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 2024.09.17 22:15:17 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.413 0.914 0.001- 3 2.77 4 2.77 1 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.79 26 2.79 19 2.79 4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 3 2.77 9 2.77 12 2.77 23 2.79 32 2.79 26 2.79 5 0.913 0.414 0.001- 6 2.77 7 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.79 32 2.79 24 2.79 7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.79 29 2.79 25 2.79 8 0.162 0.164 0.001- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.912 0.914 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.79 30 2.79 28 2.79 10 0.912 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.79 11 0.663 0.914 0.001- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.79 17 2.79 12 0.163 0.664 0.001- 16 2.77 3 2.77 10 2.77 9 2.77 4 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79 31 2.79 14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.79 16 0.163 0.414 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 22 2.79 20 2.79 27 2.79 17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.79 18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.496 0.747 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 25 2.77 18 2.77 26 2.77 3 2.79 1 2.79 2 2.79 20 0.996 0.497 0.080- 36 2.76 34 2.77 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.78 16 2.79 10 2.79 5 2.79 21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.246 0.247 0.080- 39 2.76 33 2.77 31 2.77 24 2.77 20 2.77 27 2.77 35 2.77 21 2.77 23 2.77 16 2.79 15 2.79 8 2.79 23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77 22 2.77 8 2.79 2 2.79 4 2.79 24 0.996 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.78 35 2.78 5 2.79 8 2.79 6 2.79 25 0.496 0.497 0.079- 41 2.76 42 2.76 43 2.77 26 2.77 19 2.77 31 2.77 27 2.77 18 2.77 29 2.77 14 2.79 3 2.79 7 2.79 26 0.246 0.747 0.079- 45 2.76 47 2.76 25 2.77 43 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 12 2.79 3 2.79 4 2.79 27 0.246 0.497 0.080- 43 2.76 34 2.77 20 2.77 28 2.77 22 2.77 31 2.77 33 2.77 26 2.77 25 2.77 16 2.79 12 2.79 14 2.79 28 0.996 0.747 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 34 2.77 30 2.77 12 2.79 10 2.79 9 2.79 29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77 24 2.77 6 2.79 13 2.79 7 2.79 30 0.746 0.997 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.77 28 2.77 9 2.79 11 2.79 13 2.79 31 0.496 0.247 0.080- 42 2.76 37 2.76 22 2.77 33 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77 15 2.79 14 2.79 13 2.79 32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77 24 2.78 9 2.79 4 2.79 6 2.79 33 0.329 0.330 0.157- 35 2.76 34 2.77 22 2.77 31 2.77 27 2.77 43 2.77 39 2.77 37 2.78 42 2.78 49 2.79 50 2.80 51 2.81 34 0.080 0.580 0.157- 35 2.76 27 2.77 33 2.77 20 2.77 43 2.77 47 2.77 28 2.77 40 2.77 36 2.78 55 2.79 53 2.79 51 2.82 35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.78 44 2.78 58 2.79 51 2.80 57 2.80 36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.81 58 2.81 37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.580 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.330 0.080 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.80 56 2.80 41 0.580 0.580 0.157- 25 2.76 18 2.76 19 2.77 42 2.77 43 2.77 36 2.77 44 2.77 38 2.77 45 2.78 64 2.80 62 2.80 60 2.81 42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 41 2.77 37 2.77 44 2.77 43 2.77 33 2.78 49 2.78 60 2.82 52 2.82 43 0.330 0.580 0.157- 27 2.76 25 2.77 34 2.77 26 2.77 41 2.77 45 2.77 47 2.77 33 2.77 42 2.77 53 2.79 49 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 59 2.81 60 2.81 45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 46 2.77 38 2.77 41 2.78 63 2.80 61 2.80 62 2.82 46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.079 0.830 0.157- 28 2.76 26 2.76 32 2.77 40 2.77 34 2.77 43 2.77 45 2.77 46 2.77 48 2.77 53 2.79 54 2.80 63 2.80 48 0.829 0.080 0.157- 30 2.76 32 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77 47 2.77 59 2.80 54 2.80 52 2.81 49 0.416 0.411 0.236- 52 2.75 65 2.76 60 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80 53 2.81 50 0.414 0.161 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 51 2.79 37 2.79 39 2.79 33 2.80 51 0.163 0.412 0.237- 58 2.78 57 2.78 50 2.79 55 2.79 35 2.80 49 2.80 53 2.80 33 2.81 34 2.82 52 0.664 0.162 0.237- 49 2.75 54 2.76 59 2.77 50 2.77 60 2.77 56 2.77 48 2.81 37 2.81 42 2.82 53 0.163 0.665 0.236- 63 2.75 68 2.76 54 2.77 62 2.77 47 2.79 43 2.79 34 2.79 55 2.80 51 2.80 49 2.81 54 0.913 0.913 0.236- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80 40 2.80 55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 51 2.79 40 2.79 34 2.79 53 2.80 56 0.663 0.912 0.236- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80 37 2.81 57 0.163 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.78 50 2.78 58 2.79 46 2.79 39 2.80 35 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 44 2.79 35 2.79 36 2.81 59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81 42 2.82 61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.663 0.237- 66 2.47 64 2.76 61 2.76 60 2.77 53 2.77 63 2.78 49 2.78 41 2.80 43 2.81 45 2.82 63 0.164 0.913 0.236- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.536 0.355 0.322- 69 1.36 66 1.95 49 2.76 66 0.429 0.556 0.313- 69 1.08 65 1.95 62 2.47 67 0.256 0.479 0.324- 70 0.99 68 1.52 68 0.109 0.603 0.323- 70 0.98 67 1.52 53 2.76 69 0.422 0.478 0.333- 66 1.08 65 1.36 70 0.160 0.504 0.315- 68 0.98 67 0.99 71 0.604 0.408 0.385- 72 0.292 0.554 0.398- 73 0.447 0.443 0.395- 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) 0.662486500 0.663916500 0.000952300 0.412513310 0.913858200 0.000921100 0.412535670 0.663892090 0.000969430 0.162519790 0.913931110 0.000905840 0.912515140 0.413835740 0.000958900 0.912505590 0.163879880 0.000922280 0.662534310 0.413873420 0.000918000 0.162483150 0.163874240 0.000946450 0.912486890 0.913940180 0.000955970 0.912474150 0.663920260 0.000952040 0.662500230 0.913879050 0.000936510 0.162508880 0.663899250 0.000963480 0.662571760 0.163837470 0.000932150 0.412559740 0.413868960 0.000966560 0.412548760 0.163858560 0.000961570 0.162522000 0.413869650 0.000939180 0.745894030 0.747097730 0.079452770 0.745908330 0.497177510 0.079432490 0.495882390 0.747175910 0.079504940 0.996102000 0.497154720 0.079560610 0.495822160 0.997136050 0.079448190 0.245814440 0.247374520 0.079537890 0.245935800 0.997188260 0.079408050 0.996069680 0.247375730 0.079559160 0.495748210 0.497252670 0.079471590 0.245873870 0.747120860 0.079488140 0.245744950 0.497164360 0.079582380 0.996039850 0.746890950 0.079500100 0.745911450 0.247154360 0.079441930 0.745881630 0.997172280 0.079463030 0.495596300 0.247293950 0.079502940 0.995970470 0.997028790 0.079465540 0.329099010 0.330163600 0.157345880 0.079791050 0.579774170 0.157367750 0.080182760 0.330327480 0.157567200 0.829466900 0.579728000 0.156912260 0.579748660 0.080087490 0.156897020 0.579613340 0.829826930 0.156944210 0.329586590 0.079694060 0.156909950 0.829561620 0.830039880 0.156818390 0.579640710 0.579539120 0.157024830 0.579854070 0.329738020 0.156794630 0.329518770 0.579953530 0.157218030 0.829693740 0.329687700 0.156899190 0.329410940 0.829936830 0.156926630 0.079248450 0.080021140 0.156814530 0.079426810 0.829841330 0.157010260 0.829453790 0.080091820 0.157029170 0.415874890 0.411288270 0.235821270 0.414397670 0.160696730 0.235963780 0.162752940 0.412021770 0.237066870 0.663628290 0.162286640 0.236729400 0.162949230 0.664718290 0.235891760 0.912559730 0.913166250 0.236100070 0.910981660 0.663716320 0.235685830 0.663137540 0.912393680 0.236143030 0.163470840 0.160999970 0.236022180 0.912091580 0.412399670 0.236093750 0.913366740 0.162333670 0.236225160 0.663878680 0.412270420 0.236582000 0.413582580 0.911929130 0.236187610 0.414153340 0.662736900 0.236573060 0.163527870 0.912712130 0.236112680 0.663039040 0.662465730 0.236268510 0.536474290 0.355498390 0.321855140 0.429151160 0.556281100 0.312651300 0.255750310 0.479159340 0.324340720 0.108958490 0.603110400 0.322729390 0.421615590 0.478433740 0.332515630 0.159932030 0.504469020 0.314617950 0.604166450 0.408365610 0.385143490 0.291686680 0.554127930 0.397903030 0.447277880 0.443394000 0.395156340 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) 0.66248650 0.66391650 0.00095230 0.41251331 0.91385820 0.00092110 0.41253567 0.66389209 0.00096943 0.16251979 0.91393111 0.00090584 0.91251514 0.41383574 0.00095890 0.91250559 0.16387988 0.00092228 0.66253431 0.41387342 0.00091800 0.16248315 0.16387424 0.00094645 0.91248689 0.91394018 0.00095597 0.91247415 0.66392026 0.00095204 0.66250023 0.91387905 0.00093651 0.16250888 0.66389925 0.00096348 0.66257176 0.16383747 0.00093215 0.41255974 0.41386896 0.00096656 0.41254876 0.16385856 0.00096157 0.16252200 0.41386965 0.00093918 0.74589403 0.74709773 0.07945277 0.74590833 0.49717751 0.07943249 0.49588239 0.74717591 0.07950494 0.99610200 0.49715472 0.07956061 