vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 20:45:18 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.80 18 2.80 2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80 24 2.80 7 0.662 0.414 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80 29 2.80 8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 28 2.80 32 2.80 30 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.79 20 2.80 11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.79 22 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.80 18 0.745 0.497 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 44 2.77 25 2.77 19 2.77 24 2.77 20 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 25 2.77 41 2.77 3 2.80 1 2.80 2 2.80 20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 31 2.77 22 2.77 15 2.79 11 2.80 2 2.80 22 0.246 0.247 0.080- 31 2.76 39 2.76 27 2.76 33 2.77 20 2.77 24 2.77 35 2.77 21 2.77 23 2.78 15 2.80 16 2.80 8 2.81 23 0.245 0.997 0.079- 45 2.77 39 2.77 21 2.77 24 2.77 46 2.77 19 2.77 32 2.77 26 2.77 22 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78 29 2.78 8 2.80 5 2.80 6 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 26 2.77 19 2.77 14 2.80 7 2.80 3 2.80 26 0.245 0.747 0.080- 43 2.76 45 2.76 47 2.76 19 2.77 25 2.77 32 2.77 27 2.77 23 2.77 28 2.77 3 2.79 12 2.79 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.745 0.247 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 48 2.77 32 2.77 30 2.77 31 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77 28 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 30 2.77 21 2.77 29 2.77 15 2.80 13 2.80 14 2.80 32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.75 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77 27 2.78 39 2.78 50 2.81 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.78 53 2.78 36 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.080 0.330 0.158- 34 2.77 33 2.77 22 2.77 39 2.77 36 2.77 46 2.77 24 2.78 44 2.78 51 2.78 20 2.78 58 2.80 57 2.80 36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 48 2.77 39 2.77 38 2.77 50 2.80 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 35 2.77 37 2.77 33 2.78 50 2.80 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 17 2.76 28 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.579 0.158- 43 2.76 36 2.77 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78 45 2.78 62 2.78 60 2.80 64 2.80 42 0.580 0.329 0.157- 29 2.75 48 2.76 31 2.76 37 2.77 49 2.77 25 2.77 44 2.77 41 2.77 33 2.77 43 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 45 2.77 53 2.77 33 2.77 42 2.78 34 2.78 49 2.78 47 2.78 62 2.82 44 0.830 0.329 0.157- 24 2.76 29 2.76 46 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77 35 2.78 60 2.79 58 2.80 59 2.81 45 0.328 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 23 2.77 46 2.77 47 2.77 38 2.77 41 2.78 62 2.79 63 2.80 61 2.81 46 0.079 0.080 0.157- 44 2.76 24 2.76 32 2.77 47 2.77 45 2.77 39 2.77 23 2.77 48 2.77 35 2.77 57 2.80 59 2.80 63 2.80 47 0.078 0.831 0.157- 53 2.75 32 2.75 26 2.76 48 2.76 28 2.77 46 2.77 40 2.77 45 2.77 34 2.78 43 2.78 63 2.81 54 2.81 48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.413 0.412 0.235- 65 2.71 33 2.75 42 2.77 52 2.78 43 2.78 50 2.79 60 2.79 51 2.79 53 2.80 62 2.81 50 0.413 0.160 0.237- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81 33 2.81 51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.80 50 2.81 34 2.81 33 2.81 52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.81 42 2.82 53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.79 55 2.80 49 2.80 51 2.80 54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.664 0.236- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 58 2.78 40 2.78 34 2.80 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.163 0.161 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 58 2.78 35 2.80 46 2.80 39 2.80 58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.80 44 2.80 36 2.81 59 0.913 0.162 0.237- 60 2.76 54 2.77 63 2.77 52 2.77 57 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.79 44 2.79 49 2.79 62 2.80 41 2.80 42 2.81 61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.414 0.665 0.236- 66 2.46 61 2.74 64 2.74 63 2.77 41 2.78 45 2.79 53 2.79 60 2.80 49 2.81 43 2.82 63 0.163 0.913 0.237- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.78 45 2.80 46 2.80 47 2.81 64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.532 0.388 0.318- 69 0.98 66 1.56 49 2.71 66 0.444 0.549 0.311- 69 0.98 65 1.56 62 2.46 67 0.255 0.487 0.324- 70 0.98 68 1.54 68 0.108 0.616 0.322- 70 0.98 67 1.54 53 2.74 69 0.437 0.465 0.315- 65 0.98 66 0.98 70 0.158 0.514 0.319- 68 0.98 67 0.98 71 0.586 0.416 0.388- 72 0.321 0.543 0.400- 73 0.458 0.421 0.401- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661645970 0.663588970 0.000718650 0.411793570 0.913459210 0.000517680 0.411852890 0.663640350 0.000803470 0.161770760 0.913552180 0.000654900 0.911947200 0.413346130 0.000793600 0.911959520 0.163425170 0.000857000 0.661868060 0.413515640 0.000715820 0.161794690 0.163716100 0.000750880 0.911773410 0.913562670 0.000792910 0.911600880 0.663531800 0.000711160 0.661775500 0.913424690 0.000680320 0.161799540 0.663600800 0.000763270 0.661950380 0.163315370 0.000792220 0.411912130 0.413419060 0.000736830 0.411748570 0.163381000 0.000836070 0.161791750 0.413365550 0.000788580 0.745216100 0.746474630 0.079642370 0.745301510 0.496545800 0.079651270 0.495333820 0.746640220 0.079763860 0.995565490 0.496407030 0.079763490 0.495288190 0.996549240 0.079660910 0.245593670 0.247016630 0.080115490 0.245424840 0.996803830 0.079487760 0.995931010 0.246899690 0.079960730 0.495408700 0.496449330 0.079666540 0.245479390 0.746513030 0.079620020 0.245452930 0.496429100 0.079596880 0.995318080 0.746304370 0.079551570 0.745335260 0.246651400 0.079729180 0.745079760 0.996714940 0.079761760 0.495036530 0.246739850 0.079760880 0.995394250 0.996606660 0.079752260 0.329149900 0.329840310 0.157823510 0.078749330 0.579594530 0.157059210 0.079600880 0.329666390 0.158094390 0.828511820 0.579099890 0.157229800 0.578856080 0.079677180 0.157569910 0.578905770 0.829500270 0.157363790 0.328962640 0.079190680 0.157420420 0.828617740 0.830147180 0.157139280 0.579116160 0.579000110 0.157507670 0.579848530 0.328666990 0.157193880 0.329503840 0.579849290 0.156906110 0.829531470 0.328956320 0.157295710 0.328482770 0.829999640 0.157194030 0.078877820 0.079759030 0.157410210 0.078305060 0.830554630 0.157036720 0.828848900 0.079797590 0.157533740 0.412906220 0.411633800 0.234860070 0.412898920 0.160474700 0.236691790 0.159914890 0.413699240 0.236798850 0.663422340 0.161293600 0.237061250 0.161643030 0.665698280 0.234582710 0.911896460 0.912912200 0.236711270 0.909909340 0.663932170 0.235527510 0.662121980 0.912425030 0.236595070 0.162693090 0.161407740 0.236716680 0.911642240 0.412256090 0.236700000 0.912686170 0.162005490 0.236682160 0.664754240 0.411820450 0.236339760 0.412620160 0.912121960 0.236614540 0.413502790 0.664953140 0.236156060 0.162697740 0.912926200 0.236609730 0.662274810 0.662178920 0.236702940 0.532431720 0.388032160 0.318069670 0.444131330 0.548883680 0.311044060 0.255464810 0.486919210 0.323896340 0.108049100 0.615734210 0.322297120 0.436772910 0.464957180 0.315112060 0.157526040 0.514383950 0.318958710 0.585772150 0.416491710 0.388116590 0.321054470 0.543492770 0.400492930 0.458364180 0.420795110 0.401266770 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) 0.66164597 0.66358897 0.00071865 0.41179357 0.91345921 0.00051768 0.41185289 0.66364035 0.00080347 0.16177076 0.91355218 0.00065490 0.91194720 0.41334613 0.00079360 0.91195952 0.16342517 0.00085700 0.66186806 0.41351564 0.00071582 0.16179469 0.16371610 0.00075088 0.91177341 0.91356267 0.00079291 0.91160088 0.66353180 0.00071116 0.66177550 0.91342469 0.00068032 0.16179954 0.66360080 0.00076327 0.66195038 0.16331537 0.00079222 0.41191213 0.41341906 0.00073683 0.41174857 0.16338100 0.00083607 0.16179175 0.41336555 0.00078858 0.74521610 0.74647463 0.07964237 0.74530151 0.49654580 0.07965127 0.49533382 0.74664022 0.07976386 0.99556549 0.49640703 0.07976349 0.49528819 0.99654924 0.07966091 0.24559367 0.24701663 0.08011549 0.24542484 0.99680383 0.07948776 0.99593101 0.24689969 0.07996073 0.49540870 0.49644933 0.07966654 0.24547939 0.74651303 0.07962002 0.24545293 0.49642910 0.07959688 0.99531808 0.74630437 0.07955157 0.74533526 0.24665140 0.07972918 0.74507976 0.99671494 0.07976176 0.49503653 0.24673985 0.07976088 0.99539425 0.99660666 0.07975226 0.32914990 0.32984031 0.15782351 0.07874933 0.57959453 0.15705921 0.07960088 0.32966639 0.15809439 0.82851182 0.57909989 0.15722980 0.57885608 0.07967718 0.15756991 0.57890577 0.82950027 0.15736379 0.32896264 0.07919068 0.15742042 0.82861774 0.83014718 0.15713928 0.57911616 0.57900011 0.15750767 0.57984853 0.32866699 0.15719388 0.32950384 0.57984929 0.15690611 0.82953147 0.32895632 0.15729571 0.32848277 0.82999964 0.15719403 0.07887782 0.07975903 0.15741021 0.07830506 0.83055463 0.15703672 0.82884890 0.07979759 0.15753374 0.41290622 0.41163380 0.23486007 0.41289892 0.16047470 0.23669179 0.15991489 0.41369924 0.23679885 0.66342234 0.16129360 0.23706125 0.16164303 0.66569828 0.23458271 0.91189646 0.91291220 0.23671127 0.90990934 0.66393217 0.23552751 0.66212198 0.91242503 0.23659507 0.16269309 0.16140774 0.23671668 0.91164224 0.41225609 0.23670000 0.91268617 0.16200549 0.23668216 0.66475424 0.41182045 0.23633976 0.41262016 0.91212196 0.23661454 0.41350279 0.66495314 0.23615606 0.16269774 0.91292620 0.23660973 0.66227481 0.66217892 0.23670294 0.53243172 0.38803216 0.31806967 0.44413133 0.54888368 0.31104406 0.25546481 0.48691921 0.32389634 0.10804910 0.61573421 0.32229712 0.43677291 0.46495718 0.31511206 0.15752604 0.51438395 0.31895871 0.58577215 0.41649171 0.38811659 0.32105447 0.54349277 0.40049293 0.45836418 0.42079511 0.40126677 position of ions in cartesian coordinates (Angst): 11.01417409 6.37147376 0.02087852 9.62922873 8.77061200 0.01503985 8.24502820 6.37196708 0.02334274 6.85776640 8.77150466 0.01902642 12.40203010 3.96875798 0.02305599 11.01674250 1.56913274 0.02489792 9.63036753 3.97038554 0.02079630 2.70135335 1.57192612 0.02181487 15.17302838 8.77160538 0.02303595 13.78508208 6.37092484 0.02066091 12.40056185 8.77028056 0.01976494 5.47249265 6.37158734 0.02217483 8.24430767 1.56807850 0.02301590 6.85859593 3.96945822 0.02140669 5.47070922 1.56870864 0.02428985 4.08523984 3.96894444 0.02291015 12.40018017 7.16730345 2.31380290 11.01565928 4.76760265 2.31406147 9.63067844 7.16889337 2.31733248 13.78954155 4.76627025 2.31732173 11.01553055 9.56840396 2.31434153 4.09219647 2.37173920 2.32754818 8.24673206 9.57084842 2.30931111 12.41046272 2.37061640 2.32305203 8.24458809 4.76667639 2.31450510 6.85986247 7.16767215 2.31315358 5.47324150 4.76648215 2.31248131 15.17209180 7.16566869 2.31116494 9.63075650 2.36823243 2.31632494 13.78586307 9.56999494 2.31727147 6.85621001 2.36908169 2.31724590 16.56047437 9.56895528 2.31699547 5.47770485 3.16697380 4.58515355 4.08603883 5.56499807 4.56294879 2.71001589 3.16530390 4.59302327 12.39583802 5.56024877 4.56790484 6.85940547 0.76502336 4.57778586 11.01656272 7.96447717 4.57179757 4.08616518 0.76035221 4.57344281 13.78868030 7.97068850 4.56527502 9.63026034 5.55929072 4.57597764 8.25067107 3.15570812 4.56686128 6.86754108 5.56744416 4.55850087 11.02048456 3.15848613 4.56981969 8.24291638 7.96927189 4.56686564 1.31665059 0.76580924 4.57314619 5.47229787 7.97460065 4.56229540 9.63171817 0.76617948 4.57673503 6.85972081 3.95231698 6.82325139 5.46735211 1.54080370 6.87646727 4.06628108 3.97214838 6.87957762 8.24941957 1.54866640 6.88720097 5.48238472 6.39172637 6.81519341 15.17078677 8.76535986 6.87703321 13.76854758 6.37476900 6.84264213 12.39886167 8.76068228 6.87365732 2.69851754 1.54976232 6.87719038 12.39260646 3.95829192 6.87670579 11.01692887 1.55550164 6.87618750 9.65296912 3.95410911 6.86623995 9.63098007 8.75777235 6.87422297 8.27059786 6.38457188 6.86090302 6.86457364 8.76549429 6.87408323 11.01332944 6.35793511 6.87679120 8.05405349 3.72570497 9.24069092 7.96674822 5.27012672 9.03658001 5.53152461 4.67517260 9.40996974 4.61122092 5.91199453 9.36350854 7.41992385 4.46430336 9.15476522 4.59793673 4.93887630 9.26651968 8.80319754 3.99896038 11.27572286 6.57232323 5.21836570 11.63528539 7.41449389 4.04027963 11.65776730 -------------------------------------------------------------------------------------------------------- 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 4647 (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) : 0.4227812E+04 (-0.2538729E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14415.719262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851631 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403498.60987389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88488027 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00061897 eigenvalues EBANDS = 2468.21956746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.81160008 eV energy without entropy = 4227.81221905 energy(sigma->0) = 4227.81180641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4332118E+04 (-0.3927763E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14415.719262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851631 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403498.60987389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88488027 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00288627 eigenvalues EBANDS = -1863.90187511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.30633724 eV energy without entropy = -104.30922352 energy(sigma->0) = -104.30729934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3223896E+03 (-0.3012767E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14415.719262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851631 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403498.60987389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88488027 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00981415 eigenvalues EBANDS = -2186.29839114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.69592540 eV energy without entropy = -426.70573955 energy(sigma->0) = -426.69919679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8493661E+01 (-0.8395185E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14415.719262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851631 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403498.60987389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88488027 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01206742 eigenvalues EBANDS = -2194.79430528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.18958627 eV energy without entropy = -435.20165369 energy(sigma->0) = -435.19360874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2910298E+00 (-0.2902764E+00) number of electron 674.0000011 magnetization 69.8793753 augmentation part 188.3742917 magnetization 53.5843970 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14415.719262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10000E+02 rms(broyden)= 0.99998E+01 rms(prec ) = 0.10075E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851631 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403498.60987389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88488027 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01233363 eigenvalues EBANDS = -2195.08560133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.48061611 eV energy without entropy = -435.49294974 energy(sigma->0) = -435.48472732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.4651303E+02 (-0.1104611E+02) number of electron 674.0000011 magnetization 67.1250702 augmentation part 199.4146908 magnetization 50.4203373 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.794859 electrons x Angstroem Tr[quadrupol] -14402.214243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018483 eV added-field ion interaction 6.677089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72508E+01 rms(broyden)= 0.72502E+01 rms(prec ) = 0.77644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 0.