0.1904 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.93777131 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403173.93186812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44298572 PAW double counting = 61807.81307071 -60186.67161902 entropy T*S EENTRO = 0.00776623 eigenvalues EBANDS = -2375.42343547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33255675 eV energy without entropy = -414.34032298 energy(sigma->0) = -414.33514549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11148 total energy-change (2. order) : 0.2591328E-01 (-0.2363770E-03) number of electron 674.0000013 magnetization 6.1247432 augmentation part 200.1986466 magnetization 5.3344519 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.224258 electrons x Angstroem Tr[quadrupol] -14432.330711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001471 eV added-field ion interaction -18.616670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52906E+00 rms(broyden)= 0.52906E+00 rms(prec ) = 0.53148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0124 15.4423 2.4153 2.4153 1.7197 1.7197 1.8496 1.8496 0.8895 0.8895 0.7676 0.7676 0.9909 0.8429 0.8429 0.9028 0.9028 0.3990 0.3990 0.5555 0.5555 0.3958 0.3958 0.4323 0.4323 0.4354 0.1017 0.3689 0.3689 0.3530 0.3221 0.2969 0.2969 0.1485 0.1612 0.1659 0.1740 0.1851 0.1892 0.2290 0.2465 0.2399 0.2399 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.03412920 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403173.41358742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48663794 PAW double counting = 61808.60380760 -60187.47074893 entropy T*S EENTRO = 0.00736344 eigenvalues EBANDS = -2376.04701720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30664346 eV energy without entropy = -414.31400690 energy(sigma->0) = -414.30909794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14604 total energy-change (2. order) :-0.1971770E+00 (-0.8771603E-02) number of electron 674.0000013 magnetization 4.3202365 augmentation part 200.2096590 magnetization 3.6069943 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.201748 electrons x Angstroem Tr[quadrupol] -14432.209089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001191 eV added-field ion interaction -14.942192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49823E+00 rms(broyden)= 0.49823E+00 rms(prec ) = 0.50128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 16.9596 2.4979 2.4979 1.8165 1.8165 1.7441 1.7441 1.3689 1.3689 1.0821 0.8891 0.8891 0.9153 0.9153 0.5686 0.5686 0.5624 0.5624 0.5870 0.5870 0.5655 0.5382 0.3856 0.3856 0.4355 0.4017 0.4017 0.1054 0.3600 0.3400 0.1476 0.1612 0.1659 0.1740 0.1850 0.1891 0.2999 0.2999 0.2963 0.2287 0.2409 0.2409 0.2469 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.70888808 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403163.95093064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39737557 PAW double counting = 61808.01490616 -60186.89689121 entropy T*S EENTRO = 0.00615621 eigenvalues EBANDS = -2389.27609650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50382043 eV energy without entropy = -414.50997664 energy(sigma->0) = -414.50587250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17136 total energy-change (2. order) :-0.5121508E+00 (-0.9310170E-02) number of electron 674.0000013 magnetization 2.0450809 augmentation part 200.2498908 magnetization 1.6550524 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.142610 electrons x Angstroem Tr[quadrupol] -14431.426634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000595 eV added-field ion interaction -10.136735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42236E+00 rms(broyden)= 0.42234E+00 rms(prec ) = 0.42932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9215 10.5337 2.2196 2.2196 2.0589 1.7012 1.7012 1.0171 1.0171 0.8238 0.8238 1.0769 1.0769 0.8173 0.8173 0.7368 0.7368 0.7864 0.6029 0.5494 0.0237 0.3403 0.3403 0.4419 0.4419 0.1372 0.3809 0.3599 0.1567 0.3118 0.3118 0.3027 0.2870 0.1669 0.1739 0.1892 0.2100 0.2341 0.2463 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51494053 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403132.12358220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87133478 PAW double counting = 61784.32661820 -60163.27905839 entropy T*S EENTRO = 0.00258153 eigenvalues EBANDS = -2425.82157759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01597126 eV energy without entropy = -415.01855278 energy(sigma->0) = -415.01683176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17502 total energy-change (2. order) :-0.1106845E+00 (-0.1432097E-01) number of electron 674.0000013 magnetization 0.7473905 augmentation part 200.2857923 magnetization 0.7727268 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.096570 electrons x Angstroem Tr[quadrupol] -14431.035918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction -6.864220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35152E+00 rms(broyden)= 0.35150E+00 rms(prec ) = 0.39208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 11.1725 2.1940 2.1940 2.2038 1.6585 1.6585 1.0974 1.0974 1.1744 1.1744 0.6818 0.6818 0.8198 0.8198 0.7485 0.7485 0.7056 0.6235 0.3792 0.3792 0.0237 0.4759 0.4759 0.4568 0.4568 0.3840 0.3599 0.1316 0.1577 0.1667 0.1740 0.1892 0.3122 0.2095 0.3001 0.2866 0.2702 0.2341 0.2464 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.78777804 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403109.58826100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71240966 PAW double counting = 61771.43699997 -60150.47524065 entropy T*S EENTRO = 0.00143701 eigenvalues EBANDS = -2451.49455068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12665574 eV energy without entropy = -415.12809276 energy(sigma->0) = -415.12713475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15860 total energy-change (2. order) : 0.2573960E+00 (-0.5068193E-02) number of electron 674.0000013 magnetization 0.1637574 augmentation part 200.2911017 magnetization 0.4396552 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.151300 electrons x Angstroem Tr[quadrupol] -14431.280027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000670 eV added-field ion interaction -10.754372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31341E+00 rms(broyden)= 0.31340E+00 rms(prec ) = 0.34506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 11.3051 2.4058 2.2591 2.2591 1.7155 1.7155 1.0811 1.0811 1.1281 1.1281 0.8839 0.8839 0.6353 0.6353 0.7354 0.7354 0.6701 0.6701 0.3505 0.3505 0.4545 0.4545 0.0232 0.4931 0.4157 0.4157 0.1350 0.3586 0.3586 0.1582 0.1667 0.1738 0.1892 0.2105 0.3036 0.3036 0.2935 0.2825 0.2464 0.2351 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.89722962 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403115.19187626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90831592 PAW double counting = 61774.21277922 -60153.29209281 entropy T*S EENTRO = 0.00341889 eigenvalues EBANDS = -2441.89980622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86925975 eV energy without entropy = -414.87267864 energy(sigma->0) = -414.87039938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15037 total energy-change (2. order) :-0.3809857E-01 (-0.5899612E-02) number of electron 674.0000013 magnetization 0.2647146 augmentation part 200.2885176 magnetization 0.6368224 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.178338 electrons x Angstroem Tr[quadrupol] -14431.448523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000930 eV added-field ion interaction -12.144156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33239E+00 rms(broyden)= 0.33239E+00 rms(prec ) = 0.36855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 11.9512 2.4043 2.2860 2.2860 1.6907 1.6907 1.0778 1.0778 1.1412 1.1412 0.8635 0.8635 0.6301 0.6301 0.7423 0.7423 0.7010 0.6535 0.4825 0.4825 0.3713 0.3713 0.4937 0.0437 0.0437 0.4087 0.4087 0.1148 0.3604 0.3604 0.1594 0.1741 0.1669 0.1892 0.3058 0.3058 0.2957 0.2820 0.2135 0.2431 