0.49582216 0.99713605 0.07944819 0.24581444 0.24737452 0.07953789 0.24593580 0.99718826 0.07940805 0.99606968 0.24737573 0.07955916 0.49574821 0.49725267 0.07947159 0.24587387 0.74712086 0.07948814 0.24574495 0.49716436 0.07958238 0.99603985 0.74689095 0.07950010 0.74591145 0.24715436 0.07944193 0.74588163 0.99717228 0.07946303 0.49559630 0.24729395 0.07950294 0.99597047 0.99702879 0.07946554 0.32909901 0.33016360 0.15734588 0.07979105 0.57977417 0.15736775 0.08018276 0.33032748 0.15756720 0.82946690 0.57972800 0.15691226 0.57974866 0.08008749 0.15689702 0.57961334 0.82982693 0.15694421 0.32958659 0.07969406 0.15690995 0.82956162 0.83003988 0.15681839 0.57964071 0.57953912 0.15702483 0.57985407 0.32973802 0.15679463 0.32951877 0.57995353 0.15721803 0.82969374 0.32968770 0.15689919 0.32941094 0.82993683 0.15692663 0.07924845 0.08002114 0.15681453 0.07942681 0.82984133 0.15701026 0.82945379 0.08009182 0.15702917 0.41587489 0.41128827 0.23582127 0.41439767 0.16069673 0.23596378 0.16275294 0.41202177 0.23706687 0.66362829 0.16228664 0.23672940 0.16294923 0.66471829 0.23589176 0.91255973 0.91316625 0.23610007 0.91098166 0.66371632 0.23568583 0.66313754 0.91239368 0.23614303 0.16347084 0.16099997 0.23602218 0.91209158 0.41239967 0.23609375 0.91336674 0.16233367 0.23622516 0.66387868 0.41227042 0.23658200 0.41358258 0.91192913 0.23618761 0.41415334 0.66273690 0.23657306 0.16352787 0.91271213 0.23611268 0.66303904 0.66246573 0.23626851 0.53647429 0.35549839 0.32185514 0.42915116 0.55628110 0.31265130 0.25575031 0.47915934 0.32434072 0.10895849 0.60311040 0.32272939 0.42161559 0.47843374 0.33251563 0.15993203 0.50446902 0.31461795 0.60416645 0.40836561 0.38514349 0.29168668 0.55412793 0.39790303 0.44727788 0.44339400 0.39515634 position of ions in cartesian coordinates (Angst): 11.02530861 6.37461855 0.02766661 9.63942020 8.77444292 0.02676018 8.25399362 6.37438417 0.02816428 6.86817140 8.77514297 0.02631684 12.41104092 3.97345899 0.02785836 11.02531738 1.57349866 0.02679446 9.63973752 3.97382077 0.02667011 2.70986287 1.57344451 0.02749665 15.18303137 8.77523005 0.02777323 13.79691735 6.37465465 0.02765906 12.41111558 8.77464311 0.02720787 5.48201148 6.37445292 0.02799142 8.25409109 1.57309146 0.02708121 6.86826991 3.97377795 0.02808090 5.48222818 1.57329395 0.02793593 4.09613050 3.97378458 0.02728544 12.41115043 7.17328617 2.30829456 11.02588888 4.77366804 2.30770538 9.63972995 7.17403682 2.30981023 13.79963457 4.77344922 2.31142758 11.02470357 9.57403824 2.30816150 4.09662807 2.37517550 2.31076751 8.25452809 9.57453954 2.30699534 12.41463905 2.37518712 2.31138545 8.25280548 4.77438969 2.30884133 6.86760551 7.17350825 2.30932215 5.48055497 4.77354178 2.31206005 15.18334567 7.17130076 2.30966962 9.63993280 2.37306162 2.30797964 13.79728857 9.57438610 2.30859264 6.86548775 2.37440190 2.30975212 16.56920291 9.57300838 2.30866556 5.47893278 3.17007788 4.57127725 4.09858410 5.56672289 4.57191262 2.72013185 3.17165138 4.57770713 12.40990880 5.56627959 4.55867954 6.87157594 0.76896296 4.55823678 11.02621831 7.96761361 4.55960776 4.09587331 0.76518543 4.55861243 13.79855019 7.96965825 4.55595239 9.63906395 5.56446605 4.56194997 8.25666969 3.16599165 4.55526210 6.86828445 5.56844502 4.56756289 11.02633800 3.16550850 4.55829982 8.25285872 7.96866882 4.55909702 1.32221272 0.76832590 4.55584025 5.48078046 7.96775187 4.56152668 9.64005557 0.76900454 4.56207606 6.89071872 3.94899936 6.85117656 5.48519941 1.54293553 6.85531682 4.08844728 3.95604209 6.88736425 8.25720778 1.55820111 6.87755993 5.49143390 6.38231696 6.85322447 15.17954870 8.76779913 6.85927638 13.77923973 6.37269651 6.84724171 12.40994730 8.76038128 6.86052447 2.70487992 1.54584710 6.85701348 12.39838417 3.95967051 6.85909277 11.02629353 1.55865267 6.86291054 9.64575626 3.95842951 6.87327761 9.64058138 8.75592088 6.86181963 8.26552483 6.36329258 6.87301788 6.87259052 8.76343888 6.85964273 11.02339230 6.36068893 6.86416997 7.91852375 3.41333079 9.35066795 7.84167181 5.34115332 9.08327421 5.49167348 4.60066592 9.42288005 4.55132378 5.79078656 9.37606703 7.32658280 4.59369905 9.66038090 4.56964879 4.84367774 9.14041013 8.96208667 3.92093733 11.18934714 6.30568098 5.32047958 11.56004254 7.41685700 4.25726370 11.48024458 -------------------------------------------------------------------------------------------------------- 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 4652 (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 : 8984 total energy-change (2. order) : 0.4220967E+04 (-0.2537481E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14403.762033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742415 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403711.74845858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24607188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00441224 eigenvalues EBANDS = 2484.74709905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.96696863 eV energy without entropy = 4220.97138086 energy(sigma->0) = 4220.96843937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4322039E+04 (-0.3917197E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14403.762033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742415 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403711.74845858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24607188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00062705 eigenvalues EBANDS = -1837.29545563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07180088 eV energy without entropy = -101.07117382 energy(sigma->0) = -101.07159186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3229046E+03 (-0.3012270E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14403.762033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742415 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403711.74845858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24607188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01099288 eigenvalues EBANDS = -2160.21163802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.97636333 eV energy without entropy = -423.98735621 energy(sigma->0) = -423.98002762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8730609E+01 (-0.8615976E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14403.762033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742415 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403711.74845858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24607188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01261747 eigenvalues EBANDS = -2168.94387118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.70697189 eV energy without entropy = -432.71958936 energy(sigma->0) = -432.71117771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2924605E+00 (-0.2917912E+00) number of electron 674.0000013 magnetization 69.8825849 augmentation part 188.1308105 magnetization 53.4655182 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14403.762033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97715E+01 rms(broyden)= 0.97711E+01 rms(prec ) = 0.98541E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742415 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403711.74845858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24607188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01265966 eigenvalues EBANDS = -2169.23637389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.99943241 eV energy without entropy = -433.01209207 energy(sigma->0) = -433.00365230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9653 total energy-change (2. order) : 0.3268400E+02 (-0.1039341E+02) number of electron 674.0000014 magnetization 68.0384061 augmentation part 200.7350163 magnetization 52.9091987 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.310448 electrons x Angstroem Tr[quadrupol] -14388.240228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.050239 eV added-field ion interaction 15.056156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83120E+01 rms(broyden)= 0.83105E+01 rms(prec ) = 0.93798E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.65818782 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -402804.79144723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20304822 PAW double counting = 51861.77761096 -50153.86324558 entropy T*S EENTRO = 0.00800195 eigenvalues EBANDS = -2972.52490646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.31542966 eV energy without entropy = -400.32343160 energy(sigma->0) = -400.31809697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.4581487E+03 (-0.4334110E+02) number of electron 674.0000012 magnetization 66.7848694 augmentation part 181.2941260 magnetization 49.1436539 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -7.513281 electrons x Angstroem Tr[quadrupol] -14402.927625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.651419 eV added-field ion interaction -310.489618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15553E+02 rms(broyden)= 0.15552E+02 rms(prec ) = 0.21412E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4610 0.8194 0.