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31087691 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402660.21628281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07349599 PAW double counting = 52116.50442355 -50408.42296868 entropy T*S EENTRO = 0.01837858 eigenvalues EBANDS = -2908.04271792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96758918 eV energy without entropy = -388.98596776 energy(sigma->0) = -388.97371537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.4074492E+03 (-0.4358367E+02) number of electron 674.0000010 magnetization 65.6012411 augmentation part 182.0090982 magnetization 46.1291058 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.468092 electrons x Angstroem Tr[quadrupol] -14420.685317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.223912 eV added-field ion interaction -131.527308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14805E+02 rms(broyden)= 0.14804E+02 rms(prec ) = 0.19825E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6098 1.0700 0.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1220.90105109 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403493.01102147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.66973761 PAW double counting = 56097.57122159 -54422.75857014 entropy T*S EENTRO = -0.01182666 eigenvalues EBANDS = -2302.58459222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -796.41679500 eV energy without entropy = -796.40496834 energy(sigma->0) = -796.41285278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10017 total energy-change (2. order) : 0.2994807E+03 (-0.1104764E+02) number of electron 674.0000011 magnetization 62.8093720 augmentation part 195.8116353 magnetization 50.7015845 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.979101 electrons x Angstroem Tr[quadrupol] -14419.274099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.114587 eV added-field ion interaction 52.054337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91080E+01 rms(broyden)= 0.91077E+01 rms(prec ) = 0.10258E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6288 1.3984 0.3228 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.59202124 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403261.00126522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.32317595 PAW double counting = 58073.89701645 -56423.56741822 entropy T*S EENTRO = -0.01129657 eigenvalues EBANDS = -2394.97549173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.93605290 eV energy without entropy = -496.92475633 energy(sigma->0) = -496.93228738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.7622562E+02 (-0.6735468E+01) number of electron 674.0000011 magnetization 60.1244388 augmentation part 199.7738877 magnetization 49.5353255 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.654786 electrons x Angstroem Tr[quadrupol] -14399.564469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012543 eV added-field ion interaction -13.314946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58850E+01 rms(broyden)= 0.58845E+01 rms(prec ) = 0.79768E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7141 1.7010 0.6555 0.3772 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.32478152 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402647.00938046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.28750067 PAW double counting = 60810.23967407 -59189.22932957 entropy T*S EENTRO = -0.02006953 eigenvalues EBANDS = -2843.11081427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.71043236 eV energy without entropy = -420.69036284 energy(sigma->0) = -420.70374252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.4586641E+02 (-0.3831830E+01) number of electron 674.0000011 magnetization 58.0565070 augmentation part 200.2952204 magnetization 42.2068941 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.659587 electrons x Angstroem Tr[quadrupol] -14421.641549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080575 eV added-field ion interaction -53.553626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31021E+01 rms(broyden)= 0.31020E+01 rms(prec ) = 0.41906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7194 1.8830 0.6107 0.6107 0.3678 0.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.01807012 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403181.41345399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.63331201 PAW double counting = 61284.76734106 -59657.47488676 entropy T*S EENTRO = 0.01286019 eigenvalues EBANDS = -2232.19447210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.84402427 eV energy without entropy = -374.85688447 energy(sigma->0) = -374.84831100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.1585113E+02 (-0.2017795E+01) number of electron 674.0000011 magnetization 56.5076119 augmentation part 200.4943085 magnetization 40.9181050 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.268666 electrons x Angstroem Tr[quadrupol] -14428.025313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002112 eV added-field ion interaction 10.272841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44858E+01 rms(broyden)= 0.44851E+01 rms(prec ) = 0.59316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6939 2.1633 0.6949 0.4598 0.4598 0.1258 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.92300018 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403274.94953056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39122799 PAW double counting = 61944.12652892 -60320.94399645 entropy T*S EENTRO = -0.01816440 eigenvalues EBANDS = -2213.03142056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.69514969 eV energy without entropy = -390.67698529 energy(sigma->0) = -390.68909489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) : 0.1432971E+02 (-0.5609162E+00) number of electron 674.0000011 magnetization 55.6544161 augmentation part 200.7200950 magnetization 40.2712765 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.414127 electrons x Angstroem Tr[quadrupol] -14422.528966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005017 eV added-field ion interaction 14.599148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28022E+01 rms(broyden)= 0.28021E+01 rms(prec ) = 0.35349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6571 2.0219 0.6259 0.6259 0.4657 0.4657 0.1256 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.24640156 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403168.03058996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70187893 PAW double counting = 62585.12800685 -60969.31225212 entropy T*S EENTRO = -0.00528312 eigenvalues EBANDS = -2301.90081189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.36544456 eV energy without entropy = -376.36016144 energy(sigma->0) = -376.36368352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) : 0.2629858E+01 (-0.2839439E+00) number of electron 674.0000011 magnetization 54.6586222 augmentation part 201.2075122 magnetization 38.5854050 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.535005 electrons x Angstroem Tr[quadrupol] -14416.813545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008374 eV added-field ion interaction 14.071722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20039E+01 rms(broyden)= 0.20039E+01 rms(prec ) = 0.25674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.0773 0.6417 0.6417 0.6036 0.1257 0.3794 0.3794 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.71561970 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403037.04586382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35806369 PAW double counting = 62253.33376917 -60634.41699745 entropy T*S EENTRO = 0.00117440 eigenvalues EBANDS = -2432.48855702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.73558613 eV energy without entropy = -373.73676053 energy(sigma->0) = -373.73597760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) :-0.1166511E+01 (-0.1540003E+00) number of electron 674.0000011 magnetization 52.9092979 augmentation part 201.1347818 magnetization 37.2377583 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.529945 electrons x Angstroem Tr[quadrupol] -14413.653201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008216 eV added-field ion interaction 18.682056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13087E+01 rms(broyden)= 0.13086E+01 rms(prec ) = 0.14068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6429 2.1420 0.7917 0.7917 0.6176 0.4070 0.4070 0.1256 0.2834 0.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.32611070 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402974.78114597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.37923402 PAW double counting = 62379.42224798 -60761.49965536 entropy T*S EENTRO = -0.01450233 eigenvalues EBANDS = -2496.54159153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.90209729 eV energy without entropy = -374.88759496 energy(sigma->0) = -374.89726318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) :-0.5061946E+01 (-0.1225776E+00) number of electron 674.0000011 magnetization 50.8791520 augmentation part 201.0947594 magnetization 35.7921243 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.510626 electrons x Angstroem Tr[quadrupol] -14410.531961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007628 eV added-field ion interaction 14.954005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15809E+01 rms(broyden)= 0.15808E+01 rms(prec ) = 0.18989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6514 2.0485 0.8475 0.8475 0.6742 0.6742 0.4131 0.4131 0.1256 0.2453 0.2255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.59864802 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402936.29630674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.94698084 PAW double counting = 62598.58851766 -60982.14044086 entropy T*S EENTRO = -0.01784559 eigenvalues EBANDS = -2531.45080226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.96404373 eV energy without entropy = -379.94619814 energy(sigma->0) = -379.95809520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.2715917E+01 (-0.1478033E+00) number of electron 674.0000011 magnetization 48.9007520 augmentation part 200.6245763 magnetization 33.3402948 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.332742 electrons x Angstroem Tr[quadrupol] -14412.853626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003239 eV added-field ion interaction 6.766237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12914E+01 rms(broyden)= 0.12914E+01 rms(prec ) = 0.15573E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 1.9175 1.0958 1.0958 0.7141 0.7141 0.4369 0.3794 0.3794 0.1256 0.2779 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.41526936 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403017.20950648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.41409891 PAW double counting = 62525.86516195 -60906.51125780 entropy T*S EENTRO = -0.00527164 eigenvalues EBANDS = -2446.45566059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67996111 eV energy without entropy = -382.67468947 energy(sigma->0) = -382.67820390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.3581860E+01 (-0.1440022E+00) number of electron 674.0000011 magnetization 45.7655372 augmentation part 200.2568504 magnetization 30.5824454 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.173260 electrons x Angstroem Tr[quadrupol] -14415.428120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000878 eV added-field ion interaction 3.006259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94000E+00 rms(broyden)= 0.93997E+00 rms(prec ) = 0.10825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 1.8611 1.8611 1.1390 0.6872 0.6872 0.6752 0.3776 0.3776 0.1256 0.2782 0.2386 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.65765164 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403091.35627011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64976321 PAW double counting = 62441.34974895 -60819.89133488 entropy T*S EENTRO = -0.00473605 eigenvalues EBANDS = -2371.47384953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.26182159 eV energy without entropy = -386.25708553 energy(sigma->0) = -386.26024290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.4981712E+01 (-0.1401680E+00) number of electron 674.0000011 magnetization 43.4999295 augmentation part 200.1617670 magnetization 28.9777299 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.070903 electrons x Angstroem Tr[quadrupol] -14416.649353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 3.134155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74683E+00 rms(broyden)= 0.74682E+00 rms(prec ) = 0.88838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 2.0406 2.0406 1.1109 0.6880 0.6880 0.7057 0.3979 0.3979 0.3971 0.1256 0.2592 0.2592 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.78627892 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403124.69139975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.05698638 PAW double counting = 62423.66926162 -60802.08664328 entropy T*S EENTRO = -0.00494719 eigenvalues EBANDS = -2339.78027543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.24353354 eV energy without entropy = -391.23858636 energy(sigma->0) = -391.24188448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10684 total energy-change (2. order) :-0.3180073E+01 (-0.7703580E-01) number of electron 674.0000011 magnetization 40.5780276 augmentation part 200.2603314 magnetization 26.8047034 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.092741 electrons x Angstroem Tr[quadrupol] -14416.145280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 4.929590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77542E+00 rms(broyden)= 0.77541E+00 rms(prec ) = 0.95677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 2.2181 2.2181 0.9483 0.9483 0.7431 0.7431 0.5889 0.3918 0.3918 0.1256 0.3480 0.2691 0.2351 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.58160931 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403107.31248722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.79821708 PAW double counting = 62397.80972144 -60776.67956416 entropy T*S EENTRO = -0.00967371 eigenvalues EBANDS = -2359.41863400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.42360606 eV energy without entropy = -394.41393235 energy(sigma->0) = -394.42038149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11503 total energy-change (2. order) :-0.3482868E+01 (-0.1248927E+00) number of electron 674.0000011 magnetization 38.9597594 augmentation part 200.3916806 magnetization 26.4483191 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.177062 electrons x Angstroem Tr[quadrupol] -14415.544977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000917 eV added-field ion interaction 9.939919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75616E+00 rms(broyden)= 0.75616E+00 rms(prec ) = 0.89414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 