0.2431 0.2459 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.50718489 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403118.26100650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84449887 PAW double counting = 61786.31131360 -60165.38856788 entropy T*S EENTRO = 0.00458403 eigenvalues EBANDS = -2437.41813724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90735833 eV energy without entropy = -414.91194236 energy(sigma->0) = -414.90888634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10948 total energy-change (2. order) : 0.6858319E-01 (-0.1024122E-03) number of electron 674.0000013 magnetization 0.3825787 augmentation part 200.2859293 magnetization 0.7320027 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.177098 electrons x Angstroem Tr[quadrupol] -14431.425559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000918 eV added-field ion interaction -12.059682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33184E+00 rms(broyden)= 0.33184E+00 rms(prec ) = 0.36812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9316 12.4074 2.4035 2.3052 2.3052 1.6836 1.6836 1.1169 1.1169 1.1433 1.1433 0.6277 0.6277 0.8714 0.8714 0.6467 0.6467 0.7385 0.7385 0.6902 0.6551 0.5040 0.5040 0.0300 0.4766 0.1409 0.1409 0.4052 0.4052 0.3544 0.3544 0.1621 0.1676 0.1737 0.3028 0.3028 0.1888 0.2064 0.2064 0.2888 0.2818 0.2473 0.2445 0.2445 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.59167156 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403118.22163641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91431435 PAW double counting = 61788.00074851 -60167.07071218 entropy T*S EENTRO = 0.00427367 eigenvalues EBANDS = -2437.55020652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83877514 eV energy without entropy = -414.84304881 energy(sigma->0) = -414.84019969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10659 total energy-change (2. order) :-0.6191359E-02 (-0.4756385E-04) number of electron 674.0000013 magnetization 0.8370882 augmentation part 200.2823251 magnetization 1.1589517 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.171990 electrons x Angstroem Tr[quadrupol] -14431.377655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000865 eV added-field ion interaction -11.711890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32803E+00 rms(broyden)= 0.32803E+00 rms(prec ) = 0.36497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 10.0472 2.4684 2.4684 2.3465 1.6723 1.6723 1.0482 1.0482 0.7395 0.7395 0.8314 0.8314 0.7463 0.7463 0.7535 0.7535 0.6295 0.5905 0.5905 0.0218 0.4908 0.4908 0.3069 0.3069 0.3849 0.3703 0.3763 0.1512 0.1512 0.1897 0.1737 0.1667 0.3055 0.3055 0.2914 0.2362 0.2362 0.2499 0.2499 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.93951513 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403117.39851494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91319005 PAW double counting = 61786.29334759 -60165.35259248 entropy T*S EENTRO = 0.00389689 eigenvalues EBANDS = -2438.73658063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84496650 eV energy without entropy = -414.84886339 energy(sigma->0) = -414.84626546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16266 total energy-change (2. order) :-0.2247210E+00 (-0.2129628E-02) number of electron 674.0000013 magnetization 0.4934150 augmentation part 200.2654302 magnetization 0.6727955 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.136429 electrons x Angstroem Tr[quadrupol] -14431.034725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000545 eV added-field ion interaction -9.290319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29795E+00 rms(broyden)= 0.29794E+00 rms(prec ) = 0.34100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9231 10.5145 2.5887 2.5887 2.2905 1.6704 1.6704 1.1273 1.1273 0.9397 0.9397 0.6625 0.6625 0.7332 0.7332 0.7579 0.7579 0.6615 0.6615 0.6395 0.0218 0.3409 0.3409 0.5041 0.4733 0.4733 0.3770 0.3564 0.1406 0.1566 0.1739 0.1667 0.1896 0.3063 0.3017 0.3017 0.2742 0.2373 0.2373 0.2551 0.2451 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.36140705 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403110.48590276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71295419 PAW double counting = 61754.22084277 -60133.16063811 entropy T*S EENTRO = 0.00234187 eigenvalues EBANDS = -2448.21346441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06968751 eV energy without entropy = -415.07202938 energy(sigma->0) = -415.07046813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16512 total energy-change (2. order) :-0.2256063E+00 (-0.1583580E-02) number of electron 674.0000013 magnetization 0.8615965 augmentation part 200.2465887 magnetization 1.0619197 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.191400 electrons x Angstroem Tr[quadrupol] -14431.325613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001072 eV added-field ion interaction -13.033650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25440E+00 rms(broyden)= 0.25440E+00 rms(prec ) = 0.29470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 10.7283 2.9217 2.9217 1.6376 1.6376 2.1370 1.2809 1.2809 0.9906 0.9906 0.6327 0.6327 0.8504 0.8504 0.8054 0.8054 0.7183 0.7183 0.6256 0.0222 0.3585 0.3585 0.5285 0.4882 0.4882 0.3778 0.3715 0.3715 0.1365 0.1578 0.1875 0.1739 0.1667 0.3105 0.3028 0.2883 0.2365 0.2365 0.2478 0.2478 0.2563 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.61754883 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403119.66861741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43056942 PAW double counting = 61717.97107718 -60096.84085363 entropy T*S EENTRO = 0.00234878 eigenvalues EBANDS = -2435.30013889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29529384 eV energy without entropy = -415.29764261 energy(sigma->0) = -415.29607676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17564 total energy-change (2. order) :-0.4445606E+00 (-0.6047815E-02) number of electron 674.0000013 magnetization 1.3845916 augmentation part 200.2004746 magnetization 1.4364944 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.302474 electrons x Angstroem Tr[quadrupol] -14431.495390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002677 eV added-field ion interaction -20.597358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13476E+00 rms(broyden)= 0.13474E+00 rms(prec ) = 0.13711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 10.7677 2.8214 2.8214 1.6018 1.6018 1.8142 1.8142 1.3482 1.3482 0.9890 0.9890 0.6166 0.6166 0.8680 0.7192 0.7192 0.7252 0.7252 0.6698 0.5481 0.5481 0.0207 0.3518 0.3518 0.4792 0.4792 0.3724 0.3724 0.1398 0.3380 0.1575 0.1667 0.1740 0.1874 0.3061 0.3061 0.2860 0.2355 0.2355 0.2459 0.2459 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.05223604 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403133.94126457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88741191 PAW double counting = 61660.94910318 -60039.68604751 entropy T*S EENTRO = 0.00072576 eigenvalues EBANDS = -2413.49479112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73985441 eV energy without entropy = -415.74058017 energy(sigma->0) = -415.74009633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16750 total energy-change (2. order) :-0.4453413E+00 (-0.3609878E-02) number of electron 674.0000013 magnetization 1.1781766 augmentation part 200.1834741 magnetization 1.1012812 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.333148 electrons x Angstroem Tr[quadrupol] -14431.294021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003247 eV added-field ion interaction -22.686110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92170E-01 rms(broyden)= 0.92162E-01 rms(prec ) = 0.10755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9549 10.7725 2.8241 2.8241 2.2689 2.2689 1.6057 1.6057 1.3042 1.3042 0.9501 0.9501 0.6168 0.6168 0.8988 0.7900 0.7900 0.7168 0.7168 0.7151 0.5604 0.5604 0.0220 0.3533 0.3533 0.4831 0.4831 0.4181 0.3720 0.3720 0.1389 0.1575 0.1667 