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1041.51123424 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403709.03189204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.76086341 PAW double counting = 54332.47878062 -52643.57362116 entropy T*S EENTRO = -0.00245121 eigenvalues EBANDS = -2172.82432644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -858.46409192 eV energy without entropy = -858.46164071 energy(sigma->0) = -858.46327485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9962 total energy-change (2. order) : 0.3778014E+03 (-0.9427309E+01) number of electron 674.0000013 magnetization 63.1334361 augmentation part 193.9261886 magnetization 51.3455286 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.320394 electrons x Angstroem Tr[quadrupol] -14412.790125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003003 eV added-field ion interaction -10.372616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90696E+01 rms(broyden)= 0.90693E+01 rms(prec ) = 0.10141E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5465 1.2208 0.2734 0.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.27665166 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403672.41127681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38410272 PAW double counting = 55843.29277079 -54174.30680464 entropy T*S EENTRO = 0.00459739 eigenvalues EBANDS = -2112.12009140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -480.66272963 eV energy without entropy = -480.66732702 energy(sigma->0) = -480.66426210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) : 0.1089261E+02 (-0.6906238E+01) number of electron 674.0000014 magnetization 59.5787911 augmentation part 198.4435820 magnetization 46.1783027 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.429819 electrons x Angstroem Tr[quadrupol] -14391.343107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172721 eV added-field ion interaction -85.914069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81687E+01 rms(broyden)= 0.81685E+01 rms(prec ) = 0.11219E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7238 1.9073 0.5821 0.2974 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.56548061 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.95626191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.68602490 PAW double counting = 59539.57462232 -57908.78335939 entropy T*S EENTRO = -0.00347208 eigenvalues EBANDS = -2660.07047583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -469.77012072 eV energy without entropy = -469.76664863 energy(sigma->0) = -469.76896336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) : 0.7738516E+02 (-0.3409469E+01) number of electron 674.0000014 magnetization 58.2576418 augmentation part 198.2032416 magnetization 42.8744675 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -3.274105 electrons x Angstroem Tr[quadrupol] -14427.090216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.313605 eV added-field ion interaction -135.303797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45683E+01 rms(broyden)= 0.45682E+01 rms(prec ) = 0.62232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6861 1.8137 0.6258 0.6258 0.2541 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1218.03486835 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403853.70821691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.05329205 PAW double counting = 62004.16015281 -60381.27310372 entropy T*S EENTRO = 0.01314357 eigenvalues EBANDS = -1684.88241274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.38495593 eV energy without entropy = -392.39809950 energy(sigma->0) = -392.38933712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) : 0.1708181E+02 (-0.4426159E+01) number of electron 674.0000013 magnetization 56.8540719 augmentation part 199.4552913 magnetization 39.4238914 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -3.157475 electrons x Angstroem Tr[quadrupol] -14430.583566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.291661 eV added-field ion interaction -92.801322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36225E+01 rms(broyden)= 0.36222E+01 rms(prec ) = 0.43264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 1.8574 0.7595 0.7595 0.1106 0.3172 0.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.55928790 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403807.63001364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.30651934 PAW double counting = 61893.86027547 -60268.07800285 entropy T*S EENTRO = -0.03455720 eigenvalues EBANDS = -1760.50397931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.30314962 eV energy without entropy = -375.26859243 energy(sigma->0) = -375.29163056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) : 0.2578140E+01 (-0.1132999E+01) number of electron 674.0000014 magnetization 56.0912712 augmentation part 201.1424157 magnetization 40.4364340 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.277153 electrons x Angstroem Tr[quadrupol] -14426.885984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047718 eV added-field ion interaction -52.778915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37673E+01 rms(broyden)= 0.37669E+01 rms(prec ) = 0.47610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6235 2.0526 0.6697 0.6697 0.1105 0.3571 0.2526 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.82563815 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403654.38608831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.16158398 PAW double counting = 61924.82191513 -60301.72802817 entropy T*S EENTRO = -0.00155212 eigenvalues EBANDS = -1946.63579855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.72500924 eV energy without entropy = -372.72345712 energy(sigma->0) = -372.72449186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.3700983E+01 (-0.3733919E+00) number of electron 674.0000014 magnetization 55.1203852 augmentation part 201.1384518 magnetization 38.8927081 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.843491 electrons x Angstroem Tr[quadrupol] -14422.517059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020814 eV added-field ion interaction -42.407567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27868E+01 rms(broyden)= 0.27868E+01 rms(prec ) = 0.34786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6067 2.0777 0.5924 0.5924 0.4825 0.4825 0.1105 0.2577 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.22389012 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403577.41039857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.76151216 PAW double counting = 62218.41863811 -60599.13308116 entropy T*S EENTRO = 0.00880763 eigenvalues EBANDS = -2024.11071482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.02402587 eV energy without entropy = -369.03283350 energy(sigma->0) = -369.02696175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) : 0.9255592E+00 (-0.4615351E+00) number of electron 674.0000014 magnetization 54.4385242 augmentation part 201.0441905 magnetization 38.0467808 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.355223 electrons x Angstroem Tr[quadrupol] -14415.831659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003691 eV added-field ion interaction -16.799438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16727E+01 rms(broyden)= 0.16727E+01 rms(prec ) = 0.19865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6092 2.0715 0.6029 0.6029 0.5846 0.5846 0.1105 0.4157 0.2552 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.84914112 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403446.79734645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05561291 PAW double counting = 62065.43395432 -60446.35591186 entropy T*S EENTRO = 0.00158871 eigenvalues EBANDS = -2176.50282613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.09846672 eV energy without entropy = -368.10005543 energy(sigma->0) = -368.09899629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) :-0.2729629E+01 (-0.1358148E+00) number of electron 674.0000014 magnetization 53.0983290 augmentation part 200.9002399 magnetization 36.7424131 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.131540 electrons x Angstroem Tr[quadrupol] -14412.571773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -5.435928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13734E+01 rms(broyden)= 0.13733E+01 rms(prec ) = 0.15343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6102 2.0619 0.7592 0.7592 0.5682 0.5682 0.4922 0.1105 0.2691 0.2691 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.21583641 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403385.57026027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.88037040 PAW double counting = 61948.66137291 -60329.56082893 entropy T*S EENTRO = -0.00216725 eigenvalues EBANDS = -2248.66973997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.82809604 