2.2370 2.2370 1.0282 1.0282 0.7571 0.7571 0.5241 0.5241 0.3821 0.3821 0.1256 0.2775 0.2466 0.2466 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.59127288 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403079.42190020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.38113994 PAW double counting = 62278.89426737 -60657.49616914 entropy T*S EENTRO = -0.01801558 eigenvalues EBANDS = -2393.64427463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.90647416 eV energy without entropy = -397.88845858 energy(sigma->0) = -397.90046897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10735 total energy-change (2. order) :-0.1529843E+01 (-0.3956875E-01) number of electron 674.0000011 magnetization 36.6617628 augmentation part 200.4137951 magnetization 24.8335937 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.217833 electrons x Angstroem Tr[quadrupol] -14415.373397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction 12.228724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72442E+00 rms(broyden)= 0.72442E+00 rms(prec ) = 0.85062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7498 2.5542 2.0153 1.2530 1.2530 0.7115 0.7115 0.6750 0.6750 0.3863 0.3863 0.1256 0.3218 0.2663 0.2525 0.1899 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.87960680 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403070.82660454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.34368112 PAW double counting = 62231.99019090 -60610.45240607 entropy T*S EENTRO = -0.02083510 eigenvalues EBANDS = -2405.15715518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.43631689 eV energy without entropy = -399.41548178 energy(sigma->0) = -399.42937185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.2051277E+01 (-0.5577825E-01) number of electron 674.0000011 magnetization 31.8571578 augmentation part 200.3887999 magnetization 20.8914788 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.245977 electrons x Angstroem Tr[quadrupol] -14415.360363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001770 eV added-field ion interaction 13.808683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74019E+00 rms(broyden)= 0.74018E+00 rms(prec ) = 0.87302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8542 3.7541 2.2430 1.4922 1.4922 0.7111 0.7111 0.6890 0.6890 0.6246 0.3877 0.3877 0.1256 0.3147 0.2670 0.2399 0.1903 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.45918345 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403068.17635914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.91953384 PAW double counting = 62192.74960780 -60571.14092675 entropy T*S EENTRO = -0.01598728 eigenvalues EBANDS = -2410.08985148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.48759435 eV energy without entropy = -401.47160708 energy(sigma->0) = -401.48226526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12685 total energy-change (2. order) :-0.3370187E+01 (-0.1573141E+00) number of electron 674.0000011 magnetization 27.2425757 augmentation part 200.2601750 magnetization 18.2246212 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.206658 electrons x Angstroem Tr[quadrupol] -14416.259498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001249 eV added-field ion interaction 10.368239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67712E+00 rms(broyden)= 0.67711E+00 rms(prec ) = 0.76681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 4.9479 2.3766 1.5488 1.5488 0.7224 0.7224 0.7185 0.7185 0.6844 0.3858 0.3858 0.1256 0.3617 0.2883 0.2692 0.2395 0.1902 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.01926094 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403084.79518799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.56572426 PAW double counting = 62076.31501852 -60454.06910377 entropy T*S EENTRO = -0.02198464 eigenvalues EBANDS = -2391.67871364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.85778113 eV energy without entropy = -404.83579649 energy(sigma->0) = -404.85045292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12512 total energy-change (2. order) :-0.3036431E+01 (-0.1150482E+00) number of electron 674.0000011 magnetization 25.4881372 augmentation part 200.1508533 magnetization 18.2844777 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.091453 electrons x Angstroem Tr[quadrupol] -14417.877521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction 4.315397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50734E+00 rms(broyden)= 0.50733E+00 rms(prec ) = 0.52458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 5.2703 2.3926 1.5800 1.5800 0.7256 0.7256 0.7429 0.7429 0.6265 0.3843 0.3843 0.1256 0.3463 0.2842 0.2842 0.2636 0.2396 0.1903 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.96742332 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403110.53144602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.19987793 PAW double counting = 61941.15631493 -60318.06652648 entropy T*S EENTRO = -0.02713347 eigenvalues EBANDS = -2361.39992729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.89421188 eV energy without entropy = -407.86707841 energy(sigma->0) = -407.88516739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11005 total energy-change (2. order) :-0.1853395E+01 (-0.1729506E-01) number of electron 674.0000011 magnetization 24.8596261 augmentation part 200.1076955 magnetization 18.4644587 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.024144 electrons x Angstroem Tr[quadrupol] -14418.632669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.139275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47521E+00 rms(broyden)= 0.47520E+00 rms(prec ) = 0.48176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 5.2927 2.3971 1.5853 1.5853 0.7260 0.7260 0.7436 0.7436 0.6207 0.3840 0.3840 0.1256 0.3403 0.2731 0.2731 0.2635 0.2398 0.1903 0.2013 0.0853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79152927 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403121.69795111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55385425 PAW double counting = 61905.25819503 -60281.98303966 entropy T*S EENTRO = -0.02994076 eigenvalues EBANDS = -2347.44745906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74760684 eV energy without entropy = -409.71766608 energy(sigma->0) = -409.73762659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.5606544E+00 (-0.3205878E-02) number of electron 674.0000011 magnetization 24.8239726 augmentation part 200.0971502 magnetization 18.7668687 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.003841 electrons x Angstroem Tr[quadrupol] -14418.910860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.181231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47597E+00 rms(broyden)= 0.47597E+00 rms(prec ) = 0.48157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8588 5.1564 2.3247 1.5538 1.5538 0.7789 0.7249 0.7249 0.7515 0.7515 0.5576 0.4836 0.3860 0.3860 0.1256 0.3812 0.3183 0.2663 0.2395 0.1902 0.1995 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47103898 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403125.83424452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05086176 PAW double counting = 61896.72936638 -60273.42274594 entropy T*S EENTRO = -0.03055261 eigenvalues EBANDS = -2342.07919048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30826123 eV energy without entropy = -410.27770862 energy(sigma->0) = -410.29807703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) :-0.4554996E-01 (-0.6412025E-03) number of electron 674.0000011 magnetization 24.4944246 augmentation part 200.0950233 magnetization 18.4577500 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.005118 electrons x Angstroem Tr[quadrupol] -14418.926615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.241515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47555E+00 rms(broyden)= 0.47555E+00 rms(prec ) = 0.48110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8234 5.1353 2.3163 1.5536 1.5536 0.8531 0.7249 0.7249 0.7510 0.7510 0.5221 0.5221 0.3861 0.3861 0.3862 0.1256 0.3182 0.2663 0.2395 0.1998 0.1903 0.1826 0.0263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41075523 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403126.03229092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00797737 PAW double counting = 61896.14973525 -60272.84178393 entropy T*S EENTRO = -0.03055730 eigenvalues EBANDS = -2341.82485207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35381119 eV energy without entropy = -410.32325389 energy(sigma->0) = -410.34362543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10592 total energy-change (2. order) :-0.1037551E+00 (-0.4772087E-03) number of electron 674.0000011 magnetization 28.9324683 augmentation part 200.0948170 magnetization 23.0802910 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.012323 electrons x Angstroem Tr[quadrupol] -14419.037580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.581512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48002E+00 rms(broyden)= 0.48001E+00 rms(prec ) = 0.48460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 5.3082 2.9767 2.1841 1.5064 1.5064 0.9151 0.9151 0.7245 0.7245 0.7347 0.6129 0.6129 0.3866 0.3866 0.3533 0.1256 0.3001 0.2718 0.2563 0.2397 0.1902 0.1980 0.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07075415 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403126.93253962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90577983 PAW double counting = 61889.42430462 -60266.07033965 entropy T*S EENTRO = -0.03051239 eigenvalues EBANDS = -2340.63221843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45756629 eV energy without entropy = -410.42705391 energy(sigma->0) = -410.44739550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17508 total energy-change (2. order) : 0.8547714E+00 (-0.5559472E-01) number of electron 674.0000011 magnetization 31.9719218 augmentation part 200.0789297 magnetization 23.1785607 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.009272 electrons x Angstroem Tr[quadrupol] -14418.344300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.437534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44422E+00 rms(broyden)= 0.44420E+00 rms(prec ) = 0.45419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9719 5.1967 4.2770 2.1867 1.5013 1.5013 1.0130 1.0130 0.7222 0.7222 0.6540 0.6540 0.6125 0.3863 0.3863 0.1256 0.3719 0.3719 0.3147 0.2684 0.2684 0.2394 0.1902 0.1979 0.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08980241 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403135.10950007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20005254 PAW double counting = 61940.76558461 -60318.00246786 entropy T*S EENTRO = -0.01022811 eigenvalues EBANDS = -2333.34324355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60279485 eV energy without entropy = -409.59256673 energy(sigma->0) = -409.59938547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16823 total energy-change (2. order) : 0.7803703E+00 (-0.2542922E-01) number of electron 674.0000011 magnetization 32.9572064 augmentation part 200.0633995 magnetization 23.0426558 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.031807 electrons x Angstroem Tr[quadrupol] -14417.931993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.500904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55853E+00 rms(broyden)= 0.55853E+00 rms(prec ) = 0.58204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 5.1640 4.4176 2.1902 1.5007 1.5007 1.0166 1.0166 0.7221 0.7221 0.6559 0.6559 0.6061 0.3863 0.3863 0.3716 0.3716 0.1256 0.3152 0.2687 0.2687 0.2394 0.1902 0.1979 0.1497 0.0303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15314549 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403139.40131823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.26438422 PAW double counting = 61970.82369356 -60348.42096463 entropy T*S EENTRO = -0.01100023 eigenvalues EBANDS = -2330.03756993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82242455 eV energy without entropy = -408.81142433 energy(sigma->0) = -408.81875781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12809 total energy-change (2. order) : 0.4892483E+00 (-0.2653054E-02) number of electron 674.0000011 magnetization 24.3425203 augmentation part 200.0672302 magnetization 14.1311924 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.050706 electrons x Angstroem Tr[quadrupol] -14417.660067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction 2.392661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58681E+00 rms(broyden)= 0.58681E+00 rms(prec ) = 0.61023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 6.3360 2.1495 1.5626 1.5626 1.5759 1.5759 1.0291 1.0291 0.7226 0.7226 0.6777 0.6777 0.5627 0.5627 0.3866 0.3866 0.1256 0.3560 0.3108 0.2704 0.2704 0.2392 0.1902 0.1980 0.2312 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04485709 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403137.67495573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.77554163 PAW double counting = 61980.40449735 -60358.09793766 entropy T*S EENTRO = -0.01201216 eigenvalues EBANDS = -2332.58037202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.33317630 eV energy without entropy = -408.32116414 energy(sigma->0) = -408.32917224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17606 total energy-change (2. order) :-0.2538833E+01 (-0.1680279E+00) number of electron 674.0000011 magnetization 17.6997557 augmentation part 200.0052787 magnetization 10.7425121 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.176003 electrons x Angstroem Tr[quadrupol] -14420.723768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000906 eV added-field ion interaction -7.254877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52877E+00 rms(broyden)= 0.52875E+00 rms(prec ) = 0.57358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 8.1705 2.1715 1.7826 1.7826 1.7187 1.7187 1.1089 1.1089 0.7228 0.7228 0.7099 0.7099 0.5616 0.5616 0.3867 0.3867 0.3677 0.3677 0.1256 0.3042 0.2712 0.2576 0.2396 0.1902 0.1980 0.2034 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.39648789 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403166.67810317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28977619 PAW double counting = 61894.20269017 -60271.16348447 entropy T*S EENTRO = -0.02250366 eigenvalues EBANDS = -2294.70407743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87200929 eV energy without entropy = -410.84950562 energy(sigma->0) = -410.86450806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17314 total energy-change (2. order) :-0.1335341E+01 (-0.6426121E-01) number of electron 674.0000011 magnetization 7.4673801 augmentation part 199.9565798 magnetization 3.6264386 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.413785 electrons x Angstroem Tr[quadrupol] -14423.776859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005009 eV added-field ion interaction -13.352539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59017E+00 rms(broyden)= 0.59015E+00 rms(prec ) = 0.65119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 12.7993 2.2103 1.9442 1.9442 1.6980 1.6980 1.1647 1.1647 0.7233 0.7233 0.7156 0.7156 0.6047 0.5229 0.5229 0.3865 0.3865 0.3758 0.1256 0.3079 0.2882 0.2676 0.2554 0.2394 0.1902 0.1980 0.1498 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.29472283 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403193.86413959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97491500 PAW double counting = 