0.1739 0.1873 0.3233 0.3097 0.3048 0.2833 0.2276 0.2491 0.2491 0.2476 0.2390 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.96291420 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403133.66209837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43089476 PAW double counting = 61632.36066234 -60011.01401456 entropy T*S EENTRO = 0.00026468 eigenvalues EBANDS = -2411.75659061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18519568 eV energy without entropy = -416.18546036 energy(sigma->0) = -416.18528391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14863 total energy-change (2. order) :-0.8895878E-02 (-0.6484263E-03) number of electron 674.0000013 magnetization 0.9448543 augmentation part 200.1967274 magnetization 0.8930406 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.330627 electrons x Angstroem Tr[quadrupol] -14431.455480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003198 eV added-field ion interaction -12.649845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83277E-01 rms(broyden)= 0.83272E-01 rms(prec ) = 0.10581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 2.9569 2.9569 2.7326 2.7326 1.6530 1.6530 1.3634 1.3634 0.6866 0.6866 0.8171 0.8171 0.9837 0.7593 0.7593 0.7812 0.7812 0.3774 0.3774 0.6055 0.6055 0.0287 0.4948 0.4315 0.4315 0.4515 0.3897 0.1378 0.1586 0.1768 0.1667 0.3174 0.2253 0.2377 0.2377 0.2585 0.2585 0.2954 0.2872 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.99922803 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403124.48990095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39036225 PAW double counting = 61618.00926404 -59996.63265053 entropy T*S EENTRO = 0.00047710 eigenvalues EBANDS = -2430.96364339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19409156 eV energy without entropy = -416.19456866 energy(sigma->0) = -416.19425059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15270 total energy-change (2. order) :-0.3681987E-03 (-0.6787833E-03) number of electron 674.0000013 magnetization 0.5600398 augmentation part 200.1970685 magnetization 0.5105721 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.321710 electrons x Angstroem Tr[quadrupol] -14430.942946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003028 eV added-field ion interaction -16.148126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85363E-01 rms(broyden)= 0.85358E-01 rms(prec ) = 0.10512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8045 3.2572 3.2572 2.6146 2.6146 1.6603 1.6603 1.4147 1.4147 0.6802 0.6802 0.8976 0.8976 0.8743 0.8743 0.7565 0.7565 0.7527 0.7527 0.7409 0.3717 0.3717 0.0345 0.4984 0.4984 0.4337 0.4337 0.4051 0.1380 0.1587 0.1667 0.1766 0.3506 0.2192 0.3092 0.2973 0.2973 0.2378 0.2378 0.2571 0.2571 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.50111666 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403116.73511990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33963406 PAW double counting = 61598.64217839 -59977.23092577 entropy T*S EENTRO = 0.00035281 eigenvalues EBANDS = -2435.20446790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19445976 eV energy without entropy = -416.19481256 energy(sigma->0) = -416.19457736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15841 total energy-change (2. order) :-0.8458008E-01 (-0.1109565E-02) number of electron 674.0000013 magnetization -0.2067908 augmentation part 200.1915748 magnetization -0.2310523 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.344252 electrons x Angstroem Tr[quadrupol] -14430.820019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003467 eV added-field ion interaction -19.333817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85385E-01 rms(broyden)= 0.85379E-01 rms(prec ) = 0.97090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8181 4.4601 2.5379 2.5379 2.6330 1.6506 1.6506 1.3903 1.3903 1.3287 0.6935 0.6935 0.8965 0.8965 1.0297 0.7576 0.7576 0.7820 0.7820 0.3749 0.3749 0.6493 0.0389 0.5320 0.5320 0.4151 0.4151 0.4407 0.4035 0.1379 0.1587 0.1769 0.1667 0.3306 0.2139 0.2381 0.2381 0.2517 0.2517 0.2998 0.2934 0.2837 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.31498729 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403116.54939148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20478209 PAW double counting = 61592.13340606 -59970.71371461 entropy T*S EENTRO = 0.00054337 eigenvalues EBANDS = -2432.16242445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27903984 eV energy without entropy = -416.27958320 energy(sigma->0) = -416.27922096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16068 total energy-change (2. order) :-0.1024361E+00 (-0.1218991E-02) number of electron 674.0000013 magnetization 0.1825022 augmentation part 200.1935139 magnetization 0.2847955 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.358193 electrons x Angstroem Tr[quadrupol] -14430.922763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003753 eV added-field ion interaction -19.048063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90377E-01 rms(broyden)= 0.90370E-01 rms(prec ) = 0.91516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8188 4.6983 2.5986 2.5986 2.4944 1.6294 1.6294 1.7025 1.4122 1.4122 0.6738 0.6738 0.8717 0.8717 0.9133 0.8070 0.8070 0.7627 0.7627 0.3801 0.3801 0.6235 0.6235 0.0400 0.5025 0.4847 0.4289 0.4289 0.4080 0.1387 0.1587 0.1667 0.1766 0.3411 0.2003 0.3013 0.2376 0.2376 0.2533 0.2533 0.2922 0.2737 0.2737 0.2829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.60045425 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403115.52218364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05968859 PAW double counting = 61597.24976763 -59975.87099240 entropy T*S EENTRO = 0.00097239 eigenvalues EBANDS = -2433.39195464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38147592 eV energy without entropy = -416.38244831 energy(sigma->0) = -416.38180005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14102 total energy-change (2. order) :-0.8781692E-01 (-0.4748766E-03) number of electron 674.0000013 magnetization 0.6277100 augmentation part 200.1921825 magnetization 0.6399408 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.341688 electrons x Angstroem Tr[quadrupol] -14430.626890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003416 eV added-field ion interaction -18.170376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68150E-01 rms(broyden)= 0.68148E-01 rms(prec ) = 0.69061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 4.7600 2.5330 2.5330 2.2910 2.2910 1.6212 1.6212 1.4259 1.4259 0.9397 0.9397 0.6308 0.6308 0.8897 0.8066 0.8066 0.7785 0.7785 0.6748 0.6748 0.3793 0.3793 0.0383 0.5273 0.5273 0.4114 0.4114 0.4102 0.4102 0.1383 0.1586 0.1667 0.1759 0.1784 0.3276 0.3006 0.2923 0.2827 0.2827 0.2287 0.2412 0.2497 0.2497 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.47847891 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403109.47546952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98351601 PAW double counting = 61600.00488558 -59978.62195336 entropy T*S EENTRO = 0.00058189 eigenvalues EBANDS = -2440.33210425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46929285 eV energy without entropy = -416.46987474 energy(sigma->0) = -416.46948681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14224 total energy-change (2. order) :-0.3373192E-01 (-0.7232278E-03) number of electron 674.0000013 magnetization 0.4262001 augmentation part 200.1908025 magnetization 0.3438794 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.320917 electrons x Angstroem Tr[quadrupol] -14430.361810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003013 eV added-field ion interaction -16.108327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47035E-01 rms(broyden)= 0.47029E-01 rms(prec ) = 0.48559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 5.5305 3.6397 1.9486 1.9486 1.6638 1.6638 1.7083 0.6690 0.6690 0.9495 0.9495 0.9963 0.8092 0.8092 0.7705 0.7705 0.7242 0.7242 0.5672 0.5672 0.0271 0.4727 