eV energy without entropy = -370.82592879 energy(sigma->0) = -370.82737363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.3190168E+01 (-0.1272772E+00) number of electron 674.0000014 magnetization 51.1840545 augmentation part 200.7255652 magnetization 35.1454316 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.173265 electrons x Angstroem Tr[quadrupol] -14407.436786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000878 eV added-field ion interaction 11.812855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10842E+01 rms(broyden)= 0.10841E+01 rms(prec ) = 0.11269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6550 2.0245 1.0329 1.0329 0.5964 0.5964 0.6266 0.4630 0.1105 0.2515 0.2515 0.2191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.46424790 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403294.75861499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.83062887 PAW double counting = 61783.42008196 -60164.40853649 entropy T*S EENTRO = 0.00031295 eigenvalues EBANDS = -2356.78370491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.01826404 eV energy without entropy = -374.01857699 energy(sigma->0) = -374.01836836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.4711764E+01 (-0.1208750E+00) number of electron 674.0000014 magnetization 48.5079169 augmentation part 200.5409331 magnetization 32.8663729 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.359858 electrons x Angstroem Tr[quadrupol] -14403.571568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003788 eV added-field ion interaction 27.755400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11020E+01 rms(broyden)= 0.11020E+01 rms(prec ) = 0.12104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6745 2.0397 1.1978 1.1978 0.7743 0.6295 0.6295 0.1105 0.3945 0.3945 0.2589 0.2589 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.40388258 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403223.64332119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42140491 PAW double counting = 61597.35453147 -59977.61439253 entropy T*S EENTRO = -0.00196551 eigenvalues EBANDS = -2445.86748892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.73002853 eV energy without entropy = -378.72806303 energy(sigma->0) = -378.72937336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.5944132E+01 (-0.1636478E+00) number of electron 674.0000014 magnetization 46.3319967 augmentation part 200.4000486 magnetization 31.6505108 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.629420 electrons x Angstroem Tr[quadrupol] -14399.340099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011590 eV added-field ion interaction 50.424380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12256E+01 rms(broyden)= 0.12255E+01 rms(prec ) = 0.14749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 2.0085 1.2306 1.2306 0.9842 0.6698 0.6698 0.5125 0.5125 0.1105 0.2558 0.2558 0.2438 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.06506138 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403142.09277070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.46638712 PAW double counting = 61481.48326699 -59861.70913691 entropy T*S EENTRO = -0.01336713 eigenvalues EBANDS = -2552.09092147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.67416006 eV energy without entropy = -384.66079293 energy(sigma->0) = -384.66970435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10819 total energy-change (2. order) :-0.2249001E+01 (-0.8993401E-01) number of electron 674.0000014 magnetization 44.5747589 augmentation part 200.3052344 magnetization 30.3588467 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.775169 electrons x Angstroem Tr[quadrupol] -14398.001667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017579 eV added-field ion interaction 59.787823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10141E+01 rms(broyden)= 0.10140E+01 rms(prec ) = 0.12295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6822 1.9428 1.2977 1.1354 1.1354 0.6942 0.6942 0.6009 0.6009 0.1105 0.3823 0.2527 0.2527 0.2534 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.42251519 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403118.92868498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.18580404 PAW double counting = 61390.16940667 -59769.69016636 entropy T*S EENTRO = -0.01412938 eigenvalues EBANDS = -2586.28522646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.92316063 eV energy without entropy = -386.90903125 energy(sigma->0) = -386.91845084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.2368655E+01 (-0.5882015E-01) number of electron 674.0000014 magnetization 42.5229183 augmentation part 200.2307165 magnetization 29.0827298 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.869819 electrons x Angstroem Tr[quadrupol] -14397.773645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022134 eV added-field ion interaction 64.492895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88734E+00 rms(broyden)= 0.88732E+00 rms(prec ) = 0.10398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6954 1.8667 1.8667 1.0937 1.0937 0.7667 0.7667 0.6092 0.6092 0.1105 0.3823 0.3243 0.2566 0.2566 0.2317 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.12303200 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403115.30930228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.42251858 PAW double counting = 61328.63187281 -59707.75761789 entropy T*S EENTRO = -0.00635839 eigenvalues EBANDS = -2595.61328084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.29181536 eV energy without entropy = -389.28545697 energy(sigma->0) = -389.28969590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10967 total energy-change (2. order) :-0.2651743E+01 (-0.4555637E-01) number of electron 674.0000014 magnetization 40.1220155 augmentation part 200.2186561 magnetization 27.3883148 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.975764 electrons x Angstroem Tr[quadrupol] -14397.286255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027854 eV added-field ion interaction 72.348151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81058E+00 rms(broyden)= 0.81057E+00 rms(prec ) = 0.93622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7138 2.1215 2.1215 1.1213 1.1213 0.7706 0.7706 0.6123 0.6123 0.4349 0.4349 0.1105 0.2543 0.2543 0.2491 0.2343 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.97256763 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403102.18024965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.25872737 PAW double counting = 61266.60673883 -59645.69411173 entropy T*S EENTRO = -0.00444747 eigenvalues EBANDS = -2617.12010405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.94355842 eV energy without entropy = -391.93911095 energy(sigma->0) = -391.94207593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.2541387E+01 (-0.5696431E-01) number of electron 674.0000014 magnetization 36.5524324 augmentation part 200.1898896 magnetization 24.6808212 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.023319 electrons x Angstroem Tr[quadrupol] -14397.064149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030635 eV added-field ion interaction 69.767789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68967E+00 rms(broyden)= 0.68965E+00 rms(prec ) = 0.75492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7587 2.5231 2.5231 1.1774 1.1774 0.6361 0.6361 0.7401 0.7401 0.5777 0.5694 0.1105 0.3325 0.2543 0.2543 0.2472 0.2029 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.38942520 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403101.81234539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.22859125 PAW double counting = 61178.49627040 -59557.13474870 entropy T*S EENTRO = -0.00627364 eigenvalues EBANDS = -2615.86318557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.48494579 eV energy without entropy = -394.47867215 energy(sigma->0) = -394.48285458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12106 total energy-change (2. order) :-0.3608599E+01 (-0.9290208E-01) number of electron 674.0000014 magnetization 31.9111330 augmentation part 200.1579095 magnetization 21.1725733 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.096107 electrons x Angstroem Tr[quadrupol] -14395.906868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035148 eV added-field ion interaction 64.919261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63978E+00 rms(broyden)= 0.63977E+00 rms(prec ) = 0.67749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 3.6447 2.4310 1.2666 1.2666 0.8121 0.8121 0.6416 0.6416 0.6879 0.5182 0.4320 0.1105 0.2538 0.2538 0.2754 0.2463 0.1974 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.53638375 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403087.03104150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.55188306 PAW double counting = 61056.17910770 -59434.18508878 entropy T*S EENTRO = -0.01056373 eigenvalues EBANDS = -2627.35154594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.09354478 eV energy without entropy = -398.08298105 energy(sigma->0) = -398.09002354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12537 total energy-change (2. order) :-0.4089670E+01 (-0.1347870E+00) number of electron 674.0000014 magnetization 27.3390851 augmentation part 200.0856084 magnetization 17.9867610 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.125167 electrons x Angstroem Tr[quadrupol] -14394.959197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037037 eV added-field ion interaction 56.569195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55869E+00 rms(broyden)= 0.55867E+00 rms(prec ) = 0.57796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8671 4.7563 2.3328 1.3081 1.3081 0.9410 0.9410 0.6321 0.6321 0.6516 0.6516 0.4502 0.1105 0.3540 0.2546 0.2546 0.2703 0.2379 0.1980 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.18442933 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403071.28061083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.53345165 PAW double counting = 60935.08090685 -59312.30999408 entropy T*S EENTRO = -0.02124136 eigenvalues EBANDS = -2636.58747723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.18321500 eV energy without entropy = -402.16197364 energy(sigma->0) = -402.17613454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12499 total energy-change (2. order) :-0.3573590E+01 (-0.1209667E+00) number of electron 674.0000014 magnetization 21.7472523 augmentation part 200.0367370 magnetization 14.0777874 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.020661 electrons x Angstroem Tr[quadrupol] -14395.303656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030476 eV added-field ion interaction 42.179257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55387E+00 rms(broyden)= 0.55386E+00 rms(prec ) = 0.56909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9236 5.9067 2.3479 1.3953 1.3953 1.0589 1.0589 0.6300 0.6300 0.6656 0.6656 0.4476 0.4476 0.1105 0.3224 0.2549 0.2549 0.2458 0.2458 0.1975 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.80105185 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403074.55326528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75540747 PAW double counting = 60883.30855718 -59260.12414514 entropy T*S EENTRO = -0.02861451 eigenvalues EBANDS = -2620.13311679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.75680455 eV energy without entropy = -405.72819005 energy(sigma->0) = -405.74726638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13036 total energy-change (2. order) :-0.2570971E+01 (-0.1434750E+00) number of electron 674.0000014 magnetization 19.6035274 augmentation part 199.9941488 magnetization 14.3813735 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.861915 electrons x Angstroem Tr[quadrupol] -14398.652375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021733 eV added-field ion interaction 63.906858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60272E+00 rms(broyden)= 0.60271E+00 rms(prec ) = 0.62532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 6.3289 2.3858 1.4506 1.4506 1.0666 1.0666 0.6319 0.6319 0.6521 0.6521 0.4571 0.4571 0.1105 0.3352 0.2556 0.2556 0.2453 0.2453 0.1981 0.2018 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.53739518 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403094.00321549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90867212 PAW double counting = 60848.85784061 -59225.22329034 entropy T*S EENTRO = -0.02847744 eigenvalues EBANDS = -2623.59402105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32777575 eV energy without entropy = -408.29929831 energy(sigma->0) = -408.31828327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.4867070E+00 (-0.1832481E-01) number of electron 674.0000014 magnetization 18.8530610 augmentation part 199.9649808 magnetization 14.5828324 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.814261 electrons x Angstroem Tr[quadrupol] -14400.041329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019397 eV added-field ion interaction 74.950125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59466E+00 rms(broyden)= 0.59466E+00 rms(prec ) = 0.62296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 6.4393 2.3935 1.4576 1.4576 1.0645 1.0645 0.6324 0.6324 0.6405 0.6405 0.4490 0.4490 0.1105 0.3330 0.2582 0.2582 0.2381 0.2381 0.1971 0.1927 0.1839 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.58299979 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403104.56580777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63486734 PAW double counting = 60831.86589411 -59207.99722539 entropy T*S EENTRO = -0.02421217 eigenvalues EBANDS = -2624.52831935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.81448277 eV energy without entropy = -408.79027060 energy(sigma->0) = -408.80641205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) :-0.2581394E+00 (-0.3599407E-02) number of electron 674.0000014 magnetization 19.8243421 augmentation part 199.9553942 magnetization 15.9074118 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.806850 electrons x Angstroem Tr[quadrupol] -14400.707019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019045 eV added-field ion interaction 81.489983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59579E+00 rms(broyden)= 0.59579E+00 rms(prec ) = 0.62749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8613 6.3788 2.3961 1.4575 1.4575 1.0700 1.0700 0.6326 0.6326 0.6483 0.6483 0.4578 0.4578 0.2299 0.3429 0.1105 0.2632 0.2632 0.2436 0.2436 0.1987 0.1942 0.1942 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.12320859 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403108.50946742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44210874 PAW double counting = 60823.65746015 -59199.69712718 entropy T*S EENTRO = -0.02204174 eigenvalues EBANDS = -2627.28408394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07262213 eV energy without entropy = -409.05058039 energy(sigma->0) = -409.06527488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) : 0.1382688E+00 (-0.1574453E-02) number of electron 674.0000014 magnetization 22.6279512 augmentation part 199.9797141 magnetization 18.1712423 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.851662 electrons x Angstroem Tr[quadrupol] -14400.662062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021219 eV added-field ion interaction 88.556921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59529E+00 rms(broyden)= 0.59529E+00 rms(prec ) = 0.64519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 6.0970 2.3730 1.7320 1.4904 1.4904 1.1007 1.1007 0.6349 0.6349 0.6758 0.6758 0.5194 0.5063 0.5063 0.1105 0.3707 0.2999 0.2546 0.2546 0.2515 0.2400 0.1976 0.1897 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1442.18797293 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403105.32771775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57509445 PAW double counting = 60831.80266367 -59207.88499616 entropy T*S EENTRO = -0.02526362 eigenvalues EBANDS = -2637.47942754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93435336 eV energy without entropy = -408.90908974 energy(sigma->0) = -408.92593215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11977 total energy-change (2. order) : 0.3417970E+00 (-0.8917663E-02) number of electron 674.0000014 magnetization 25.2452657 augmentation part 200.0331520 magnetization 19.2460665 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.938118 electrons x Angstroem Tr[quadrupol] -14400.076039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025746 eV added-field ion interaction 100.345705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57419E+00 rms(broyden)= 0.57419E+00 rms(prec ) = 0.63610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 6.0902 3.1922 2.3233 1.5312 1.5312 1.1241 1.1241 0.7342 0.7342 0.6331 0.6331 0.5938 0.5938 0.4839 0.1105 0.4013 0.3224 0.2538 0.2538 0.2781 0.2588 0.2365 0.1976 0.1895 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1453.97222945 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403094.00622897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87974909 PAW double counting = 60859.30362473 -59235.54877438 entropy T*S EENTRO = -0.02767260 eigenvalues EBANDS = -2660.38280439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.59255640 eV energy without entropy = -408.56488380 energy(sigma->0) = -408.58333220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11781 total energy-change (2. order) : 0.2468412E+00 (-0.6412434E-02) number of electron 674.0000014 magnetization 28.8779693 augmentation part 200.0449583 magnetization 21.5722004 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.976417 electrons x Angstroem Tr[quadrupol] -14399.437683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027891 eV added-field ion interaction 