61826.60198026 -60203.20632073 entropy T*S EENTRO = -0.02017538 eigenvalues EBANDS = -2261.79553799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20735039 eV energy without entropy = -412.18717501 energy(sigma->0) = -412.20062527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17578 total energy-change (2. order) :-0.1513000E+01 (-0.6943812E-01) number of electron 674.0000011 magnetization 7.7689840 augmentation part 199.3273435 magnetization 6.7863972 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.736195 electrons x Angstroem Tr[quadrupol] -14427.603871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015856 eV added-field ion interaction -17.166895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81668E+00 rms(broyden)= 0.81470E+00 rms(prec ) = 0.94066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 12.7154 2.1896 1.9097 1.9097 1.7151 1.7151 1.1852 1.1852 0.7233 0.7233 0.7164 0.7164 0.5970 0.5267 0.5267 0.3866 0.3866 0.3748 0.1256 0.0492 0.3069 0.2888 0.2673 0.2554 0.2394 0.1980 0.1902 0.1498 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46952024 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403215.86065800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40434188 PAW double counting = 61720.80348075 -60096.94838875 entropy T*S EENTRO = 0.01745716 eigenvalues EBANDS = -2236.41330918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.72035070 eV energy without entropy = -413.73780786 energy(sigma->0) = -413.72616976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11721 total energy-change (2. order) :-0.3661704E+00 (-0.1199003E-02) number of electron 674.0000011 magnetization 7.7880116 augmentation part 199.2630936 magnetization 6.8694071 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.696002 electrons x Angstroem Tr[quadrupol] -14426.541073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014172 eV added-field ion interaction -39.072278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87770E+00 rms(broyden)= 0.87756E+00 rms(prec ) = 0.10184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 12.9235 2.1895 1.9316 1.9316 1.7136 1.7136 1.1667 1.1667 0.7233 0.7233 0.7110 0.7110 0.6140 0.5257 0.5257 0.3865 0.3865 0.3739 0.1256 0.1128 0.1128 0.3070 0.2889 0.2671 0.2553 0.2394 0.1980 0.1902 0.1498 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.56582099 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403219.04186150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09802813 PAW double counting = 61724.16049335 -60100.34683604 entropy T*S EENTRO = 0.01718565 eigenvalues EBANDS = -2211.34655686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08652109 eV energy without entropy = -414.10370674 energy(sigma->0) = -414.09224964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) : 0.1020401E+00 (-0.1942596E-02) number of electron 674.0000011 magnetization 7.8559687 augmentation part 199.5944311 magnetization 6.0469074 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.643735 electrons x Angstroem Tr[quadrupol] -14425.873554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012123 eV added-field ion interaction -45.741330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71970E+00 rms(broyden)= 0.71876E+00 rms(prec ) = 0.82429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0792 13.1695 2.1870 1.9474 1.9474 1.7002 1.7002 1.1684 1.1684 0.7232 0.7232 0.7123 0.7123 0.6039 0.5177 0.5177 0.3866 0.3866 0.1549 0.3776 0.1256 0.2229 0.2229 0.3075 0.2912 0.2669 0.2543 0.2394 0.1980 0.1902 0.1498 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.89881773 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403216.52233074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19296708 PAW double counting = 61738.08191184 -60114.27200330 entropy T*S EENTRO = 0.01948498 eigenvalues EBANDS = -2207.19053376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98448097 eV energy without entropy = -414.00396595 energy(sigma->0) = -413.99097596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13178 total energy-change (2. order) :-0.2642311E+00 (-0.2775183E-02) number of electron 674.0000011 magnetization 6.3591589 augmentation part 199.9923596 magnetization 5.0921997 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.557562 electrons x Angstroem Tr[quadrupol] -14425.626792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009095 eV added-field ion interaction -44.608886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66109E+00 rms(broyden)= 0.65962E+00 rms(prec ) = 0.85021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0891 14.1572 2.0467 2.0376 2.0376 1.6968 1.6968 1.1307 1.1307 0.7247 0.7247 0.7528 0.7528 0.5984 0.4774 0.4533 0.4533 0.3864 0.3864 0.1523 0.2811 0.2811 0.1256 0.3245 0.2870 0.2733 0.2733 0.2401 0.2513 0.1902 0.1980 0.1498 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.03429036 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403209.49270119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07613046 PAW double counting = 61755.49313341 -60131.70527684 entropy T*S EENTRO = 0.01076251 eigenvalues EBANDS = -2215.47225592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24871202 eV energy without entropy = -414.25947453 energy(sigma->0) = -414.25229952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14269 total energy-change (2. order) : 0.8422418E-01 (-0.3060128E-02) number of electron 674.0000011 magnetization 6.0744844 augmentation part 199.9998699 magnetization 5.1046275 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.570505 electrons x Angstroem Tr[quadrupol] -14425.800270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009522 eV added-field ion interaction -49.048707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60312E+00 rms(broyden)= 0.60305E+00 rms(prec ) = 0.79140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0790 14.1986 2.1206 2.1206 1.9743 1.7110 1.7110 1.0820 1.0820 0.8215 0.8215 0.7252 0.7252 0.5931 0.5525 0.5525 0.5201 0.3868 0.3868 0.1578 0.3693 0.3693 0.1256 0.3112 0.2191 0.2191 0.2766 0.2658 0.2503 0.2393 0.1980 0.1902 0.1498 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.59404215 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403210.50103407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05789245 PAW double counting = 61785.14156655 -60161.61361224 entropy T*S EENTRO = 0.01199858 eigenvalues EBANDS = -2209.66254645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16448784 eV energy without entropy = -414.17648643 energy(sigma->0) = -414.16848737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12380 total energy-change (2. order) :-0.3213706E-01 (-0.1115648E-02) number of electron 674.0000011 magnetization 4.5251824 augmentation part 200.0086093 magnetization 3.6191095 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.572390 electrons x Angstroem Tr[quadrupol] -14425.465096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009585 eV added-field ion interaction -50.918622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51590E+00 rms(broyden)= 0.51589E+00 rms(prec ) = 0.66464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 16.0628 2.3140 2.3140 1.8502 1.6492 1.6492 1.1679 1.1679 1.0562 1.0562 0.7219 0.7219 0.6492 0.6492 0.6021 0.5147 0.5147 0.3867 0.3867 0.1587 0.3645 0.1256 0.2259 0.2259 0.3078 0.2858 0.2678 0.2536 0.2395 0.1498 0.1902 0.1982 0.1998 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.72406415 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403203.66553542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87862852 PAW double counting = 61811.71415998 -60188.43142851 entropy T*S EENTRO = 0.01030401 eigenvalues EBANDS = -2214.23402283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19662491 eV energy without entropy = -414.20692892 energy(sigma->0) = -414.20005958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15021 total energy-change (2. order) :-0.3481154E+00 (-0.4416837E-02) number of electron 674.0000011 magnetization 1.7697248 augmentation part 200.0605255 magnetization 1.1536173 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.592520 electrons x Angstroem Tr[quadrupol] -14425.258366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010271 eV added-field ion interaction -49.173649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38885E+00 rms(broyden)= 0.38885E+00 rms(prec ) = 0.47897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 19.4610 2.4827 2.4827 1.5944 1.5944 1.6276 1.4447 1.4447 1.0196 1.0196 0.7222 0.7222 0.6918 0.6918 0.6161 0.5359 0.5359 0.3867 0.3867 0.1588 0.3671 0.1256 0.2262 0.2262 0.3089 0.3025 0.2735 0.2661 0.2471 0.2397 0.1980 0.1902 0.1498 0.1817 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.46835146 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403183.80442014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29685657 PAW double counting = 61843.91786797 -60221.14850278 entropy T*S EENTRO = 0.00664040 eigenvalues EBANDS = -2235.08873893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54474026 eV energy without entropy = -414.55138066 energy(sigma->0) = -414.54695373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15732 total energy-change (2. order) :-0.5653436E+00 (-0.6340415E-02) number of electron 674.0000011 magnetization 0.9062797 augmentation part 200.1487841 magnetization 0.8215314 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.632498 electrons x Angstroem Tr[quadrupol] -14425.098291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011703 eV added-field ion interaction -50.604255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24853E+00 rms(broyden)= 0.24852E+00 rms(prec ) = 0.28224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 21.5718 2.6156 2.6156 1.5861 1.5861 1.5837 1.4827 1.4827 0.9852 0.9852 0.7226 0.7226 0.7522 0.7522 0.6415 0.5410 0.5410 0.3867 0.3867 0.4456 0.1588 0.3581 0.1256 0.2263 0.2263 0.3024 0.3024 0.2684 0.2568 0.2395 0.2326 0.1902 0.1980 0.1498 0.1807 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.03631240 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403160.62458860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40146322 PAW double counting = 61852.99416982 -60230.80995154 entropy T*S EENTRO = 0.00336223 eigenvalues EBANDS = -2255.91805658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11008385 eV energy without entropy = -415.11344608 energy(sigma->0) = -415.11120459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13035 total energy-change (2. order) :-0.3962701E+00 (-0.1439764E-02) number of electron 674.0000011 magnetization 1.1845100 augmentation part 200.1676832 magnetization 1.2528019 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.646627 electrons x Angstroem Tr[quadrupol] -14425.022487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012232 eV added-field ion interaction -49.805400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20833E+00 rms(broyden)= 0.20833E+00 rms(prec ) = 0.22611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 21.9085 2.6501 2.6501 1.5892 1.5892 1.5775 1.5238 1.5238 0.9834 0.9834 0.7229 0.7229 0.7869 0.7869 0.6576 0.5483 0.5483 0.3867 0.3867 0.4417 0.1588 0.3582 0.3582 0.1256 0.2271 0.2271 0.3120 0.2743 0.2679 0.2572 0.2392 0.2314 0.1902 0.1980 0.1498 0.1802 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.83463829 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403151.04364096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87031682 PAW double counting = 61856.17337386 -60234.17154127 entropy T*S EENTRO = 0.00329673 eigenvalues EBANDS = -2265.98000265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50635399 eV energy without entropy = -415.50965072 energy(sigma->0) = -415.50745290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.2835368E+00 (-0.5731450E-03) number of electron 674.0000011 magnetization 1.6046232 augmentation part 200.1554336 magnetization 1.5993143 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.641815 electrons x Angstroem Tr[quadrupol] -14424.750167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012051 eV added-field ion interaction -47.519842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17932E+00 rms(broyden)= 0.17932E+00 rms(prec ) = 0.18815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 22.1150 2.6177 2.6177 1.5877 1.5877 1.6061 1.6061 1.5843 1.0249 1.0249 0.8379 0.8379 0.7230 0.7230 0.6289 0.5920 0.5920 0.4932 0.4932 0.3867 0.3867 0.1588 0.3638 0.1256 0.2268 0.2268 0.3100 0.2892 0.2715 0.2639 0.2499 0.2397 0.1902 0.1980 0.2118 0.1498 0.1802 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.12037813 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403143.57724308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53081490 PAW double counting = 61868.37821470 -60246.51825945 entropy T*S EENTRO = 0.00220482 eigenvalues EBANDS = -2275.53320599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78989077 eV energy without entropy = -415.79209559 energy(sigma->0) = -415.79062571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11471 total energy-change (2. order) :-0.2009732E+00 (-0.6005950E-03) number of electron 674.0000011 magnetization 1.8509192 augmentation part 200.1418705 magnetization 1.7332060 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.634738 electrons x Angstroem Tr[quadrupol] -14424.425110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011787 eV added-field ion interaction -45.102062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16220E+00 rms(broyden)= 0.16220E+00 rms(prec ) = 0.16951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 22.4308 2.4702 2.4702 1.5820 1.5820 1.7482 1.7482 1.6128 1.1155 1.1155 0.9022 0.9022 0.7226 0.7226 0.6534 0.6534 0.5844 0.5284 0.5284 0.3867 0.3867 0.1588 0.3664 0.1256 0.2267 0.2267 0.3191 0.2967 0.2967 0.2680 0.2550 0.2395 0.2321 0.1980 0.1902 0.1498 0.1796 0.1827 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.53842199 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403135.27971684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28349975 PAW double counting = 61877.58011940 -60255.85072248 entropy T*S EENTRO = 0.00162592 eigenvalues EBANDS = -2286.07129686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99086394 eV energy without entropy = -415.99248985 energy(sigma->0) = -415.99140591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11400 total energy-change (2. order) :-0.1668606E+00 (-0.5920682E-03) number of electron 674.0000011 magnetization 1.7204852 augmentation part 200.1384040 magnetization 1.5203916 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.619163 electrons x Angstroem Tr[quadrupol] -14424.016715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011215 eV added-field ion interaction -42.148046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15078E+00 rms(broyden)= 0.15078E+00 rms(prec ) = 0.16057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 22.5733 2.3876 2.3876 1.5829 1.5829 1.7988 1.7356 1.7356 1.1682 1.1682 0.9114 0.9114 0.7224 0.7224 0.6954 0.6954 0.5786 0.5134 0.5134 0.3867 0.3867 0.1588 0.3941 0.3593 0.2268 0.2268 0.1256 0.3068 0.3068 0.2655 0.2655 0.2575 0.2392 0.2318 0.1902 0.1980 0.1498 0.1806 0.1717 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.49301004 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403123.10164510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03974259 PAW double counting = 61880.76670541 -60259.18278017 entropy T*S EENTRO = 0.00115056 eigenvalues EBANDS = -2300.98111310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15772458 