0.2909 0.2909 0.4132 0.3750 0.1383 0.1689 0.1644 0.1644 0.3407 0.3122 0.2929 0.2929 0.2191 0.2652 0.2652 0.2395 0.2395 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.54093144 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403103.07400091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97040511 PAW double counting = 61604.98781693 -59983.60058191 entropy T*S EENTRO = 0.00063961 eigenvalues EBANDS = -2448.82100694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50302476 eV energy without entropy = -416.50366437 energy(sigma->0) = -416.50323797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13447 total energy-change (2. order) :-0.2910287E-01 (-0.3069581E-03) number of electron 674.0000013 magnetization 0.4683795 augmentation part 200.2013637 magnetization 0.4289326 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.308921 electrons x Angstroem Tr[quadrupol] -14430.319459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002792 eV added-field ion interaction -13.662788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29215E-01 rms(broyden)= 0.29211E-01 rms(prec ) = 0.31592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8436 5.6693 3.9292 2.0183 2.0183 1.6253 1.6253 1.8329 0.6964 0.6964 0.8797 0.8797 0.9891 0.9891 0.9351 0.7341 0.7341 0.7752 0.7478 0.6090 0.6090 0.0271 0.2900 0.2900 0.4467 0.4467 0.3841 0.3841 0.1391 0.1664 0.1664 0.1638 0.3373 0.2046 0.3035 0.2925 0.2925 0.2646 0.2646 0.2389 0.2389 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.98669077 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403098.33799247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94429552 PAW double counting = 61610.52157589 -59989.15076370 entropy T*S EENTRO = 0.00074016 eigenvalues EBANDS = -2455.98944570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53212763 eV energy without entropy = -416.53286779 energy(sigma->0) = -416.53237435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13819 total energy-change (2. order) :-0.3804347E-01 (-0.4024929E-03) number of electron 674.0000013 magnetization 0.3354775 augmentation part 200.2034486 magnetization 0.2805661 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.304045 electrons x Angstroem Tr[quadrupol] -14430.207623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002704 eV added-field ion interaction -11.632813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31545E-01 rms(broyden)= 0.31544E-01 rms(prec ) = 0.34051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 6.5000 4.1749 2.0189 1.9409 1.9409 1.5985 1.5985 0.7063 0.7063 1.2004 1.2004 0.9603 0.9603 0.8103 0.8103 0.7669 0.7569 0.7569 0.5926 0.5926 0.5498 0.5498 0.0256 0.2885 0.2885 0.4221 0.3831 0.1390 0.1633 0.1665 0.1665 0.1853 0.3356 0.3085 0.2993 0.2993 0.2814 0.2645 0.2645 0.2384 0.2384 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.01675350 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403094.04601975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91099884 PAW double counting = 61615.68520636 -59994.31134002 entropy T*S EENTRO = 0.00087249 eigenvalues EBANDS = -2462.31941443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57017111 eV energy without entropy = -416.57104360 energy(sigma->0) = -416.57046194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13107 total energy-change (2. order) :-0.5698375E-01 (-0.2172574E-03) number of electron 674.0000013 magnetization 0.2066739 augmentation part 200.2053273 magnetization 0.1663067 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.306264 electrons x Angstroem Tr[quadrupol] -14430.148651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002744 eV added-field ion interaction -9.890151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30379E-01 rms(broyden)= 0.30378E-01 rms(prec ) = 0.35696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9057 7.6563 4.3947 2.2695 1.5948 1.5948 1.8796 1.8796 1.4885 1.2814 0.7031 0.7031 0.9441 0.9441 0.8372 0.8372 0.7980 0.7980 0.6705 0.6705 0.5858 0.5858 0.0246 0.2894 0.2894 0.4562 0.4562 0.1391 0.4031 0.1633 0.1659 0.1668 0.1747 0.3408 0.3408 0.3059 0.2964 0.2964 0.2381 0.2381 0.2630 0.2630 0.2492 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.75937601 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403090.76146996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85069568 PAW double counting = 61621.23697867 -59999.86246999 entropy T*S EENTRO = 0.00080323 eigenvalues EBANDS = -2467.34384040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62715486 eV energy without entropy = -416.62795809 energy(sigma->0) = -416.62742260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12521 total energy-change (2. order) :-0.4901208E-01 (-0.1542948E-03) number of electron 674.0000013 magnetization 0.1265777 augmentation part 200.2058378 magnetization 0.1045433 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.315792 electrons x Angstroem Tr[quadrupol] -14430.185828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002917 eV added-field ion interaction -8.313462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20705E-01 rms(broyden)= 0.20703E-01 rms(prec ) = 0.23888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9228 8.5262 4.2863 2.6059 1.5557 1.5557 1.8705 1.8705 1.5447 1.2177 0.6992 0.6992 0.9363 0.9363 0.8585 0.8585 0.8900 0.7098 0.7098 0.7655 0.6116 0.6116 0.0229 0.5066 0.5066 0.2866 0.2866 0.4303 0.3995 0.1396 0.1633 0.1661 0.1661 0.1736 0.3319 0.3153 0.2982 0.2982 0.2950 0.2640 0.2640 0.2315 0.2407 0.2407 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33589116 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403089.72745401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79384422 PAW double counting = 61624.48758386 -60003.11313724 entropy T*S EENTRO = 0.00087180 eigenvalues EBANDS = -2469.94653864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67616694 eV energy without entropy = -416.67703874 energy(sigma->0) = -416.67645754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) :-0.3718415E-01 (-0.9289942E-04) number of electron 674.0000013 magnetization 0.1133943 augmentation part 200.2069957 magnetization 0.1010014 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.317004 electrons x Angstroem Tr[quadrupol] -14430.193075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002940 eV added-field ion interaction -7.399532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19670E-01 rms(broyden)= 0.19669E-01 rms(prec ) = 0.25886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 7.2802 3.6960 1.2562 1.2562 1.6686 1.6686 1.4924 1.4924 1.3671 1.2234 0.8812 0.8812 0.9083 0.6113 0.6113 0.7120 0.7120 0.5979 0.5979 0.0653 0.5208 0.1450 0.1450 0.3926 0.3369 0.3369 0.1642 0.1690 0.1717 0.3624 0.2094 0.3364 0.2378 0.2449 0.2623 0.2687 0.3007 0.2840 0.2840 0.2924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.24979860 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403088.66305742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75804336 PAW double counting = 61627.12005256 -60005.75043681 entropy T*S EENTRO = 0.00083280 eigenvalues EBANDS = -2471.92135608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71335109 eV energy without entropy = -416.71418390 energy(sigma->0) = -416.71362870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.1183273E-01 (-0.5078538E-04) number of electron 674.0000013 magnetization 0.0929077 augmentation part 200.2030478 magnetization 0.0794821 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.331163 electrons x Angstroem Tr[quadrupol] -14430.250583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003208 eV added-field ion interaction -7.730034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10060E-01 rms(broyden)= 0.10058E-01 rms(prec ) = 0.10470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 9.1290 3.9498 1.2999 1.2999 1.9097 1.6472 1.4583 1.4583 1.3284 1.1737 1.0016 0.8608 0.8608 0.8913 0.6168 0.6168 0.6567 0.6567 0.5769 0.5769 0.4247 0.4247 0.1108 0.1412 0.1412 0.3261 0.3261 