107.355545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54583E+00 rms(broyden)= 0.54582E+00 rms(prec ) = 0.58096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0348 6.1063 5.5440 2.2421 1.5547 1.5547 1.1487 1.1487 0.7990 0.7990 0.6316 0.6316 0.6579 0.6579 0.4594 0.4594 0.1105 0.3488 0.2905 0.2541 0.2541 0.2578 0.2366 0.1898 0.1974 0.2051 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.97992471 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403085.63578026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11064749 PAW double counting = 60897.62383368 -59274.08850056 entropy T*S EENTRO = -0.02281069 eigenvalues EBANDS = -2675.53035027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.34571524 eV energy without entropy = -408.32290455 energy(sigma->0) = -408.33811167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12538 total energy-change (2. order) : 0.5432350E+00 (-0.9581490E-02) number of electron 674.0000014 magnetization 28.7977566 augmentation part 200.0301276 magnetization 20.0138806 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.919066 electrons x Angstroem Tr[quadrupol] -14396.730448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024711 eV added-field ion interaction 65.402158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54688E+00 rms(broyden)= 0.54686E+00 rms(prec ) = 0.55568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 6.0920 5.5997 2.2419 1.5545 1.5545 1.1489 1.1489 0.7992 0.7992 0.6316 0.6316 0.6580 0.6580 0.4593 0.4593 0.1105 0.3484 0.2904 0.2541 0.2541 0.2580 0.2366 0.1898 0.1974 0.2052 0.1640 0.0107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.02971774 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403081.06424670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78011726 PAW double counting = 60952.43934870 -59329.10964759 entropy T*S EENTRO = -0.01150828 eigenvalues EBANDS = -2638.08358206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80248026 eV energy without entropy = -407.79097198 energy(sigma->0) = -407.79864417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) : 0.2331037E+00 (-0.4864953E-03) number of electron 674.0000014 magnetization 29.1209617 augmentation part 200.0284789 magnetization 20.3723963 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.889836 electrons x Angstroem Tr[quadrupol] -14395.980871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023164 eV added-field ion interaction 47.392559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55091E+00 rms(broyden)= 0.55091E+00 rms(prec ) = 0.55972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 5.9997 6.0684 2.2743 1.5426 1.5426 1.1509 1.1509 0.8107 0.8107 0.6311 0.6311 0.6570 0.6570 0.4643 0.4643 0.3525 0.1105 0.2909 0.2541 0.2541 0.2578 0.2367 0.1975 0.1897 0.2086 0.1641 0.1352 0.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.02166599 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403081.13925333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01014644 PAW double counting = 60951.47763291 -59328.13493927 entropy T*S EENTRO = -0.01163249 eigenvalues EBANDS = -2620.01031752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.56937659 eV energy without entropy = -407.55774410 energy(sigma->0) = -407.56549910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) : 0.1959635E+00 (-0.2979154E-03) number of electron 674.0000014 magnetization 20.6807589 augmentation part 200.0321502 magnetization 11.8463982 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.866470 electrons x Angstroem Tr[quadrupol] -14395.352148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021964 eV added-field ion interaction 38.392465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57463E+00 rms(broyden)= 0.57463E+00 rms(prec ) = 0.58767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 8.3970 2.5369 2.5369 2.1265 1.6515 1.6515 1.1335 1.1335 0.8155 0.8155 0.6319 0.6319 0.6536 0.6536 0.5744 0.4321 0.3819 0.1105 0.2900 0.2564 0.2564 0.2622 0.2432 0.2432 0.1976 0.1897 0.2098 0.2098 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.02277235 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403078.69259551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21705201 PAW double counting = 60952.32733170 -59329.00706774 entropy T*S EENTRO = -0.01164444 eigenvalues EBANDS = -2613.44658208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.37341306 eV energy without entropy = -407.36176862 energy(sigma->0) = -407.36953158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17427 total energy-change (2. order) :-0.8970909E+00 (-0.3870568E-01) number of electron 674.0000014 magnetization 14.4819251 augmentation part 199.9638896 magnetization 9.3004129 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.803060 electrons x Angstroem Tr[quadrupol] -14400.482359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018867 eV added-field ion interaction 61.939046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65225E+00 rms(broyden)= 0.65222E+00 rms(prec ) = 0.77429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0932 10.1387 3.0969 3.0969 2.1974 1.6781 1.6781 1.1376 1.1376 0.8505 0.8505 0.6316 0.6316 0.6493 0.6493 0.5714 0.4288 0.1105 0.3741 0.3179 0.3179 0.2845 0.2535 0.2535 0.2608 0.2373 0.1976 0.1896 0.2045 0.2045 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.57244988 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403122.43824863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43568564 PAW double counting = 60923.18060055 -59299.57088620 entropy T*S EENTRO = -0.02256306 eigenvalues EBANDS = -2593.64486285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.27050401 eV energy without entropy = -408.24794095 energy(sigma->0) = -408.26298299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16903 total energy-change (2. order) :-0.1372092E+01 (-0.2212532E-01) number of electron 674.0000014 magnetization 6.4755257 augmentation part 199.9653744 magnetization 3.4224503 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.609934 electrons x Angstroem Tr[quadrupol] -14402.471494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010883 eV added-field ion interaction 27.025576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81368E+00 rms(broyden)= 0.81367E+00 rms(prec ) = 0.10804E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 11.8323 3.1877 3.1877 2.1539 1.6947 1.6947 1.1362 1.1362 0.8719 0.8719 0.6316 0.6316 0.6516 0.6516 0.5727 0.4368 0.1105 0.3667 0.3300 0.3300 0.2884 0.2536 0.2536 0.2611 0.2368 0.2046 0.2046 0.1976 0.1895 0.1643 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.66696313 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403157.57145426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46246602 PAW double counting = 60893.16191331 -59269.17001099 entropy T*S EENTRO = -0.00689981 eigenvalues EBANDS = -2524.40289444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.64259638 eV energy without entropy = -409.63569657 energy(sigma->0) = -409.64029644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17383 total energy-change (2. order) :-0.8954152E+00 (-0.2936492E-01) number of electron 674.0000014 magnetization 5.2753615 augmentation part 200.0259166 magnetization 4.1158104 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.566708 electrons x Angstroem Tr[quadrupol] -14406.550156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009395 eV added-field ion interaction 36.946120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11717E+01 rms(broyden)= 0.11717E+01 rms(prec ) = 0.16694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 12.2032 3.1222 3.1222 2.0840 1.7020 1.7020 1.1338 1.1338 0.8753 0.8753 0.6315 0.6315 0.6533 0.6533 0.5962 0.4355 0.3812 0.1105 0.2917 0.2917 0.2885 0.2531 0.2531 0.2616 0.2371 0.1976 0.1896 0.2055 0.2055 0.1644 0.1981 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.58899499 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403189.67669309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51861424 PAW double counting = 60867.00085421 -59242.91719348 entropy T*S EENTRO = 0.00447906 eigenvalues EBANDS = -2503.27438817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53801158 eV energy without entropy = -410.54249064 energy(sigma->0) = -410.53950460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13081 total energy-change (2. order) : 0.5993719E+00 (-0.2112030E-02) number of electron 674.0000014 magnetization 5.4741615 augmentation part 200.0033705 magnetization 4.6477697 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.469863 electrons x Angstroem Tr[quadrupol] -14405.890154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006459 eV added-field ion interaction 18.015401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10027E+01 rms(broyden)= 0.10027E+01 rms(prec ) = 0.14237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0938 12.7175 3.0065 3.0065 2.0345 1.6781 1.6781 1.1327 1.1327 0.8726 0.8726 0.6312 0.6312 0.6509 0.6509 0.6279 0.4017 