eV energy without entropy = -416.15887514 energy(sigma->0) = -416.15810810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.4762636E-01 (-0.2405846E-03) number of electron 674.0000011 magnetization 1.5860805 augmentation part 200.1439181 magnetization 1.3889487 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.613679 electrons x Angstroem Tr[quadrupol] -14423.889844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011017 eV added-field ion interaction -39.943760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13961E+00 rms(broyden)= 0.13961E+00 rms(prec ) = 0.14947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 22.5561 2.5673 2.5673 2.1960 1.5905 1.5905 1.5629 1.5629 1.2669 1.2669 0.9456 0.9456 0.7225 0.7225 0.8031 0.8031 0.5914 0.5455 0.5455 0.5256 0.3867 0.3867 0.1588 0.3834 0.3496 0.2268 0.2268 0.1256 0.3072 0.2852 0.2711 0.2632 0.2500 0.2395 0.2276 0.1980 0.1902 0.1498 0.1804 0.1698 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.69749321 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403116.39778097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93340732 PAW double counting = 61875.07277732 -60253.51893301 entropy T*S EENTRO = 0.00110025 eigenvalues EBANDS = -2309.80062025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20535094 eV energy without entropy = -416.20645119 energy(sigma->0) = -416.20571769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11887 total energy-change (2. order) :-0.1158758E+00 (-0.6215227E-03) number of electron 674.0000011 magnetization 1.4512062 augmentation part 200.1500246 magnetization 1.2363746 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.580131 electrons x Angstroem Tr[quadrupol] -14423.326092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009846 eV added-field ion interaction -36.029223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13132E+00 rms(broyden)= 0.13132E+00 rms(prec ) = 0.13830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 22.5055 2.8108 2.8108 2.2679 1.5956 1.5956 1.6620 1.6620 1.2727 1.2727 1.0183 1.0183 0.7226 0.7226 0.8107 0.8107 0.5851 0.5851 0.5547 0.5440 0.5440 0.3867 0.3867 0.1588 0.3693 0.2268 0.2268 0.1256 0.3372 0.3012 0.2952 0.2676 0.2612 0.2395 0.2473 0.2273 0.1980 0.1902 0.1498 0.1804 0.1699 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.61320196 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403099.38073167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70949878 PAW double counting = 61871.80498128 -60250.31695059 entropy T*S EENTRO = 0.00151778 eigenvalues EBANDS = -2330.55994946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32122672 eV energy without entropy = -416.32274451 energy(sigma->0) = -416.32173265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12430 total energy-change (2. order) :-0.6594024E-01 (-0.7876369E-03) number of electron 674.0000011 magnetization 1.0925225 augmentation part 200.1507621 magnetization 0.8701532 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.534790 electrons x Angstroem Tr[quadrupol] -14422.510859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008367 eV added-field ion interaction -31.617698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13467E+00 rms(broyden)= 0.13467E+00 rms(prec ) = 0.14060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 22.5877 3.0956 3.0956 1.9271 1.9271 1.5978 1.5978 1.8141 1.3102 1.3102 1.1123 1.1123 0.8566 0.8566 0.7226 0.7226 0.6275 0.6275 0.5928 0.5928 0.5335 0.3867 0.3867 0.1588 0.3832 0.3563 0.2268 0.2268 0.1256 0.3014 0.3014 0.2795 0.2685 0.2582 0.2395 0.2454 0.2273 0.1980 0.1902 0.1498 0.1804 0.1696 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.02620576 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403077.66582105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53465102 PAW double counting = 61876.19265754 -60254.81398432 entropy T*S EENTRO = 0.00264560 eigenvalues EBANDS = -2356.47072670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38716697 eV energy without entropy = -416.38981256 energy(sigma->0) = -416.38804883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12462 total energy-change (2. order) :-0.5407913E-01 (-0.9183157E-03) number of electron 674.0000011 magnetization 0.6680500 augmentation part 200.1368299 magnetization 0.5292460 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.478131 electrons x Angstroem Tr[quadrupol] -14421.691933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006688 eV added-field ion interaction -25.414815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14324E+00 rms(broyden)= 0.14321E+00 rms(prec ) = 0.14823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 22.7881 3.3838 3.3838 2.3098 2.3098 1.5982 1.5982 1.3657 1.3657 1.3334 1.1228 1.1228 0.9037 0.9037 0.7226 0.7226 0.6917 0.6917 0.5732 0.5732 0.5305 0.5305 0.3867 0.3867 0.1588 0.3791 0.3465 0.2268 0.2268 0.1256 0.3046 0.2908 0.2735 0.2665 0.2550 0.2395 0.2413 0.2272 0.1980 0.1902 0.1498 0.1804 0.1696 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.23076797 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403054.46653395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38898103 PAW double counting = 61886.88881531 -60265.63508992 entropy T*S EENTRO = 0.00108712 eigenvalues EBANDS = -2385.65647886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44124610 eV energy without entropy = -416.44233322 energy(sigma->0) = -416.44160847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11974 total energy-change (2. order) :-0.4035824E-01 (-0.6920793E-03) number of electron 674.0000011 magnetization -0.0508861 augmentation part 200.1761775 magnetization -0.1899401 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.433849 electrons x Angstroem Tr[quadrupol] -14421.109387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005506 eV added-field ion interaction -21.766589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18114E+00 rms(broyden)= 0.18112E+00 rms(prec ) = 0.18490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 23.2626 3.1085 2.2804 2.2804 1.5525 1.5525 1.7895 1.2869 1.2869 1.1577 1.1577 0.8190 0.8190 0.1571 0.6102 0.6102 0.6151 0.4896 0.4896 0.4230 0.4230 0.2067 0.2067 0.4003 0.3557 0.3214 0.3103 0.1415 0.1479 0.2878 0.1667 0.1690 0.1813 0.1913 0.1981 0.2660 0.2284 0.2373 0.2414 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.88017491 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403038.30891382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30653885 PAW double counting = 61892.57362193 -60271.38176137 entropy T*S EENTRO = 0.00213468 eigenvalues EBANDS = -2405.36060471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48160434 eV energy without entropy = -416.48373902 energy(sigma->0) = -416.48231590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12582 total energy-change (2. order) :-0.1427481E-01 (-0.8705453E-03) number of electron 674.0000011 magnetization -0.0982901 augmentation part 200.1950612 magnetization -0.0947927 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.428040 electrons x Angstroem Tr[quadrupol] -14421.111609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005360 eV added-field ion interaction -20.198044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20023E+00 rms(broyden)= 0.20023E+00 rms(prec ) = 0.20613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 23.2462 3.0512 2.2856 2.2856 2.0865 1.5361 1.5361 1.3794 1.3794 1.1359 1.1359 0.8148 0.8148 0.1577 0.6921 0.6106 0.6106 0.5027 0.5027 0.5188 0.2075 0.2075 0.3769 0.3769 0.3741 0.3555 0.1363 0.3209 0.1482 0.3068 0.1663 0.1692 0.1807 0.1914 0.1981 0.2867 0.2661 0.2284 0.2372 0.2417 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.44886727 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403034.92047132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29747805 PAW double counting = 61880.98743277 -60259.68849953 entropy T*S EENTRO = 0.00127074 eigenvalues EBANDS = -2410.42916232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49587915 eV energy without entropy = -416.49714989 energy(sigma->0) = -416.49630273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11894 total energy-change (2. order) : 0.2782791E-01 (-0.7747012E-03) number of electron 674.0000011 magnetization -0.0634260 augmentation part 200.1951113 magnetization -0.0685783 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.398143 electrons x Angstroem Tr[quadrupol] -14420.679041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004637 eV added-field ion interaction -17.599391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22786E+00 rms(broyden)= 0.22786E+00 rms(prec ) = 0.23272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 23.1987 3.1166 2.3139 2.3139 2.2002 1.5368 1.5368 1.4706 1.4706 1.1220 1.1220 0.8342 0.8342 0.1594 0.7504 0.6565 0.6565 0.5257 0.5257 0.5362 0.2145 0.2145 0.3913 0.3913 0.4026 0.3669 0.3446 0.1375 0.1482 0.3064 0.2926 0.1666 0.1690 0.1812 0.1914 0.1981 0.2745 0.2615 0.2300 0.2375 0.2418 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.04824203 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403025.61013132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31436655 PAW double counting = 61885.32722001 -60264.02101215 entropy T*S EENTRO = 0.00085233 eigenvalues EBANDS = -2422.33479389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46805124 eV energy without entropy = -416.46890358 energy(sigma->0) = -416.46833536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13179 total energy-change (2. order) : 0.7146703E-01 (-0.1912649E-02) number of electron 674.0000011 magnetization -0.1413046 augmentation part 200.1927729 magnetization -0.1842695 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.360581 electrons x Angstroem Tr[quadrupol] -14419.970748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003804 eV added-field ion interaction -15.939008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27425E+00 rms(broyden)= 0.27425E+00 rms(prec ) = 0.27623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 23.1960 3.2096 2.3231 2.3231 2.1638 1.5298 1.5298 1.5121 1.5121 1.1207 1.1207 0.8399 0.8399 0.7543 0.6785 0.6785 0.1627 0.5492 0.5492 0.5335 0.4141 0.4141 0.4034 0.2157 0.2157 0.3666 0.3475 0.3045 0.3045 0.1475 0.1490 0.1669 0.1669 0.2777 0.2572 0.2572 0.1853 0.1978 0.1904 0.2612 0.2371 0.2371 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.70945909 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403012.55580558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35917860 PAW double counting = 61891.28096527 -60269.97086006 entropy T*S EENTRO = 0.00067439 eigenvalues EBANDS = -2437.02740113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39658422 eV energy without entropy = -416.39725861 energy(sigma->0) = -416.39680902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12189 total energy-change (2. order) : 0.5816249E-01 (-0.1118796E-02) number of electron 674.0000011 magnetization -0.1471794 augmentation part 200.1987950 magnetization -0.2043727 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.331781 electrons x Angstroem Tr[quadrupol] -14419.565532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003220 eV added-field ion interaction -13.676018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31428E+00 rms(broyden)= 0.31428E+00 rms(prec ) = 0.31627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 23.1930 3.2345 2.2956 2.2956 2.3126 1.5317 1.5317 1.5363 1.5363 0.8147 1.1226 1.1226 0.8373 0.8373 0.8231 0.1665 0.6465 0.6465 0.5642 0.5642 0.5456 0.5456 0.2204 0.2204 0.3650 0.3650 0.3776 0.3530 0.1337 0.3285 0.3083 0.1489 0.2877 0.1665 0.1697 0.1803 0.1915 0.1983 0.2678 0.2564 0.2269 0.2453 0.2368 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.97303216 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403002.62662326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37677858 PAW double counting = 61891.57542661 -60270.26366711 entropy T*S EENTRO = 0.00061233 eigenvalues EBANDS = -2449.18118624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33842173 eV energy without entropy = -416.33903406 energy(sigma->0) = -416.33862584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10826 total energy-change (2. order) : 0.2197512E-02 (-0.2517636E-04) number of electron 674.0000011 magnetization -0.1762274 augmentation part 200.1992200 magnetization -0.2334977 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.330738 electrons x Angstroem Tr[quadrupol] -14419.552755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003200 eV added-field ion interaction -13.633040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31601E+00 rms(broyden)= 0.31601E+00 rms(prec ) = 0.31803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 16.6236 2.7267 2.1394 1.8871 1.8871 1.3877 1.3877 0.6883 1.3022 0.9718 0.9718 0.1741 0.8232 0.7973 0.6813 0.6813 0.5597 0.5597 0.4842 0.4842 0.1017 0.1017 0.3727 0.3663 0.3191 0.3191 0.3101 0.1490 0.2962 0.1644 0.1690 0.1832 0.1974 0.2185 0.2185 0.2205 0.2384 0.2509 0.2683 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.01603084 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403002.28966112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37678555 PAW double counting = 61891.49237687 -60270.18064120 entropy T*S EENTRO = 0.00061174 eigenvalues EBANDS = -2449.55893208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33622422 eV energy without entropy = -416.33683596 energy(sigma->0) = -416.33642813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.2718631E-01 (-0.3643080E-04) number of electron 674.0000011 magnetization -0.1617307 augmentation part 200.2041832 magnetization -0.2044114 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.328621 electrons x Angstroem Tr[quadrupol] -14419.599383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003159 eV added-field ion interaction -13.545792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31129E+00 rms(broyden)= 0.31129E+00 rms(prec ) = 0.31397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0962 17.1810 2.8368 1.7791 2.4934 1.9608 1.9608 1.4716 1.4716 1.3125 0.9948 0.9948 0.1486 0.7864 0.7864 0.7049 0.6726 0.6726 0.5535 0.4999 0.4999 0.3732 0.3732 0.0962 0.3734 0.3538 0.3336 0.1461 0.1724 0.1724 0.1644 0.1686 0.3014 0.1867 0.1989 0.2876 0.2178 0.2683 0.2451 0.2451 0.2491 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.10331913 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403002.97435313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35635077 PAW double counting = 61890.88614032 -60269.56962883 entropy T*S EENTRO = 0.00064098 eigenvalues EBANDS = -2448.97308495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36341053 eV energy without entropy = -416.36405151 energy(sigma->0) = -416.36362419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.4486848E-01 (-0.1451620E-03) number of electron 674.0000011 magnetization -0.0834205 augmentation part 200.2012351 magnetization -0.1313351 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.327301 electrons x Angstroem Tr[quadrupol] -14419.591026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003134 eV added-field ion interaction -12.514837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29881E+00 rms(broyden)= 0.29881E+00 rms(prec ) = 0.30294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 17.4550 3.6305 3.4992 2.6127 2.0873 2.0873 1.5310 1.5310 1.1626 1.1626 0.9552 0.9552 0.1517 0.7236 0.7236 0.6131 0.6131 0.5927 0.5012 0.5012 0.4508 0.4508 0.0871 0.3493 0.3493 0.3422 0.3422 0.1468 0.1788 0.1788 0.1643 