0.1638 0.1672 0.1697 0.1891 0.3376 0.3292 0.2989 0.2906 0.2906 0.2376 0.2720 0.2610 0.2571 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.91902832 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403090.46951947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74124737 PAW double counting = 61624.03605750 -60002.66130690 entropy T*S EENTRO = 0.00078239 eigenvalues EBANDS = -2469.78424494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72518383 eV energy without entropy = -416.72596622 energy(sigma->0) = -416.72544463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11146 total energy-change (2. order) :-0.3430922E-01 (-0.5137853E-04) number of electron 674.0000013 magnetization 0.0688993 augmentation part 200.2051196 magnetization 0.0536669 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.327470 electrons x Angstroem Tr[quadrupol] -14429.384831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003137 eV added-field ion interaction -22.299505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57347E-02 rms(broyden)= 0.57312E-02 rms(prec ) = 0.61886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 9.9246 4.0200 1.3060 1.3060 1.9900 1.6707 1.4725 1.4725 1.3133 1.1885 1.1885 0.8681 0.8681 0.8931 0.5978 0.5978 0.6765 0.6765 0.6172 0.6172 0.4934 0.1452 0.1452 0.1268 0.4063 0.3704 0.3310 0.3310 0.1638 0.1671 0.1703 0.1803 0.3377 0.3205 0.2997 0.2886 0.2886 0.2363 0.2721 0.2616 0.2570 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.34962903 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403088.03166738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71331452 PAW double counting = 61624.52196688 -60003.14974459 entropy T*S EENTRO = 0.00077413 eigenvalues EBANDS = -2457.65653753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75949305 eV energy without entropy = -416.76026718 energy(sigma->0) = -416.75975109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9573 total energy-change (2. order) :-0.1030098E-01 (-0.1475887E-04) number of electron 674.0000013 magnetization 0.0392499 augmentation part 200.2054058 magnetization 0.0263406 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.331664 electrons x Angstroem Tr[quadrupol] -14428.995826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003218 eV added-field ion interaction -29.512007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61663E-02 rms(broyden)= 0.61645E-02 rms(prec ) = 0.72570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 10.4608 4.0143 2.2952 1.3084 1.3084 1.5152 1.5152 1.5468 1.3989 1.3989 1.2941 0.8685 0.8685 0.8960 0.6879 0.6722 0.6722 0.5835 0.5835 0.6137 0.6137 0.4494 0.1434 0.1434 0.4039 0.1428 0.3169 0.3169 0.1638 0.1669 0.1736 0.1795 0.3520 0.3262 0.3262 0.2366 0.2427 0.2546 0.2595 0.2930 0.2930 0.2880 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.13704588 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403087.47911524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70731620 PAW double counting = 61624.28468491 -60002.91430914 entropy T*S EENTRO = 0.00073030 eigenvalues EBANDS = -2450.99891884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76979403 eV energy without entropy = -416.77052433 energy(sigma->0) = -416.77003747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7760 total energy-change (2. order) :-0.2620084E-02 (-0.3931132E-05) number of electron 674.0000013 magnetization 0.0181441 augmentation part 200.2054847 magnetization 0.0106854 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.329785 electrons x Angstroem Tr[quadrupol] -14429.566558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003182 eV added-field ion interaction -18.521307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41294E-02 rms(broyden)= 0.41289E-02 rms(prec ) = 0.48893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 10.8647 3.9956 2.4050 1.2965 1.2965 1.5137 1.5137 1.5551 1.4710 1.4710 1.2815 0.8848 0.8848 0.8970 0.7824 0.6793 0.6793 0.5836 0.5836 0.6292 0.6292 0.5283 0.1153 0.4135 0.1543 0.1543 0.2946 0.2946 0.1638 0.1670 0.1753 0.1787 0.3593 0.3593 0.3250 0.3185 0.3185 0.3013 0.2364 0.2446 0.2483 0.2592 0.2831 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.12778201 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403087.84359941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70661551 PAW double counting = 61624.57055108 -60003.20239629 entropy T*S EENTRO = 0.00079449 eigenvalues EBANDS = -2461.62493341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77241412 eV energy without entropy = -416.77320861 energy(sigma->0) = -416.77267895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6754 total energy-change (2. order) :-0.9084428E-03 (-0.1838131E-05) number of electron 674.0000013 magnetization 0.0127015 augmentation part 200.2049443 magnetization 0.0096413 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.335999 electrons x Angstroem Tr[quadrupol] -14429.170550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003303 eV added-field ion interaction -26.890266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37783E-02 rms(broyden)= 0.37777E-02 rms(prec ) = 0.46759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 11.0742 3.5575 1.9741 1.9741 1.5753 1.4234 1.0376 1.0376 1.2015 1.1092 1.1092 0.8374 0.8374 0.7021 0.7021 0.5698 0.5698 0.6079 0.6079 0.4998 0.4998 0.0862 0.3830 0.3830 0.1413 0.1596 0.1596 0.1648 0.1807 0.3546 0.3328 0.3310 0.2315 0.3111 0.2798 0.2798 0.2873 0.2461 0.2538 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.75870240 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403088.42876625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70554852 PAW double counting = 61624.39121256 -60003.02399518 entropy T*S EENTRO = 0.00074131 eigenvalues EBANDS = -2452.66953781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77332256 eV energy without entropy = -416.77406387 energy(sigma->0) = -416.77356966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) :-0.3159636E-03 (-0.1311503E-05) number of electron 674.0000013 magnetization 0.0081809 augmentation part 200.2045505 magnetization 0.0064280 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.339612 electrons x Angstroem Tr[quadrupol] -14428.973097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003374 eV added-field ion interaction -31.232489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40806E-02 rms(broyden)= 0.40803E-02 rms(prec ) = 0.54610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9616 11.1641 3.5902 1.9447 1.9447 1.9168 1.4251 1.0192 1.0192 1.1553 1.1553 1.1094 1.1094 0.7660 0.7660 0.5908 0.5908 0.6733 0.6733 0.6312 0.5422 0.5422 0.0840 0.3847 0.3847 0.1354 0.1623 0.1623 0.1644 0.1757 0.3643 0.3557 0.2037 0.3299 0.3121 0.3008 0.2428 0.2428 0.2896 0.2804 0.2611 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.41640798 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403088.83181009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70518728 PAW double counting = 61624.56807686 -60003.20148358 entropy T*S EENTRO = 0.00072560 eigenvalues EBANDS = -2447.92351446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77363852 eV energy without entropy = -416.77436412 energy(sigma->0) = -416.77388039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6318 total energy-change (2. order) :-0.3170505E-03 (-0.3468401E-06) number of electron 674.0000013 magnetization 0.0016769 augmentation part 200.2045690 magnetization 0.0009394 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.341136 electrons x Angstroem Tr[quadrupol] -14428.875352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003405 eV added-field ion interaction -33.408307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37142E-02 rms(broyden)= 0.37140E-02 rms(prec ) = 0.48322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9671 11.1790 3.5740 2.7101 1.7615 1.7615 1.4403 1.0623 1.0623 1.2648 1.2648 1.1313 1.1313 0.8035 0.8035 0.5846 0.5846 0.6853 0.6853 0.6258 0.5415 0.5415 0.4203 0.4203 0.0846 0.3718 0.1432 