0.4017 0.4086 0.4086 0.1105 0.3112 0.3112 0.2870 0.2538 0.2538 0.2610 0.2373 0.2049 0.2049 0.1976 0.1896 0.1643 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.66121338 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403188.13994367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79904671 PAW double counting = 60865.93958911 -59241.98757113 entropy T*S EENTRO = 0.00686323 eigenvalues EBANDS = -2485.43515798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93863968 eV energy without entropy = -409.94550291 energy(sigma->0) = -409.94092743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13994 total energy-change (2. order) : 0.1552035E-01 (-0.2820238E-02) number of electron 674.0000014 magnetization 2.8220734 augmentation part 199.9838006 magnetization 1.9709900 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.407172 electrons x Angstroem Tr[quadrupol] -14404.723262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004850 eV added-field ion interaction 10.752338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75421E+00 rms(broyden)= 0.75421E+00 rms(prec ) = 0.10520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 14.2160 2.9734 2.9734 2.0599 1.6644 1.6644 1.1337 1.1337 0.8759 0.8759 0.6314 0.6314 0.6491 0.6491 0.5471 0.5471 0.5936 0.4270 0.4270 0.3939 0.1105 0.3118 0.2544 0.2544 0.2759 0.2759 0.2428 0.2424 0.2040 0.2040 0.1976 0.1897 0.1645 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.39975911 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403177.69659392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32571410 PAW double counting = 60874.57728061 -59250.90252623 entropy T*S EENTRO = 0.00915596 eigenvalues EBANDS = -2487.85322962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92311934 eV energy without entropy = -409.93227530 energy(sigma->0) = -409.92617132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14330 total energy-change (2. order) :-0.6386320E+00 (-0.3533916E-02) number of electron 674.0000014 magnetization -0.1317761 augmentation part 199.9969835 magnetization -0.3229847 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.394447 electrons x Angstroem Tr[quadrupol] -14406.588585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004552 eV added-field ion interaction 22.185051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82066E+00 rms(broyden)= 0.82066E+00 rms(prec ) = 0.11560E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 17.0177 2.8442 2.8442 1.9421 1.8147 1.8147 1.1488 1.1488 0.8185 0.8185 0.8718 0.8718 0.6324 0.6324 0.6384 0.6384 0.5627 0.4927 0.4927 0.4387 0.3772 0.1105 0.2930 0.2655 0.2655 0.2599 0.2518 0.2518 0.2380 0.1976 0.1897 0.2063 0.2063 0.1644 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.83277011 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403184.69484255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81437833 PAW double counting = 60876.88914905 -59253.40908104 entropy T*S EENTRO = 0.00899076 eigenvalues EBANDS = -2492.22043665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56175132 eV energy without entropy = -410.57074208 energy(sigma->0) = -410.56474824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15283 total energy-change (2. order) : 0.1855098E+00 (-0.5361454E-02) number of electron 674.0000014 magnetization -0.8563933 augmentation part 200.0089374 magnetization -0.3335745 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.289965 electrons x Angstroem Tr[quadrupol] -14407.466171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002460 eV added-field ion interaction 18.904048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64924E+00 rms(broyden)= 0.64924E+00 rms(prec ) = 0.89734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 19.6822 2.6742 2.6742 1.9746 1.9746 1.8767 1.1841 1.1841 1.0140 1.0140 0.8979 0.8979 0.6317 0.6317 0.6508 0.6508 0.5729 0.4873 0.4873 0.4502 0.3895 0.1105 0.3119 0.2893 0.2700 0.2700 0.2524 0.2524 0.2549 0.2384 0.1976 0.1897 0.2059 0.2059 0.1644 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.55385931 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403183.70906938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63896761 PAW double counting = 60900.93450361 -59278.00422340 entropy T*S EENTRO = 0.00845208 eigenvalues EBANDS = -2489.01605199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37624149 eV energy without entropy = -410.38469358 energy(sigma->0) = -410.37905885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15030 total energy-change (2. order) :-0.2831416E+00 (-0.4547283E-02) number of electron 674.0000014 magnetization -0.8496864 augmentation part 200.0085659 magnetization -0.2402972 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.177368 electrons x Angstroem Tr[quadrupol] -14407.405563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000920 eV added-field ion interaction 12.621751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46438E+00 rms(broyden)= 0.46437E+00 rms(prec ) = 0.61306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 21.3886 2.6163 2.6163 2.0060 2.0060 1.9262 1.2773 1.2773 1.0980 1.0980 0.9356 0.9356 0.6316 0.6316 0.6685 0.6685 0.4780 0.4780 0.5352 0.4954 0.4090 0.4090 0.1105 0.2876 0.2876 0.2549 0.2549 0.2653 0.2555 0.2555 0.2390 0.1976 0.1897 0.2059 0.2059 0.1644 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.27310197 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403177.82071695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00491572 PAW double counting = 60931.52326593 -59309.01971894 entropy T*S EENTRO = 0.00901269 eigenvalues EBANDS = -2487.84656420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65938311 eV energy without entropy = -410.66839580 energy(sigma->0) = -410.66238734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12840 total energy-change (2. order) :-0.4594074E+00 (-0.1397160E-02) number of electron 674.0000014 magnetization 0.1250223 augmentation part 200.0080429 magnetization 0.7094511 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.131735 electrons x Angstroem Tr[quadrupol] -14407.486227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction 9.767481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43786E+00 rms(broyden)= 0.43786E+00 rms(prec ) = 0.57961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 21.1803 2.7046 2.7046 2.1000 2.1000 1.9510 1.3088 1.3088 1.0930 1.0930 0.9551 0.9551 0.6319 0.6319 0.6754 0.6754 0.5743 0.5018 0.5018 0.4718 0.4718 0.3843 0.3843 0.1105 0.2903 0.2706 0.2706 0.2695 0.2538 0.2538 0.2403 0.2403 0.2061 0.2061 0.1976 0.1897 0.1644 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.41924395 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403176.66330524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45782088 PAW double counting = 60941.18993258 -59318.77980155 entropy T*S EENTRO = 0.00845668 eigenvalues EBANDS = -2485.96845847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11879052 eV energy without entropy = -411.12724720 energy(sigma->0) = -411.12160941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11952 total energy-change (2. order) :-0.2307871E+00 (-0.1007397E-02) number of electron 674.0000014 magnetization 1.1830938 augmentation part 200.0029113 magnetization 1.5202951 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.118836 electrons x Angstroem Tr[quadrupol] -14407.046411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction 9.165710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34057E+00 rms(broyden)= 0.34057E+00 rms(prec ) = 0.44804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 20.9919 2.7485 2.7485 2.1776 2.1776 1.9573 1.3153 1.3153 1.0964 1.0964 0.9522 0.9522 0.6324 0.6324 0.6813 0.6813 0.5302 0.5302 0.5777 0.5067 0.5067 0.4227 0.3999 0.1105 0.2926 0.2926 0.2713 0.2713 0.2534 0.2534 0.2059 0.2059 0.2533 0.2387 0.1976 0.1897 0.2255 0.1644 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.81756748 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403168.00945751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06584672 PAW double counting = 60953.10906023 -59330.85563307 entropy T*S EENTRO = 0.00526925 eigenvalues EBANDS = -2493.69955143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34957766 eV energy without entropy = -411.35484691 energy(sigma->0) = -411.35133408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12059 total energy-change (2. order) :-0.3254941E+00 (-0.1088013E-02) number of electron 674.0000014 magnetization 1.6690395 augmentation part 200.0016607 magnetization 1.7219761 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.110866 electrons x Angstroem Tr[quadrupol] -14406.493519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 8.550944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23951E+00 rms(broyden)= 0.23951E+00 rms(prec ) = 0.30694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 21.1506 2.7459 2.7459 2.2435 2.2435 1.9768 1.3467 1.3467 1.1139 1.1139 0.9184 0.9184 0.7562 