0.1694 0.1865 0.1983 0.2124 0.2807 0.2807 0.2680 0.2508 0.2508 0.2369 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.13429985 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403002.43986412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32244271 PAW double counting = 61890.54194676 -60269.22696779 entropy T*S EENTRO = 0.00065431 eigenvalues EBANDS = -2450.54799592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40827900 eV energy without entropy = -416.40893331 energy(sigma->0) = -416.40849711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14292 total energy-change (2. order) :-0.1325916E+00 (-0.1680887E-02) number of electron 674.0000011 magnetization 0.1209426 augmentation part 200.1922522 magnetization 0.0746658 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.338169 electrons x Angstroem Tr[quadrupol] -14419.782785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003346 eV added-field ion interaction -9.903494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24757E+00 rms(broyden)= 0.24757E+00 rms(prec ) = 0.25281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 17.5800 4.9133 4.2846 2.6257 2.0937 2.0937 1.6076 1.6076 1.2190 1.2190 0.9363 0.9363 0.1457 0.6833 0.6833 0.6366 0.6366 0.5075 0.5075 0.5970 0.5609 0.0932 0.4212 0.4212 0.1231 0.3652 0.3652 0.3482 0.3301 0.1546 0.1667 0.1667 0.1736 0.1942 0.1992 0.2915 0.2915 0.2768 0.2220 0.2644 0.2373 0.2373 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.74543116 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403005.49432229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24265803 PAW double counting = 61892.11626014 -60270.80298010 entropy T*S EENTRO = 0.00062985 eigenvalues EBANDS = -2450.15575260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54087060 eV energy without entropy = -416.54150046 energy(sigma->0) = -416.54108055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15460 total energy-change (2. order) :-0.1460144E+00 (-0.2932234E-02) number of electron 674.0000011 magnetization 0.3313754 augmentation part 200.1807886 magnetization 0.2750587 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.360260 electrons x Angstroem Tr[quadrupol] -14420.042938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003797 eV added-field ion interaction -9.475552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17642E+00 rms(broyden)= 0.17642E+00 rms(prec ) = 0.18163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 17.5655 5.5697 5.0324 2.6297 2.0396 2.0396 1.6746 1.6746 1.1715 1.1715 0.9380 0.9380 0.8270 0.7641 0.7641 0.1472 0.6448 0.6117 0.6117 0.5259 0.5259 0.4508 0.4508 0.1009 0.1102 0.3683 0.3683 0.3485 0.3485 0.1534 0.1664 0.1677 0.1740 0.1933 0.1992 0.2901 0.2901 0.2225 0.2776 0.2748 0.2685 0.2390 0.2390 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.17292209 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403012.42352528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16010164 PAW double counting = 61894.41652192 -60273.10882633 entropy T*S EENTRO = 0.00071821 eigenvalues EBANDS = -2443.71200250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68688505 eV energy without entropy = -416.68760326 energy(sigma->0) = -416.68712445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14519 total energy-change (2. order) :-0.8983451E-01 (-0.1481473E-02) number of electron 674.0000011 magnetization 0.4146798 augmentation part 200.1728233 magnetization 0.3262128 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.372974 electrons x Angstroem Tr[quadrupol] -14420.188672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004070 eV added-field ion interaction -7.584343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12546E+00 rms(broyden)= 0.12546E+00 rms(prec ) = 0.13021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 8.0269 5.2231 4.0055 2.5586 1.5616 1.5616 1.8113 1.3267 1.1183 1.1183 0.9605 0.9605 0.1578 0.6930 0.6409 0.6409 0.5717 0.5717 0.5431 0.5431 0.4853 0.0819 0.3735 0.3305 0.3305 0.3271 0.1482 0.1860 0.1860 0.1636 0.1680 0.1850 0.2032 0.2905 0.2641 0.2641 0.2661 0.2464 0.2356 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06385869 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403015.24296456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10090343 PAW double counting = 61894.16056544 -60272.86081852 entropy T*S EENTRO = 0.00072057 eigenvalues EBANDS = -2442.80618979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77671956 eV energy without entropy = -416.77744013 energy(sigma->0) = -416.77695975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13704 total energy-change (2. order) :-0.4722694E-01 (-0.6928707E-03) number of electron 674.0000011 magnetization 0.1298731 augmentation part 200.1730302 magnetization 0.0273569 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.386331 electrons x Angstroem Tr[quadrupol] -14420.290243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004366 eV added-field ion interaction -6.703295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87504E-01 rms(broyden)= 0.87504E-01 rms(prec ) = 0.90271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0173 9.6421 5.2249 3.9914 2.5502 1.5111 1.5111 1.8266 1.4307 1.0740 1.0740 0.9976 0.9976 0.1592 0.7108 0.7108 0.6273 0.6273 0.5707 0.5707 0.5850 0.4754 0.0812 0.3855 0.3391 0.3391 0.3451 0.3151 0.1891 0.1891 0.1488 0.1680 0.1641 0.1829 0.2019 0.2910 0.2687 0.2583 0.2583 0.2465 0.2345 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.94460929 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403016.57218708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06200380 PAW double counting = 61891.35296080 -60270.06106340 entropy T*S EENTRO = 0.00059559 eigenvalues EBANDS = -2442.35807070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82394650 eV energy without entropy = -416.82454209 energy(sigma->0) = -416.82414503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13493 total energy-change (2. order) :-0.2995748E-01 (-0.1846047E-03) number of electron 674.0000011 magnetization -0.1112906 augmentation part 200.1797819 magnetization -0.1554185 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.396782 electrons x Angstroem Tr[quadrupol] -14419.359632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004606 eV added-field ion interaction -23.458422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69100E-01 rms(broyden)= 0.69100E-01 rms(prec ) = 0.70129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 11.8346 5.2617 4.2728 2.3458 2.1856 1.5424 1.5424 1.8238 1.0556 1.0556 1.0207 1.0207 0.7970 0.7970 0.1577 0.6400 0.6400 0.5721 0.5721 0.5789 0.4793 0.4793 0.0808 0.3703 0.3391 0.3391 0.3144 0.1489 0.1955 0.1955 0.1642 0.1681 0.1863 0.1863 0.2922 0.2738 0.2387 0.2387 0.2482 0.2482 0.2601 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.18924319 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403013.92300626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01250213 PAW double counting = 61888.99297480 -60267.69819285 entropy T*S EENTRO = 0.00043914 eigenvalues EBANDS = -2428.23506933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85390398 eV energy without entropy = -416.85434312 energy(sigma->0) = -416.85405036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14203 total energy-change (2. order) :-0.5663803E-01 (-0.3464615E-03) number of electron 674.0000011 magnetization -0.1827500 augmentation part 200.1879008 magnetization -0.1786291 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.400394 electrons x Angstroem Tr[quadrupol] -14418.700284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004690 eV added-field ion interaction -32.034320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48140E-01 rms(broyden)= 0.48139E-01 rms(prec ) = 0.49069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 12.3487 5.2313 4.5258 2.4177 2.4177 1.6170 1.6170 1.7596 1.2351 1.0309 1.0309 0.9350 0.9350 0.1579 0.6629 0.6629 0.7142 0.7142 0.5541 0.5541 0.5669 0.5003 0.0812 0.3779 0.3443 0.3443 0.3402 0.1944 0.1944 0.1485 0.1675 0.1644 0.1817 0.1817 0.3055 0.2914 0.2135 0.2731 0.2525 0.2525 0.2496 0.2369 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.61326043 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403008.54771973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93898093 PAW double counting = 61887.59737624 -60266.30172514 entropy T*S EENTRO = 0.00052767 eigenvalues EBANDS = -2425.01844762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91054201 eV energy without entropy = -416.91106968 energy(sigma->0) = -416.91071790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12906 total energy-change (2. order) :-0.5961403E-01 (-0.1229967E-03) number of electron 674.0000011 magnetization -0.0477137 augmentation part 200.1910523 magnetization -0.0218866 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.395880 electrons x Angstroem Tr[quadrupol] -14418.380410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004585 eV added-field ion interaction -34.035501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41682E-01 rms(broyden)= 0.41682E-01 rms(prec ) = 0.42511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 12.4869 5.3064 4.9130 2.5283 2.5283 1.5042 1.5042 1.6573 1.6573 1.0598 1.0598 0.9776 0.9776 0.1579 0.7570 0.7570 0.6819 0.6819 0.5609 0.5609 0.5845 0.4805 0.4805 0.0823 0.3771 0.3421 0.3421 0.3377 0.1457 0.1956 0.1956 0.1633 0.1680 0.1779 0.1779 0.3091 0.2914 0.2711 0.2200 0.2514 0.2514 0.2481 0.2383 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.61218497 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403004.33836464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87452229 PAW double counting = 61888.68127672 -60267.38243791 entropy T*S EENTRO = 0.00055039 eigenvalues EBANDS = -2427.22509305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97015604 eV energy without entropy = -416.97070643 energy(sigma->0) = -416.97033951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12170 total energy-change (2. order) :-0.3838048E-01 (-0.1159523E-03) number of electron 674.0000011 magnetization 0.0872787 augmentation part 200.1886112 magnetization 0.0876990 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.392815 electrons x Angstroem Tr[quadrupol] -14418.277674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004514 eV added-field ion interaction -33.771935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29405E-01 rms(broyden)= 0.29405E-01 rms(prec ) = 0.30407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 11.1442 4.7697 4.9136 2.7210 1.8822 1.8822 1.3835 1.3835 1.1054 1.1054 1.0433 0.1694 0.8197 0.8197 0.6760 0.6760 0.7012 0.7012 0.5505 0.0650 0.4384 0.4384 0.4178 0.3720 0.1405 0.3310 0.3310 0.2006 0.2006 0.1635 0.1689 0.1820 0.1820 0.2922 0.2848 0.2313 0.2571 0.2571 0.2399 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.87582192 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403003.28938049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84692535 PAW double counting = 61889.42593631 -60268.12749575 entropy T*S EENTRO = 0.00053163 eigenvalues EBANDS = -2428.54808068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00853652 eV energy without entropy = -417.00906816 energy(sigma->0) = -417.00871373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11721 total energy-change (2. order) :-0.1816383E-01 (-0.1222642E-03) number of electron 674.0000011 magnetization 0.0617774 augmentation part 200.1854163 magnetization 0.0373602 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.395674 electrons x Angstroem Tr[quadrupol] -14418.255844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004580 eV added-field ion interaction -34.017798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17261E-01 rms(broyden)= 0.17261E-01 rms(prec ) = 0.19072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 11.9625 4.7634 4.9962 2.8058 1.3889 1.3889 1.8580 1.7838 1.2970 1.2970 0.9932 0.8916 0.8916 0.1687 0.6963 0.6963 0.6825 0.6825 0.6118 0.5023 0.0657 0.4236 0.4236 0.4064 0.3692 0.1407 0.3299 0.3192 0.2007 0.2007 0.1637 0.1690 0.1820 0.1820 0.2869 0.2777 0.2306 0.2597 0.2550 0.2399 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.62989260 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403004.06655983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83881459 PAW double counting = 61889.96612724 -60268.66507936 entropy T*S EENTRO = 0.00046893 eigenvalues EBANDS = -2427.53756971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02670035 eV energy without entropy = -417.02716928 energy(sigma->0) = -417.02685666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10680 total energy-change (2. order) :-0.1001175E-01 (-0.3495171E-04) number of electron 674.0000011 magnetization 0.0756140 augmentation part 200.1869308 magnetization 0.0555373 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.396627 electrons x Angstroem Tr[quadrupol] -14418.234082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004602 eV added-field ion interaction -34.099691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12530E-01 rms(broyden)= 0.12530E-01 rms(prec ) = 0.14734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 12.2298 4.7339 5.0416 3.0357 1.8898 1.8898 1.4175 1.4175 1.3189 1.3189 0.9408 0.9408 0.9130 0.1681 0.6848 0.6848 0.7280 0.7280 0.6800 0.5734 0.0647 0.4556 0.4277 0.4277 0.3711 0.3583 0.1407 0.3293 0.3293 0.2006 0.2006 0.1637 0.1689 0.1820 0.1820 0.2861 0.2750 0.2307 0.2596 0.2548 0.2400 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.54797782 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403003.54185738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82663206 PAW double counting = 61888.78179054 -60267.47448032 entropy T*S EENTRO = 0.00049222 eigenvalues EBANDS = -2427.98447224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03671211 eV energy without entropy = -417.03720433 energy(sigma->0) = -417.03687618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10047 total energy-change (2. order) :-0.6132919E-02 (-0.2059099E-04) number of electron 674.0000011 magnetization 0.0913767 augmentation part 200.1874805 magnetization 0.0694439 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.396845 electrons x Angstroem Tr[quadrupol] -14418.277888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004607 eV added-field ion interaction -32.934436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10888E-01 rms(broyden)= 0.10888E-01 rms(prec ) = 0.13127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 12.3173 4.7047 5.0394 3.5294 2.0023 2.0023 1.4353 1.4353 1.1452 1.1452 1.1366 1.1366 0.9544 0.9544 0.1678 0.6609 0.6609 0.7101 0.7101 0.5914 0.0644 0.4898 0.4248 0.4248 0.4156 0.1402 0.3729 0.2010 0.2010 0.1638 0.1689 0.1820 0.1820 0.3302 0.3218 0.3218 0.2846 0.2748 0.2306 0.2603 0.2394 0.2511 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.71322810 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403003.22785376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82160448 PAW double counting = 61888.52472296 -60267.21406190 entropy T*S EENTRO = 0.00049510 eigenvalues EBANDS = -2429.46818519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04284502 eV energy without entropy = -417.04334012 energy(sigma->0) = -417.04301006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9415 total energy-change (2. order) :-0.3101718E-02 (-0.1376559E-04) number of electron 674.0000011 magnetization 0.0656360 augmentation part 200.1877985 magnetization 0.0426098 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.396898 