0.1432 0.1648 0.1648 0.1752 0.1997 0.3442 0.3301 0.3100 0.3100 0.2337 0.2424 0.2872 0.2830 0.2658 0.2658 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.24055985 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403089.03636106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70631055 PAW double counting = 61624.48583025 -60003.11934687 entropy T*S EENTRO = 0.00072897 eigenvalues EBANDS = -2445.54444914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77395557 eV energy without entropy = -416.77468454 energy(sigma->0) = -416.77419856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6164 total energy-change (2. order) :-0.3820683E-04 (-0.1026799E-05) number of electron 674.0000013 magnetization 0.0013582 augmentation part 200.2043641 magnetization 0.0021585 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.342692 electrons x Angstroem Tr[quadrupol] -14428.838253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003436 eV added-field ion interaction -34.583123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24981E-02 rms(broyden)= 0.24975E-02 rms(prec ) = 0.29248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 11.2235 3.5744 2.9883 1.7502 1.7502 1.5156 1.2969 1.2969 1.0662 1.0662 1.1372 1.1372 0.8456 0.8456 0.7650 0.6169 0.6169 0.6698 0.6698 0.6176 0.5285 0.5285 0.0477 0.3902 0.3902 0.3701 0.3549 0.1422 0.1715 0.1715 0.1649 0.1748 0.2041 0.2041 0.3282 0.3169 0.3043 0.2425 0.2891 0.2714 0.2570 0.2633 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.06571265 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403089.49200820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70673733 PAW double counting = 61624.78068218 -60003.41461895 entropy T*S EENTRO = 0.00073248 eigenvalues EBANDS = -2443.91400317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77399378 eV energy without entropy = -416.77472626 energy(sigma->0) = -416.77423794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6438 total energy-change (2. order) :-0.2125167E-03 (-0.9426601E-06) number of electron 674.0000013 magnetization -0.0003407 augmentation part 200.2044997 magnetization 0.0004326 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.339034 electrons x Angstroem Tr[quadrupol] -14429.572793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003363 eV added-field ion interaction -20.052344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46652E-02 rms(broyden)= 0.46648E-02 rms(prec ) = 0.64700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 11.2248 3.5763 3.0552 1.7503 1.7503 1.7295 1.0927 1.0927 1.3127 1.3127 1.0560 1.0560 1.0003 0.7097 0.7097 0.7923 0.7923 0.6620 0.6620 0.0023 0.6211 0.5467 0.5467 0.3932 0.3932 0.3990 0.1411 0.1649 0.1741 0.1741 0.1749 0.1979 0.1979 0.3572 0.3502 0.3201 0.3137 0.3036 0.2892 0.2423 0.2662 0.2662 0.2557 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.59656391 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403089.69979063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70769775 PAW double counting = 61624.68244138 -60003.31591589 entropy T*S EENTRO = 0.00077502 eigenvalues EBANDS = -2458.23874973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77420630 eV energy without entropy = -416.77498132 energy(sigma->0) = -416.77446464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5743 total energy-change (2. order) :-0.1350090E-03 (-0.1978674E-06) number of electron 674.0000013 magnetization -0.0112844 augmentation part 200.2043053 magnetization -0.0103616 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.339946 electrons x Angstroem Tr[quadrupol] -14429.939070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003381 eV added-field ion interaction -13.006405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33518E-02 rms(broyden)= 0.33516E-02 rms(prec ) = 0.45955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9549 10.8024 3.3149 2.1504 1.7411 1.7411 1.3884 1.2044 1.2044 1.1152 0.8563 0.8563 0.9202 0.8071 0.8071 0.0044 0.7760 0.7075 0.6477 0.6477 0.6076 0.5105 0.5105 0.4839 0.3928 0.1553 0.1649 0.1718 0.1750 0.1900 0.1987 0.3451 0.3306 0.3306 0.3064 0.2914 0.2843 0.2785 0.2590 0.2590 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.64248490 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403089.86426694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70760210 PAW double counting = 61624.39259630 -60003.02588696 entropy T*S EENTRO = 0.00076143 eigenvalues EBANDS = -2465.12040403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77434131 eV energy without entropy = -416.77510274 energy(sigma->0) = -416.77459512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7033 total energy-change (2. order) : 0.2623069E-04 (-0.4426490E-05) number of electron 674.0000013 magnetization -0.0084265 augmentation part 200.2032870 magnetization -0.0058295 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.344331 electrons x Angstroem Tr[quadrupol] -14430.227162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003469 eV added-field ion interaction -8.037416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17823E-02 rms(broyden)= 0.17801E-02 rms(prec ) = 0.19370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 10.8532 3.3576 1.9960 1.9960 1.8496 1.3252 1.2657 1.2657 0.8840 0.8840 1.0921 0.9262 0.8627 0.8627 0.7735 0.0051 0.7321 0.6344 0.6344 0.6072 0.5139 0.5139 0.4606 0.4606 0.3960 0.1528 0.1648 0.1713 0.1746 0.1896 0.1896 0.3465 0.3296 0.3191 0.3066 0.2910 0.2730 0.2730 0.2525 0.2584 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61138638 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403090.63761241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70534051 PAW double counting = 61623.99278024 -60002.62522171 entropy T*S EENTRO = 0.00073542 eigenvalues EBANDS = -2469.31449540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77431508 eV energy without entropy = -416.77505050 energy(sigma->0) = -416.77456022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5800 total energy-change (2. order) :-0.5430452E-04 (-0.3242373E-06) number of electron 674.0000013 magnetization -0.0051691 augmentation part 200.2031528 magnetization -0.0032487 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.345647 electrons x Angstroem Tr[quadrupol] -14430.389919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003495 eV added-field ion interaction -4.974300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16488E-02 rms(broyden)= 0.16483E-02 rms(prec ) = 0.19392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 10.8594 3.3531 2.0424 2.0424 1.8735 1.3999 1.3999 0.9478 0.9478 1.1552 1.1552 0.9860 0.8826 0.8826 0.0056 0.7858 0.7310 0.7310 0.6423 0.5213 0.5213 0.5912 0.5514 0.4881 0.3890 0.1538 0.1649 0.1719 0.1746 0.1879 0.1907 0.3465 0.3308 0.3220 0.2375 0.3059 0.2911 0.2739 0.2739 0.2489 0.2585 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.67447615 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403090.80667679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70580880 PAW double counting = 61623.69189137 -60002.32388136 entropy T*S EENTRO = 0.00072861 eigenvalues EBANDS = -2472.20948806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77436938 eV energy without entropy = -416.77509799 energy(sigma->0) = -416.77461225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5631 total energy-change (2. order) :-0.5474517E-04 (-0.3111103E-06) number of electron 674.0000013 magnetization -0.0043245 augmentation part 200.2030247 magnetization -0.0032853 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.346869 electrons x Angstroem Tr[quadrupol] -14430.445465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003520 eV added-field ion interaction -3.956964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22853E-02 rms(broyden)= 0.22850E-02 rms(prec ) = 0.32429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 10.8610 3.4949 2.1412 2.1412 1.8716 1.4582 1.4582 1.2646 1.2646 0.9293 0.9293 1.0013 1.0013 0.9712 0.0061 0.8020 0.7455 0.7455 0.6307 