electrons x Angstroem Tr[quadrupol] -14418.269044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004608 eV added-field ion interaction -32.938856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11052E-01 rms(broyden)= 0.11052E-01 rms(prec ) = 0.13127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 12.5599 4.7176 5.0750 4.0083 2.0773 2.0773 1.4256 1.4256 1.4326 1.2221 1.2221 1.0085 0.9371 0.9371 0.1671 0.6710 0.6710 0.7168 0.7168 0.5870 0.5690 0.0646 0.4901 0.4314 0.4314 0.3755 0.1403 0.2014 0.2014 0.1638 0.1688 0.1819 0.1819 0.3468 0.3342 0.3294 0.3131 0.2835 0.2736 0.2324 0.2603 0.2395 0.2515 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.70880681 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403003.00336753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81961554 PAW double counting = 61888.69902083 -60267.38679433 entropy T*S EENTRO = 0.00050338 eigenvalues EBANDS = -2429.69093664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04594674 eV energy without entropy = -417.04645012 energy(sigma->0) = -417.04611454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8102 total energy-change (2. order) :-0.1251167E-02 (-0.4105733E-05) number of electron 674.0000011 magnetization 0.0370811 augmentation part 200.1890227 magnetization 0.0200636 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.395752 electrons x Angstroem Tr[quadrupol] -14418.560686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004582 eV added-field ion interaction -26.939864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10208E-01 rms(broyden)= 0.10207E-01 rms(prec ) = 0.12052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 8.4683 4.9826 4.3437 2.0965 2.0965 1.9539 1.7224 1.3734 1.3734 0.9224 0.9224 0.1812 0.7133 0.7133 0.7993 0.6784 0.6784 0.6469 0.5934 0.4993 0.0626 0.3985 0.3888 0.3621 0.2068 0.2068 0.1683 0.1639 0.1859 0.1859 0.3351 0.3128 0.2289 0.2363 0.2432 0.2432 0.2610 0.2711 0.2941 0.2941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.70782486 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403002.42204398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81707719 PAW double counting = 61888.57212125 -60267.25825772 entropy T*S EENTRO = 0.00051046 eigenvalues EBANDS = -2436.27163515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04719791 eV energy without entropy = -417.04770837 energy(sigma->0) = -417.04736806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8400 total energy-change (2. order) :-0.4233026E-03 (-0.6557781E-05) number of electron 674.0000011 magnetization 0.0396068 augmentation part 200.1901883 magnetization 0.0287700 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.393463 electrons x Angstroem Tr[quadrupol] -14418.708734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004529 eV added-field ion interaction -23.262215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90335E-02 rms(broyden)= 0.90333E-02 rms(prec ) = 0.10670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0173 8.4915 5.0597 4.3673 2.3230 2.0703 2.0703 1.6233 1.4110 1.4110 0.1810 0.9164 0.9164 0.7303 0.7303 0.7906 0.7297 0.7297 0.5856 0.5856 0.4910 0.4910 0.0621 0.4033 0.3711 0.3472 0.2232 0.2232 0.1639 0.1694 0.1925 0.1925 0.1894 0.3276 0.3090 0.2986 0.2843 0.2330 0.2571 0.2571 0.2570 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.38552656 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403001.31157081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81602669 PAW double counting = 61888.67181990 -60267.35706532 entropy T*S EENTRO = 0.00053585 eigenvalues EBANDS = -2441.06009928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04762121 eV energy without entropy = -417.04815707 energy(sigma->0) = -417.04779983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7169 total energy-change (2. order) :-0.8517154E-04 (-0.2126312E-05) number of electron 674.0000011 magnetization 0.0472636 augmentation part 200.1907113 magnetization 0.0365423 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.392295 electrons x Angstroem Tr[quadrupol] -14418.696178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004502 eV added-field ion interaction -23.193182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90639E-02 rms(broyden)= 0.90638E-02 rms(prec ) = 0.10586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0213 8.5185 5.2893 4.3465 2.3003 2.1832 2.1832 1.7300 1.5368 1.3581 0.1773 0.9001 0.9001 0.8301 0.8301 0.6749 0.6749 0.6815 0.6815 0.6822 0.5920 0.5157 0.0538 0.4019 0.3955 0.2115 0.2115 0.3563 0.3403 0.1640 0.1684 0.1773 0.1959 0.3110 0.2244 0.2244 0.3023 0.2933 0.2807 0.2343 0.2577 0.2577 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.45458676 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403000.88761669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81639516 PAW double counting = 61888.62972984 -60267.31403478 entropy T*S EENTRO = 0.00054208 eigenvalues EBANDS = -2441.55451395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04770638 eV energy without entropy = -417.04824846 energy(sigma->0) = -417.04788708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6896 total energy-change (2. order) : 0.1355406E-03 (-0.1982429E-05) number of electron 674.0000011 magnetization 0.0458688 augmentation part 200.1911436 magnetization 0.0341996 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.390523 electrons x Angstroem Tr[quadrupol] -14418.673882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004462 eV added-field ion interaction -23.088418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90243E-02 rms(broyden)= 0.90242E-02 rms(prec ) = 0.10411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 8.9057 5.2417 4.3746 2.4144 2.4144 1.9872 1.9872 1.5854 1.2992 0.9045 0.9045 0.9058 0.9058 0.7287 0.7287 0.1703 0.7043 0.7043 0.6253 0.6253 0.0452 0.4944 0.4944 0.3999 0.2409 0.2409 0.3740 0.1640 0.1719 0.1719 0.1761 0.1879 0.3448 0.3337 0.3113 0.2976 0.2827 0.2827 0.2352 0.2352 0.2508 0.2508 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.55939119 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -403000.28075509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81736270 PAW double counting = 61888.73410011 -60267.41768554 entropy T*S EENTRO = 0.00055280 eigenvalues EBANDS = -2442.26774220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04757084 eV energy without entropy = -417.04812364 energy(sigma->0) = -417.04775511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6272 total energy-change (2. order) : 0.1081816E-03 (-0.1028842E-05) number of electron 674.0000011 magnetization 0.0416156 augmentation part 200.1917050 magnetization 0.0305089 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.388856 electrons x Angstroem Tr[quadrupol] -14418.654386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004424 eV added-field ion interaction -22.989856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86831E-02 rms(broyden)= 0.86830E-02 rms(prec ) = 0.99776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0402 9.3157 5.1850 4.3885 2.5716 2.5716 2.0023 2.0023 1.5869 1.3269 0.9032 0.9032 0.9367 0.9367 0.7624 0.7624 0.1653 0.8202 0.6697 0.6697 0.6269 0.0422 0.5484 0.4933 0.2505 0.2505 0.4121 0.3879 0.1640 0.1697 0.1779 0.1779 0.1879 0.3460 0.3460 0.3133 0.3133 0.3012 0.2305 0.2342 0.2563 0.2563 0.2468 0.2780 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.65799128 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402999.69618366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81784266 PAW double counting = 61888.79829140 -60267.48155406 entropy T*S EENTRO = 0.00055842 eigenvalues EBANDS = -2442.95161391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04746266 eV energy without entropy = -417.04802109 energy(sigma->0) = -417.04764880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5724 total energy-change (2. order) : 0.7270340E-04 (-0.5388943E-06) number of electron 674.0000011 magnetization 0.0172017 augmentation part 200.1921277 magnetization 0.0068845 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.387657 electrons x Angstroem Tr[quadrupol] -14418.639806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004396 eV added-field ion interaction -22.918971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82498E-02 rms(broyden)= 0.82498E-02 rms(prec ) = 0.94828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 7.8864 3.7995 2.5003 2.0302 1.9124 1.9124 1.5337 1.3518 0.9741 0.9741 0.1713 1.0486 0.9636 0.9182 0.7595 0.7595 0.6272 0.6272 0.5475 0.0801 0.4852 0.3040 0.3040 0.3993 0.3993 0.3764 0.1639 0.1709 0.1709 0.1924 0.3464 0.3299 0.3077 0.2320 0.2344 0.2489 0.2489 0.2683 0.2683 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.72890307 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402999.25747075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81788199 PAW double counting = 61888.80598253 -60267.48925032 entropy T*S EENTRO = 0.00056009 eigenvalues EBANDS = -2443.46120177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04738996 eV energy without entropy = -417.04795004 energy(sigma->0) = -417.04757665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7155 total energy-change (2. order) : 0.1048939E-02 (-0.2403980E-05) number of electron 674.0000011 magnetization 0.0150765 augmentation part 200.1933379 magnetization 0.0095551 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.384284 electrons x Angstroem Tr[quadrupol] -14418.642580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004320 eV added-field ion interaction -21.572991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73699E-02 rms(broyden)= 0.73698E-02 rms(prec ) = 0.84572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 8.0182 3.8450 2.4773 2.0498 1.9286 1.9286 1.5538 1.3486 1.0256 1.0256 1.0385 0.9950 0.1740 0.9185 0.7859 0.7859 0.6742 0.6119 0.6119 0.0744 0.5182 0.4601 0.2972 0.2972 0.3941 0.3941 0.1639 0.1708 0.1708 0.1911 0.3548 0.3320 0.3248 0.2298 0.2350 0.2489 0.2489 0.2886 0.2671 0.2708 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.07495965 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402997.77821872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81777754 PAW double counting = 61888.96784629 -60267.65316318 entropy T*S EENTRO = 0.00055342 eigenvalues EBANDS = -2446.28330122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04634102 eV energy without entropy = -417.04689444 energy(sigma->0) = -417.04652549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6970 total energy-change (2. order) :-0.3514315E-03 (-0.2494915E-05) number of electron 674.0000011 magnetization 0.0074668 augmentation part 200.1941178 magnetization 0.0023609 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.380926 electrons x Angstroem Tr[quadrupol] -14418.612458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004245 eV added-field ion interaction -21.384485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61851E-02 rms(broyden)= 0.61849E-02 rms(prec ) = 0.71433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 8.1511 3.8297 3.0751 2.1080 1.9098 1.9098 1.6729 1.4735 1.0473 1.0473 1.1852 1.1114 0.1842 0.9486 0.8162 0.8162 0.7862 0.6170 0.6170 0.5521 0.0739 0.4730 0.3936 0.3936 0.2939 0.2939 0.1638 0.1709 0.1709 0.1893 0.3561 0.3457 0.3260 0.2168 0.2320 0.2373 0.2482 0.2482 0.2927 0.2687 0.2710 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.26354118 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402996.85532000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81828176 PAW double counting = 61889.21519952 -60267.90099823 entropy T*S EENTRO = 0.00056584 eigenvalues EBANDS = -2447.39516770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04669245 eV energy without entropy = -417.04725829 energy(sigma->0) = -417.04688106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7539 total energy-change (2. order) :-0.7715018E-04 (-0.4008534E-05) number of electron 674.0000011 magnetization -0.0005610 augmentation part 200.1952853 magnetization -0.0037382 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.376154 electrons x Angstroem Tr[quadrupol] -14418.559647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004139 eV added-field ion interaction -21.116569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51479E-02 rms(broyden)= 0.51475E-02 rms(prec ) = 0.58795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 8.2170 3.9211 3.9020 2.2548 2.0170 2.0170 1.9022 1.5835 1.3269 0.9775 0.9775 1.0558 0.1790 0.9454 0.8990 0.7722 0.7722 0.6632 0.6632 0.5696 0.0737 0.4824 0.2917 0.2917 0.3952 0.3952 0.3739 0.3516 0.1631 0.1702 0.1702 0.1863 0.3253 0.2067 0.3102 0.2291 0.2346 0.2467 0.2467 0.2637 0.2720 0.2844 0.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.53156272 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402995.33588802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81906427 PAW double counting = 61889.54744955 -60268.23371912 entropy T*S EENTRO = 0.00057151 eigenvalues EBANDS = -2449.18301570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04676960 eV energy without entropy = -417.04734111 energy(sigma->0) = -417.04696010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7283 total energy-change (2. order) :-0.1804895E-03 (-0.3956121E-05) number of electron 674.0000011 magnetization -0.0079677 augmentation part 200.1964152 magnetization -0.0095127 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.371335 electrons x Angstroem Tr[quadrupol] -14418.507716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004034 eV added-field ion interaction -20.846040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37331E-02 rms(broyden)= 0.37325E-02 rms(prec ) = 0.43091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 8.5552 4.1903 4.7393 2.5964 2.2692 1.8592 1.8592 1.7270 1.2920 0.9354 0.9354 1.0806 0.9925 0.1761 0.9222 0.7746 0.7746 0.6863 0.6863 0.6365 0.5710 0.4966 0.0678 0.2957 0.2957 0.3960 0.3850 0.3586 0.3586 0.1639 0.1711 0.1711 0.1721 0.1879 0.3298 0.3088 0.2358 0.2336 0.2461 0.2461 0.2664 0.2694 0.2847 0.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.80219733 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402993.86421022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81976908 PAW double counting = 61889.88814215 -60268.57493471 entropy T*S EENTRO = 0.00058215 eigenvalues EBANDS = -2450.92570106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04695009 eV energy without entropy = -417.04753225 energy(sigma->0) = -417.04714414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7808 total energy-change (2. order) :-0.3348327E-03 (-0.6282427E-05) number of electron 674.0000011 magnetization -0.0139724 augmentation part 200.1976781 magnetization -0.0142859 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.365521 electrons x Angstroem Tr[quadrupol] -14418.449677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003909 eV added-field ion interaction -20.519671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23055E-02 rms(broyden)= 0.23045E-02 rms(prec ) = 0.27120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 8.0348 2.5661 2.0955 2.0955 1.8292 1.5190 1.5190 1.1200 1.1200 1.0910 1.0041 0.9571 0.8762 0.7040 0.7040 0.7184 0.6474 0.6381 0.5606 0.0867 0.4526 0.4233 0.3896 0.1646 0.1705 0.1764 0.1886 0.2131 0.2251 0.3548 0.3020 0.3020 0.3244 0.3152 0.2459 0.2521 0.2605 0.2893 0.2767 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.12869126 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402992.23249039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82050654 PAW double counting = 61890.30344952 -60268.99128171 entropy T*S EENTRO = 0.00058928 eigenvalues EBANDS = -2452.88395463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04728492 eV energy without entropy = -417.04787421 energy(sigma->0) = -417.04748135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9116 total energy-change (2. order) :-0.1921683E-03 (-0.1232604E-04) number of electron 674.0000011 magnetization -0.0094615 augmentation part 200.2001085 magnetization -0.0076970 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.355685 electrons x Angstroem Tr[quadrupol] -14418.123753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003701 eV added-field ion interaction -24.212418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53087E-03 rms(broyden)= 0.52174E-03 rms(prec ) = 0.59003E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 8.4106 2.7792 2.5592 1.9349 1.7416 1.7416 1.3892 1.3892 1.1683 1.1683 0.9963 0.9619 0.8832 0.8016 0.6776 0.6776 0.6624 0.6351 0.5815 0.0800 0.5149 0.4252 0.3918 0.1648 0.1695 0.1763 0.1881 0.3477 0.3477 0.3613 0.2170 0.2170 0.3212 0.2477 0.2503 0.2581 0.2972 0.2764 0.2802 0.2837 0.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.43615224 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402989.17346903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82205113 PAW double counting = 61890.92884200 -60269.61771552 entropy T*S EENTRO = 0.00060733 eigenvalues EBANDS = -2452.25115043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04747709 eV energy without entropy = -417.04808442 energy(sigma->0) = -417.04767953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6428 total energy-change (2. order) :-0.7083295E-04 (-0.5051203E-06) number of electron 674.0000011 magnetization -0.0049561 augmentation part 200.2000418 magnetization -0.0039170 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.355471 electrons x Angstroem Tr[quadrupol] -14418.872066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003697 eV added-field ion interaction -9.349614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64906E-03 rms(broyden)= 0.64794E-03 rms(prec ) = 0.79787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 8.8362 3.2668 2.6769 1.9248 1.7544 1.7544 1.4117 1.4117 1.1802 1.1802 1.0119 0.9587 0.9005 0.8103 0.7131 0.7131 0.6586 0.6085 0.6085 0.0455 0.5169 0.4465 0.4173 0.3867 0.3629 0.3488 0.1649 0.1695 0.1749 0.1880 0.2107 0.2107 0.3270 0.3138 0.2856 0.2856 0.2452 0.2496 0.2582 0.2736 0.2831 0.2822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.29896012 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402989.10580066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82188923 PAW double counting = 61890.99966302 -60269.68922473 entropy T*S EENTRO = 0.00060240 eigenvalues EBANDS = -2467.18084249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04754792 eV energy without entropy = -417.04815032 energy(sigma->0) = -417.04774872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.7817159E-04 (-0.2867126E-06) number of electron 674.0000011 magnetization -0.0030893 augmentation part 200.2001214 magnetization -0.0027325 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.354511 electrons x Angstroem Tr[quadrupol] -14419.185400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003677 eV added-field ion interaction -2.978017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30074E-03 rms(broyden)= 0.29876E-03 rms(prec ) = 0.32981E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9351 8.9256 3.5095 2.7734 1.9184 1.7934 1.7934 1.3635 1.3635 1.3535 1.3535 1.0168 0.9471 0.9304 0.7735 0.7735 0.7374 0.6599 0.6599 0.6530 0.0537 0.5925 0.5215 0.4326 0.3915 0.1651 0.1698 0.1753 0.1881 0.2051 0.2051 0.3537 0.3537 0.3257 0.3106 0.3106 0.2840 0.2840 0.2852 0.2852 0.2466 0.2491 0.2625 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67057731 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402988.93630588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82197303 PAW double counting = 61891.05088308 -60269.74063389 entropy T*S EENTRO = 0.00060412 eigenvalues EBANDS = -2473.72192907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04762610 eV energy without entropy = -417.04823022 energy(sigma->0) = -417.04782747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3867 total energy-change (2. order) :-0.6921816E-04 (-0.8927509E-07) number of electron 674.0000011 magnetization -0.0013413 augmentation part 200.2001672 magnetization -0.0011781 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.353952 electrons x Angstroem Tr[quadrupol] -14419.287412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003665 eV added-field ion interaction -0.861210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35752E-03 rms(broyden)= 0.35593E-03 rms(prec ) = 0.51395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 9.0219 4.4592 2.8095 1.9376 1.9376 1.7485 1.4539 1.4539 1.3432 1.3432 1.0140 0.9554 0.9336 0.7986 0.7986 0.7433 0.7433 0.7417 0.0584 0.6383 0.5719 0.5460 0.5314 0.4251 0.3917 0.1652 0.1697 0.1735 0.1874 0.2000 0.2000 0.3614 0.3333 0.3253 0.3253 0.3219 0.2881 0.2799 0.2799 0.2824 0.2443 0.2490 0.2577 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78739620 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402988.85804868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82198767 PAW double counting = 61891.04745154 -60269.73711980 entropy T*S EENTRO = 0.00060604 eigenvalues EBANDS = -2475.91717348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04769531 eV energy without entropy = -417.04830135 energy(sigma->0) = -417.04789733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3993 total energy-change (2. order) :-0.3737492E-04 (-0.9061365E-07) number of electron 674.0000011 magnetization -0.0008046 augmentation part 200.2001946 magnetization -0.0008908 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.353409 electrons x Angstroem Tr[quadrupol] -14419.281923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003654 eV added-field ion interaction -0.859887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36326E-03 rms(broyden)= 0.36174E-03 rms(prec ) = 0.53329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 8.6183 5.2674 2.7216 1.8739 1.8739 1.6528 1.6528 1.3558 1.0160 1.0160 1.0435 0.9894 0.9279 0.8060 0.7423 0.7217 0.7217 0.6235 0.6235 0.0565 0.5062 0.4282 0.3895 0.3895 0.1735 0.1740 0.1938 0.1938 0.3634 0.2232 0.3266 0.3137 0.3137 0.2495 0.2555 0.2555 0.2739 0.2820 0.2820 0.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78873010 Ewald energy TEWEN = 353016.85657188 -Hartree energ DENC = -402988.78061213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82192413 PAW double counting = 61891.02858848 -60269.71817169 entropy T*S EENTRO = 0.00060673 eigenvalues EBANDS = -2475.99600350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04773269 eV energy without entropy = -417.04833942 energy(sigma->0) = -417.04793493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3537 total energy-change (2. order) : 0.8057032E-05 (-0.5890500E-07) number of electron 674.0000011 magnetization -0.0008046 augmentation part 200.2001946 magnetization -0.0008908 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.353032 electrons x Angstroem Tr[quadrupol] -14419.223957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003646 eV added-field ion interaction -1.912278 eV (added to PSCEN) Free energy of the ion-electron system (eV) 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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) -37.72417 E6 (eV) : -19.9471 E8 (eV) : -17.7771 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388701.71665387873.16406************ -401.48269 -13.32712 110.24951 Hartree398946.37810398287.33750************ -242.86369 -9.15306 122.99125 E(xc) -2990.79904 -2991.35127 -3010.63234 -0.56708 0.02517 -0.06806 Local ************************805606.75023 620.90811 28.79319 -229.05627 n-local 307.25601 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-.835E+02 0.295E+03 -.527E+01 0.641E+01 -.722E+00 -.972E-04 0.526E-04 -.492E-03 -.556E+02 -.808E+02 -.291E+03 0.602E+02 0.879E+02 0.290E+03 -.435E+01 -.673E+01 0.969E+00 -.745E-04 -.569E-04 -.432E-03 -.405E+02 0.235E+02 -.310E+03 0.483E+02 -.259E+02 0.311E+03 -.769E+01 0.239E+01 -.117E+01 -.611E-04 0.188E-04 -.559E-03 0.195E+02 -.941E+02 -.316E+03 -.198E+02 0.102E+03 0.317E+03 0.116E+00 -.813E+01 -.831E+00 0.545E-04 -.153E-03 -.604E-03 0.704E+00 0.654E+01 -.175E+04 -.410E+02 -.736E+01 0.175E+04 0.396E+02 0.174E+00 -.280E+01 -.368E-03 -.885E-04 -.293E-02 0.175E+03 0.171E+02 -.184E+04 -.211E+03 -.440E+02 0.184E+04 0.355E+02 0.267E+02 0.544E+01 0.394E-03 -.146E-03 -.329E-02 -.317E+03 0.586E+02 -.155E+04 0.365E+03 -.622E+02 0.154E+04 -.480E+02 0.411E+01 0.122E+02 -.415E-03 0.208E-03 -.421E-02 0.162E+03 -.221E+03 -.158E+04 -.192E+03 0.260E+03 0.158E+04 0.312E+02 -.384E+02 0.686E-02 0.980E-04 -.253E-03 -.434E-02 0.677E+02 0.208E+03 -.163E+04 -.722E+02 -.216E+03 0.164E+04 0.335E+01 0.785E+01 -.288E+01 -.308E-04 0.371E-03 -.432E-02 ----------------------------------------------------------------------------------------------- -.450E+02 0.484E+01 -.114E+02 -.114E-12 -.227E-12 -.152E-10 0.450E+02 -.484E+01 0.106E+02 -.453E-03 0.407E-04 0.783E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01417 6.37147 0.02088 0.000364 0.000171 -0.017586 9.62923 8.77061 0.01504 0.001192 0.001732 -0.019318 8.24503 6.37197 0.02334 0.002507 0.000159 -0.024639 6.85777 8.77150 0.01903 -0.000496 0.004119 -0.018336 12.40203 3.96876 0.02306 -0.004093 0.002443 -0.018064 11.01674 1.56913 0.02490 0.001462 -0.001048 -0.010711 9.63037 3.97039 0.02080 0.002249 -0.001920 -0.015515 2.70135 1.57193 0.02181 0.006080 -0.001523 -0.003013 15.17303 8.77161 0.02304 -0.005211 0.000714 -0.024562 13.78508 6.37092 0.02066 -0.003458 0.001033 -0.026560 12.40056 8.77028 0.01976 -0.000895 -0.001411 -0.020018 5.47249 6.37159 0.02217 -0.005598 0.002007 -0.035940 8.24431 1.56808 0.02302 -0.000933 -0.005348 -0.013993 6.85860 3.96946 0.02141 0.001309 -0.004335 -0.030711 5.47071 1.56871 0.02429 0.000418 0.000225 -0.006305 4.08524 3.96894 0.02291 0.000086 -0.003688 -0.012978 12.40018 7.16730 2.31380 0.001690 -0.000767 0.004008 11.01566 4.76760 2.31406 0.009471 -0.000191 -0.000479 9.63068 7.16889 2.31733 0.007563 0.002150 -0.006437 13.78954 4.76627 2.31732 0.001758 0.000731 0.000628 11.01553 9.56840 2.31434 0.002655 -0.003088 0.006263 4.09220 2.37174 2.32755 0.014992 0.005268 0.025251 8.24673 9.57085 2.30931 0.008349 0.004982 0.004038 12.41046 2.37062 2.32305 0.012007 0.000557 0.001977 8.24459 4.76668 2.31451 0.004948 -0.004048 -0.023639 6.85986 7.16767 2.31315 -0.006095 0.005404 -0.031812 5.47324 4.76648 2.31248 0.002446 -0.001531 -0.007011 15.17209 7.16567 2.31116 -0.001083 -0.001070 -0.010957 9.63076 2.36823 2.31632 0.004211 -0.008766 -0.008343 13.78586 9.56999 2.31727 0.000692 -0.002999 0.005555 6.85621 2.36908 2.31725 0.000185 -0.000096 0.007689 16.56047 9.56896 2.31700 -0.000045 0.007139 -0.004523 5.47770 3.16697 4.58515 0.005678 0.011699 0.018057 4.08604 5.56500 4.56295 -0.001492 0.001966 -0.029413 2.71002 3.16530 4.59302 0.012510 0.006118 0.000991 12.39584 5.56025 4.56790 0.013869 0.002312 0.004834 6.85941 0.76502 4.57779 -0.010738 -0.002411 0.006001 11.01656 7.96448 4.57180 0.001653 0.003568 0.007535 4.08617 0.76035 4.57344 0.006819 0.015368 0.016915 13.78868 7.97069 4.56528 0.004177 0.002401 0.001872 9.63026 5.55929 4.57598 0.029960 0.004708 -0.050421 8.25067 3.15571 4.56686 0.007767 0.004926 -0.018157 6.86754 5.56744 4.55850 -0.006951 0.011404 -0.051064 11.02048 3.15849 4.56982 0.028321 -0.016068 -0.015058 8.24292 7.96927 4.56687 0.002568 0.054388 -0.051760 1.31665 0.76581 4.57315 0.014839 0.012002 0.017509 5.47230 7.97460 4.56230 0.000227 0.022571 -0.030827 9.63172 0.76618 4.57674 0.008322 -0.002232 0.001888 6.85972 3.95232 6.82325 -0.018558 0.042478 -0.075887 5.46735 1.54080 6.87647 -0.001972 0.016259 0.016924 4.06628 3.97215 6.87958 -0.008840 0.033139 0.023097 8.24942 1.54867 6.88720 -0.007166 0.017633 -0.047510 5.48238 6.39173 6.81519 0.005116 0.034513 -0.067619 15.17079 8.76536 6.87703 0.007974 0.006930 -0.003024 13.76855 6.37477 6.84264 0.009282 0.014899 -0.004526 12.39886 8.76068 6.87366 0.007176 0.002093 0.012260 2.69852 1.54976 6.87719 0.000684 0.021932 0.023190 12.39261 3.95829 6.87671 0.018328 0.011602 0.002872 11.01693 1.55550 6.87619 0.012776 0.005775 0.012992 9.65297 3.95411 6.86624 0.033080 0.015021 -0.114979 9.63098 8.75777 6.87422 0.019377 0.047734 0.010009 8.27060 6.38457 6.86090 0.004710 0.046419 -0.132448 6.86457 8.76549 6.87408 -0.007293 0.028803 -0.003374 11.01333 6.35794 6.87679 0.038433 0.026746 0.003665 8.05405 3.72570 9.24069 0.267516 -0.051150 -0.296078 7.96675 5.27013 9.03658 0.208658 0.324999 -0.183946 5.53152 4.67517 9.40997 0.031840 -0.000352 -0.060136 4.61122 5.91199 9.36351 -0.158803 0.012881 -0.078725 7.41992 4.46430 9.15477 -0.705278 -0.645933 -0.170508 4.59794 4.93888 9.26652 -0.105933 -0.205738 0.338457 8.80320 3.99896 11.27572 0.738688 0.550853 0.235219 6.57232 5.21837 11.63529 0.585261 0.353076 0.221050 7.41449 4.04028 11.65777 -1.151310 -0.840340 0.846162 ----------------------------------------------------------------------------------- total drift: 0.000307 -0.000332 0.005287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7718917841 eV energy without entropy= -454.7724975335 energy(sigma->0) = -454.77209370 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.213 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.376 0.214 7.203 7.792 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.792 17 0.366 0.274 7.197 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.835 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.366 0.274 7.197 7.836 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.199 7.837 32 0.366 0.274 7.195 7.835 33 0.367 0.277 7.190 7.833 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.192 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.366 0.273 7.198 7.837 42 0.367 0.275 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.196 7.838 48 0.366 0.273 7.199 7.838 49 0.362 0.227 7.206 7.795 50 0.374 0.212 7.209 7.795 51 0.357 0.213 7.205 7.775 52 0.375 0.214 7.208 7.797 53 0.374 0.217 7.220 7.812 54 0.376 0.215 7.203 7.794 55 0.377 0.216 7.209 7.801 56 0.376 0.216 7.200 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.214 7.808 61 0.377 0.218 7.199 7.794 62 0.381 0.219 7.219 7.819 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.201 7.795 65 1.164 0.643 0.361 2.169 66 1.157 0.643 0.355 2.155 67 1.170 0.663 0.353 2.185 68 1.174 0.629 0.351 2.154 69 0.148 0.643 0.000 0.791 70 0.148 0.639 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.623 0.000 0.778 73 0.522 0.695 0.117 1.333 -------------------------------------------------- tot 29.48 21.45 462.40 513.33 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 -0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 -0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 -0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 -0.000 -0.000 0.000 0.000 23 -0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 0.000 0.000 0.000 69 -0.000 -0.000 -0.000 -0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 -0.000 0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7892.889 User time (sec): 6317.026 System time (sec): 1575.863 Elapsed time (sec): 7911.143 Maximum memory used (kb): 217852. Average memory used (kb): N/A Minor page faults: 552457 Major page faults: 11 Voluntary context switches: 3944