0.5252 0.5252 0.5714 0.5714 0.4917 0.3823 0.3823 0.1505 0.1651 0.1709 0.1756 0.1854 0.1854 0.3486 0.2505 0.2505 0.3367 0.3250 0.2480 0.3019 0.2910 0.2747 0.2747 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69178730 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403090.93077919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70633443 PAW double counting = 61623.61152595 -60002.24355703 entropy T*S EENTRO = 0.00071886 eigenvalues EBANDS = -2473.10322634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77442413 eV energy without entropy = -416.77514298 energy(sigma->0) = -416.77466375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4418 total energy-change (2. order) :-0.2736378E-04 (-0.2162117E-06) number of electron 674.0000013 magnetization -0.0046521 augmentation part 200.2029252 magnetization -0.0039703 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.347796 electrons x Angstroem Tr[quadrupol] -14430.557745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003539 eV added-field ion interaction -1.892164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21567E-02 rms(broyden)= 0.21564E-02 rms(prec ) = 0.31463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 10.8622 3.6315 2.1269 2.1269 1.9184 1.5308 1.5308 1.3861 1.2786 0.9184 0.9184 1.0231 1.0231 0.9722 0.8123 0.8123 0.7732 0.7051 0.0056 0.6095 0.5146 0.5146 0.5040 0.5040 0.5036 0.4001 0.1613 0.1641 0.1726 0.1726 0.1791 0.1925 0.3485 0.3430 0.3279 0.2913 0.2913 0.2450 0.2914 0.2914 0.2928 0.2585 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75656815 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403091.11450631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70703192 PAW double counting = 61623.45211066 -60002.08408368 entropy T*S EENTRO = 0.00071824 eigenvalues EBANDS = -2474.98506237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77445149 eV energy without entropy = -416.77516973 energy(sigma->0) = -416.77469090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4386 total energy-change (2. order) :-0.2192730E-04 (-0.1649990E-06) number of electron 674.0000013 magnetization -0.0037671 augmentation part 200.2028721 magnetization -0.0030795 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.348710 electrons x Angstroem Tr[quadrupol] -14430.671987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003557 eV added-field ion interaction 0.183697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18647E-02 rms(broyden)= 0.18643E-02 rms(prec ) = 0.27396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 10.5124 2.3136 2.3136 1.7858 1.6172 1.5539 1.3844 1.2551 1.2551 1.1537 1.0347 1.0347 0.8894 0.0084 0.7732 0.7732 0.7396 0.6480 0.6480 0.6281 0.5223 0.4596 0.4596 0.4753 0.3653 0.1652 0.1695 0.1756 0.1797 0.1856 0.2067 0.3436 0.3220 0.3153 0.3048 0.2569 0.2593 0.2911 0.2712 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83241025 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403091.33023433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70759870 PAW double counting = 61623.33293726 -60001.96523700 entropy T*S EENTRO = 0.00072164 eigenvalues EBANDS = -2476.84544182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77447342 eV energy without entropy = -416.77519505 energy(sigma->0) = -416.77471396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4663 total energy-change (2. order) :-0.2371849E-04 (-0.1984907E-06) number of electron 674.0000013 magnetization -0.0030012 augmentation part 200.2027945 magnetization -0.0025056 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.350229 electrons x Angstroem Tr[quadrupol] -14430.098804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003588 eV added-field ion interaction -11.309930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19190E-02 rms(broyden)= 0.19187E-02 rms(prec ) = 0.28228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9657 10.5206 2.5095 2.5095 1.7861 1.5376 1.5376 1.5059 1.1639 1.1639 1.2746 1.2171 1.2171 0.0084 0.8515 0.8515 0.6757 0.6757 0.7330 0.7330 0.6669 0.6114 0.5000 0.4628 0.4628 0.1642 0.1694 0.1746 0.1803 0.1854 0.2067 0.3702 0.3581 0.3435 0.3219 0.3025 0.3025 0.2560 0.2592 0.2792 0.2716 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.33875207 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403091.55849503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70824746 PAW double counting = 61623.25223669 -60001.88489211 entropy T*S EENTRO = 0.00072217 eigenvalues EBANDS = -2465.12384028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77449714 eV energy without entropy = -416.77521931 energy(sigma->0) = -416.77473786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3562 total energy-change (2. order) : 0.1644307E-04 (-0.6480746E-07) number of electron 674.0000013 magnetization -0.0022936 augmentation part 200.2027955 magnetization -0.0019034 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.350369 electrons x Angstroem Tr[quadrupol] -14429.889938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003591 eV added-field ion interaction -15.495908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10598E-02 rms(broyden)= 0.10592E-02 rms(prec ) = 0.15681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 10.5629 2.8100 2.3848 1.7879 1.6730 1.6730 1.5610 1.2042 1.2042 1.3089 1.2353 1.2353 0.8463 0.8463 0.0077 0.8179 0.6776 0.6776 0.7519 0.6780 0.6189 0.5120 0.4668 0.4668 0.4072 0.1644 0.1694 0.1739 0.1818 0.1856 0.2064 0.3666 0.3458 0.3321 0.3219 0.2967 0.2967 0.2539 0.2589 0.2824 0.2697 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.15277172 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403091.62131248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70821049 PAW double counting = 61623.26087128 -60001.89376538 entropy T*S EENTRO = 0.00072779 eigenvalues EBANDS = -2460.87475602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77448069 eV energy without entropy = -416.77520849 energy(sigma->0) = -416.77472329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4053 total energy-change (2. order) : 0.7437913E-05 (-0.7151586E-07) number of electron 674.0000013 magnetization -0.0022936 augmentation part 200.2027955 magnetization -0.0019034 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.350259 electrons x Angstroem Tr[quadrupol] -14429.786759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003589 eV added-field ion interaction -17.581127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.06755478 Ewald energy TEWEN = 353119.54213858 -Hartree energ DENC = -403091.66525424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70825505 PAW double counting = 61623.26693787 -60001.89999421 entropy T*S EENTRO = 0.00073337 eigenvalues EBANDS = -2458.74547777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77447325 eV energy without entropy = -416.77520662 energy(sigma->0) = -416.77471771 -------------------------------------------------------------------------------------------------------- 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 -73.7087 2 -73.7027 3 -73.7128 4 -73.6984 5 -73.7079 6 -73.6935 7 -73.7065 8 -73.7001 9 -73.7058 10 -73.7038 11 -73.7084 12 -73.7075 13 -73.7011 14 -73.7002 15 -73.7056 16 -73.6990 17 -74.2321 18 -74.2260 19 -74.2294 20 -74.2231 21 -74.2202 22 -74.2272 23 -74.2179 24 -74.2277 25 -74.2286 26 -74.2268 27 -74.2216 28 -74.2271 29 -74.2289 30 -74.2358 31 -74.2169 32 -74.2396 33 -74.2714 34 -74.2253 35 -74.2629 36 -74.2409 37 -74.2215 38 -74.2328 39 -74.2258 40 -74.2384 41 -74.2244 42 -74.2318 43 -74.2257 44 -74.2200 45 -74.2116 46 -74.2311 47 -74.2518 48 -74.2210 49 -73.8875 50 -73.6917 51 -73.7773 52 -73.6938 53 -73.7393 54 -73.7256 55 -73.7263 56 -73.7395 57 -73.7075 58 -73.7198 59 -73.7320 60 -73.7106 61 -73.7492 62 -73.6680 63 -73.7401 64 -73.7434 65 -41.3693 66 -41.9441 67 -39.5244 68 -39.7968 69 -77.6818 70 -76.3908 71 -76.9608 72 -77.0228 73 -95.2497 E-fermi : -0.0609 XC(G=0): -5.1361 alpha+bet : -5.4099 Fermi energy: -0.0609446370 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6586 1.00000 2 -22.5510 1.00000 3 -21.2935 1.00000 4 -20.6373 1.00000 5 -11.0734 1.00000 6 -10.5148 1.00000 7 -9.6648 1.00000 8 -8.6428 1.00000 9 -8.3069 1.00000 10 -7.8466 1.00000 11 -7.8305 1.00000 12 -7.8261 1.00000 13 -7.8191 1.00000 14 -7.8170 1.00000 15 -7.8164 1.00000 16 -7.5850 1.00000 17 -7.1927 1.00000 18 -7.1354 1.00000 19 -7.0831 1.00000 20 -6.9584 1.00000 21 -6.9000 1.00000 22 -6.8964 1.00000 23 -6.8912 1.00000 24 -6.7757 1.00000 25 -6.7523 1.00000 26 -6.7501 1.00000 27 -6.7484 1.00000 28 -6.7410 1.00000 29 -6.7367 1.00000 30 -6.7294 1.00000 31 -6.7286 1.00000 32 -6.7232 1.00000 33 -6.6087 1.00000 34 -6.2894 1.00000 35 -6.2875 1.00000 36 -6.2840 1.00000 37 -6.0040 1.00000 38 -5.9982 1.00000 39 -5.9900 1.00000 40 -5.9880 1.00000 41 -5.9859 1.00000 42 -5.9853 1.00000 43 -5.9804 1.00000 44 -5.9776 1.00000 45 -5.9776 1.00000 46 -5.9759 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72722 E6 (eV) : -19.9492 E8 (eV) : -17.7780 % 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 388774.30891387956.03637************ -375.77171 -10.54957 136.32956 Hartree399035.66609398364.36772************ -232.34347 -4.67399 136.79937 E(xc) -2990.67053 -2991.19691 -3010.47556 -0.52944 0.03705 -0.02250 Local ************************805724.23632 587.88368 21.26813 -268.00063 n-local 306.60097 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-.293E+01 0.151E-03 -.369E-03 0.513E-02 ----------------------------------------------------------------------------------------------- -.441E+02 0.974E+01 -.115E+02 -.227E-12 0.369E-12 0.227E-10 0.440E+02 -.974E+01 0.125E+02 0.160E-02 -.153E-02 -.952E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01773 6.37283 0.01807 -0.003785 0.000002 0.022469 9.63254 8.77119 0.01421 -0.002231 0.004311 0.009504 8.24772 6.37246 0.02034 0.002054 0.006902 0.024203 6.86130 8.77274 0.01583 -0.003519 -0.000708 0.020543 12.40496 3.96994 0.02014 0.003400 0.000875 0.022617 11.01910 1.57084 0.01886 0.005499 -0.002459 0.042490 9.63317 3.97137 0.01654 0.001404 0.002893 0.031397 2.70299 1.57258 0.01857 0.010819 0.005603 0.024092 15.17636 8.77291 0.02021 -0.000884 -0.000023 0.019052 13.78933 6.37237 0.01921 -0.007964 -0.000974 0.012712 12.40388 8.77179 0.01738 -0.000355 -0.001323 0.017462 5.47560 6.37223 0.02082 0.002138 0.005043 0.015663 8.24751 1.56984 0.01837 -0.000170 -0.001832 0.034297 6.86168 3.97106 0.02045 -0.000515 -0.000381 0.009665 5.47504 1.57040 0.02033 -0.009711 -0.003441 0.026356 4.08889 3.97087 0.01886 -0.004151 -0.002699 0.029815 12.40410 7.16852 2.31657 -0.006015 0.002041 -0.046831 11.02027 4.76906 2.31496 -0.014883 -0.000965 -0.031794 9.63303 7.17034 2.32093 0.002586 -0.004328 -0.051103 13.79451 4.76825 2.32241 -0.016521 -0.005914 -0.063805 11.01751 9.57019 2.31622 0.010168 -0.001372 -0.041225 4.09201 2.37391 2.32511 0.023181 -0.006023 -0.006048 8.24877 9.57303 2.31111 0.004332 -0.011322 -0.035458 12.41408 2.37412 2.32633 -0.008613 -0.015252 -0.047374 8.24498 4.77062 2.31862 0.023175 -0.019776 -0.052800 6.86156 7.16864 2.31952 0.016837 0.004865 -0.070162 5.47385 4.76907 2.32083 0.022325 -0.007323 -0.094030 15.17642 7.16535 2.31719 -0.011239 0.017497 -0.074978 9.63388 2.36979 2.31769 -0.000711 0.002611 -0.030995 13.79013 9.57095 2.31855 -0.009794 0.005561 -0.036742 6.85650 2.37195 2.31943 0.025763 -0.012280 -0.046410 16.56361 9.56800 2.31895 0.001008 0.025077 -0.046462 5.47656 3.16711 4.58262 0.028356 0.007978 0.008429 4.08977 5.56680 4.56956 -0.001860 -0.000631 -0.049078 2.71618 3.16809 4.59655 -0.016267 -0.007567 -0.024014 12.40039 5.56179 4.56925 -0.013200 -0.000918 -0.029302 6.86495 0.76699 4.57584 -0.018970 -0.005671 -0.011348 11.01925 7.96536 4.57170 0.005353 0.005381 -0.019179 4.08955 0.76164 4.57190 -0.003682 -0.003038 -0.009147 13.79166 7.97012 4.56655 0.001324 0.014782 -0.032404 9.63145 5.56053 4.57823 -0.002367 0.009044 -0.015793 8.25045 3.16005 4.57051 0.028757 -0.030117 -0.061601 6.86769 5.56363 4.57126 0.038057 0.052496 -0.112280 11.02009 3.16279 4.57255 0.027223 -0.022681 -0.047868 8.24598 7.96630 4.57142 -0.001105 0.004527 -0.024642 1.31699 0.76594 4.57029 0.019860 0.010186 -0.003677 5.47532 7.96942 4.56903 -0.000570 0.060801 -0.085716 9.63215 0.76715 4.57680 0.023146 0.005572 -0.024237 6.87033 3.94591 6.82975 -0.072895 0.058534 -0.127077 5.47492 1.54528 6.86527 -0.033394 -0.037466 0.075832 4.07930 3.97227 6.87909 -0.070098 0.026695 0.035650 8.25203 1.55438 6.88910 0.010369 -0.049588 -0.032250 5.49114 6.38692 6.82265 -0.037532 0.070460 -0.044812 15.17315 8.76515 6.86865 0.008345 0.010635 0.054752 13.77203 6.37304 6.83886 0.001500 0.027856 0.028569 12.40319 8.76113 6.86479 -0.009062 0.006222 0.056279 2.70062 1.54716 6.86672 0.009690 0.021922 0.065516 12.39350 3.95781 6.86749 0.010184 0.013800 0.061632 11.01810 1.55647 6.86645 0.011988 0.004249 0.062646 9.64443 3.95551 6.87590 0.120984 0.003262 -0.121311 9.63204 8.75317 6.86543 0.007995 0.024590 0.054829 8.26017 6.36303 6.89135 0.129510 0.231049 -0.328762 6.86725 8.76126 6.86562 0.009297 0.030268 0.055893 11.01318 6.35653 6.86790 0.005523 0.017756 0.057606 7.97506 3.71401 9.26866 0.799325 -0.507242 -0.329077 7.91742 5.23036 9.08060 2.364687 3.227424 -0.547585 5.54123 4.62723 9.41687 -1.165710 0.473577 -0.371993 4.58715 5.89906 9.36946 -0.091647 -1.104906 -0.274310 7.40224 4.48239 9.19628 -3.326543 -3.225074 0.061670 4.58788 4.90655 9.21091 1.007746 0.439020 0.861603 8.82687 4.05393 11.28577 -0.949941 0.260867 0.765163 6.57321 5.25807 11.58119 0.600705 -0.207903 0.525653 7.39109 4.05081 11.62631 0.491289 0.098960 0.309625 ----------------------------------------------------------------------------------- total drift: 0.000230 0.000160 0.013429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5016932267 eV energy without entropy= -454.5024265950 energy(sigma->0) = -454.50193768 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.376 0.212 7.203 7.791 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.791 9 0.375 0.213 7.202 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.213 7.202 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.203 7.790 14 0.375 0.213 7.202 7.791 15 0.375 0.214 7.202 7.790 16 0.375 0.213 7.202 7.790 17 0.366 0.273 7.197 7.835 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.835 20 0.365 0.273 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.835 24 0.365 0.272 7.196 7.834 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.198 7.836 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.272 7.196 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.195 7.833 33 0.367 0.278 7.191 7.836 34 0.366 0.275 7.201 7.842 35 0.366 0.275 7.192 7.833 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.837 39 0.365 0.273 7.199 7.838 40 0.366 0.275 7.198 7.839 41 0.365 0.272 7.199 7.837 42 0.366 0.275 7.198 7.840 43 0.367 0.275 7.200 7.842 44 0.366 0.273 7.200 7.839 45 0.365 0.272 7.201 7.838 46 0.366 0.274 7.198 7.838 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.839 49 0.364 0.229 7.209 7.803 50 0.375 0.214 7.209 7.797 51 0.356 0.215 7.204 7.775 52 0.376 0.215 7.208 7.799 53 0.374 0.218 7.221 7.813 54 0.376 0.216 7.203 7.795 55 0.377 0.216 7.210 7.803 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.205 7.794 58 0.375 0.215 7.204 7.795 59 0.376 0.216 7.201 7.794 60 0.378 0.218 7.213 7.808 61 0.377 0.217 7.199 7.794 62 0.379 0.216 7.221 7.817 63 0.376 0.217 7.201 7.795 64 0.377 0.218 7.200 7.795 65 1.184 0.668 0.377 2.229 66 1.244 0.749 0.418 2.412 67 1.124 0.615 0.322 2.061 68 1.136 0.584 0.325 2.045 69 0.146 0.653 0.000 0.799 70 0.148 0.634 0.000 0.782 71 0.155 0.620 0.000 0.776 72 0.155 0.622 0.000 0.777 73 0.524 0.689 0.106 1.319 -------------------------------------------------- tot 29.51 21.47 462.41 513.39 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): 8474.574 User time (sec): 7284.743 System time (sec): 1189.831 Elapsed time (sec): 8481.450 Maximum memory used (kb): 216532. Average memory used (kb): N/A Minor page faults: 247550 Major page faults: 0 Voluntary context switches: 3707