0.7562 0.6312 0.6312 0.5981 0.5981 0.5236 0.5236 0.5422 0.4621 0.3812 0.1105 0.3588 0.2879 0.2722 0.2722 0.2541 0.2541 0.2609 0.2394 0.2394 0.2060 0.2060 0.1976 0.1897 0.1644 0.1831 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20285495 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403157.26830186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58343431 PAW double counting = 60965.39511641 -59343.32247138 entropy T*S EENTRO = 0.00354935 eigenvalues EBANDS = -2503.48657416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67507172 eV energy without entropy = -411.67862108 energy(sigma->0) = -411.67625484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.3645795E+00 (-0.6189032E-03) number of electron 674.0000014 magnetization 1.6454775 augmentation part 200.0081436 magnetization 1.5533362 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.108710 electrons x Angstroem Tr[quadrupol] -14406.193149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction 8.384684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19217E+00 rms(broyden)= 0.19217E+00 rms(prec ) = 0.24294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 21.5050 2.7347 2.7347 2.2204 2.2204 2.0776 1.5004 1.5004 1.1180 1.1180 0.9222 0.9222 0.8678 0.8678 0.6310 0.6310 0.6360 0.6360 0.5094 0.5094 0.4976 0.4976 0.4051 0.4051 0.1105 0.2993 0.2828 0.2721 0.2721 0.2540 0.2540 0.2660 0.2389 0.2389 0.2060 0.2060 0.1976 0.1897 0.1644 0.1552 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.03660945 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403148.72454066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11072755 PAW double counting = 60974.32641841 -59352.39607767 entropy T*S EENTRO = 0.00228721 eigenvalues EBANDS = -2511.61239618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03965122 eV energy without entropy = -412.04193844 energy(sigma->0) = -412.04041363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) :-0.2469310E+00 (-0.4726692E-03) number of electron 674.0000014 magnetization 1.5791958 augmentation part 200.0231757 magnetization 1.4510325 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.115314 electrons x Angstroem Tr[quadrupol] -14406.035379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction 8.550008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19780E+00 rms(broyden)= 0.19780E+00 rms(prec ) = 0.26049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 21.6130 2.7357 2.7357 2.3937 2.0767 2.0767 1.6592 1.6592 1.1351 1.1351 1.0325 1.0325 0.9115 0.9115 0.6313 0.6313 0.6614 0.6614 0.5098 0.5098 0.5715 0.5001 0.5001 0.3830 0.3830 0.1105 0.2972 0.2972 0.2640 0.2640 0.2531 0.2531 0.2559 0.2060 0.2060 0.2377 0.2338 0.1897 0.1976 0.1552 0.1644 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20189006 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403140.07328577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78210806 PAW double counting = 60977.08415933 -59355.22374655 entropy T*S EENTRO = 0.00194879 eigenvalues EBANDS = -2520.27697678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.28658219 eV energy without entropy = -412.28853098 energy(sigma->0) = -412.28723179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12122 total energy-change (2. order) :-0.1354563E+00 (-0.9585573E-03) number of electron 674.0000014 magnetization 2.0095469 augmentation part 200.0521528 magnetization 1.8403888 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.149106 electrons x Angstroem Tr[quadrupol] -14405.482794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction 10.610600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19916E+00 rms(broyden)= 0.19916E+00 rms(prec ) = 0.27590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2447 21.3825 2.7171 2.7171 2.2986 1.9829 1.9829 1.7887 1.7887 1.3227 1.3227 1.0530 1.0530 0.9266 0.9266 0.7001 0.7001 0.6315 0.6315 0.6137 0.5164 0.5164 0.5266 0.5266 0.4103 0.4103 0.1105 0.3409 0.2913 0.2913 0.2634 0.2634 0.2534 0.2534 0.2572 0.2060 0.2060 0.1976 0.1897 0.2378 0.2307 0.1552 0.1644 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.26222037 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403119.91322806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51510897 PAW double counting = 60982.94665972 -59361.23795167 entropy T*S EENTRO = 0.00149179 eigenvalues EBANDS = -2542.21366032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42203854 eV energy without entropy = -412.42353033 energy(sigma->0) = -412.42253580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11515 total energy-change (2. order) :-0.5449758E-01 (-0.5947428E-03) number of electron 674.0000014 magnetization 1.7820071 augmentation part 200.0652166 magnetization 1.4965829 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.184849 electrons x Angstroem Tr[quadrupol] -14404.575896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001000 eV added-field ion interaction 12.602612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14033E+00 rms(broyden)= 0.14033E+00 rms(prec ) = 0.19013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 21.6442 2.9292 2.9292 2.6993 2.6993 1.9324 1.9324 1.3556 1.3556 1.0760 1.0760 1.1540 0.9591 0.9591 0.7301 0.7301 0.6314 0.6314 0.6149 0.6149 0.5159 0.5159 0.4892 0.4892 0.3826 0.3826 0.1105 0.3152 0.2870 0.2870 0.2635 0.2635 0.2533 0.2533 0.2060 0.2060 0.2547 0.1976 0.1897 0.2381 0.2306 0.1552 0.1644 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.25388292 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403099.31744502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34772136 PAW double counting = 60995.70327037 -59374.20608660 entropy T*S EENTRO = 0.00168242 eigenvalues EBANDS = -2564.47688224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47653612 eV energy without entropy = -412.47821855 energy(sigma->0) = -412.47709693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) :-0.2190588E+00 (-0.4833734E-03) number of electron 674.0000014 magnetization 0.9838850 augmentation part 200.0792832 magnetization 0.7237466 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.231829 electrons x Angstroem Tr[quadrupol] -14403.572838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001572 eV added-field ion interaction 10.963825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13191E+00 rms(broyden)= 0.13191E+00 rms(prec ) = 0.18258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 22.4744 3.3703 2.6074 2.6074 1.7877 1.7877 1.3416 1.3416 1.0105 1.0105 0.8732 0.8732 0.7545 0.7545 0.5479 0.5479 0.6187 0.6187 0.4911 0.4911 0.4584 0.0611 0.4071 0.3451 0.3451 0.2966 0.2966 0.2784 0.2784 0.2639 0.2523 0.2523 0.2398 0.2304 0.2006 0.1961 0.1898 0.1557 0.1640 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.61452358 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403080.72525778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06267159 PAW double counting = 61005.63555574 -59384.28699146 entropy T*S EENTRO = 0.00087822 eigenvalues EBANDS = -2581.21429542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69559488 eV energy without entropy = -412.69647310 energy(sigma->0) = -412.69588762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.1088582E+00 (-0.5320131E-03) number of electron 674.0000014 magnetization -0.1273330 augmentation part 200.0938894 magnetization -0.2259906 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.277206 electrons x Angstroem Tr[quadrupol] -14403.119078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002248 eV added-field ion interaction 13.936865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18010E+00 rms(broyden)= 0.18010E+00 rms(prec ) = 0.25579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 23.1488 3.4262 2.6650 2.6650 1.9419 1.9419 1.4242 1.4242 1.0048 1.0048 0.9118 0.9118 0.7978 0.7978 0.5507 0.5507 0.6439 0.6439 0.5495 0.5495 0.0636 0.3598 0.3598 0.4363 0.4199 0.3295 0.3093 0.1559 0.1639 0.1642 0.2820 0.2820 0.1898 0.1962 0.2057 0.2643 0.2643 0.2530 0.2342 0.2342 0.2308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.58688812 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403066.71229297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.93671265 PAW double counting = 61006.59420951 -59385.25855757 entropy T*S EENTRO = 0.00013067 eigenvalues EBANDS = -2598.16886415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80445308 eV energy without entropy = -412.80458375 energy(sigma->0) = -412.80449663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11909 total energy-change (2. order) :-0.4890179E-02 (-0.7926091E-03) number of electron 674.0000014 magnetization -0.2984382 augmentation part 200.1123614 magnetization -0.1608279 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.313038 electrons x Angstroem Tr[quadrupol] -14402.279590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002867 eV added-field ion interaction 14.804414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16998E+00 rms(broyden)= 0.16998E+00 rms(prec ) = 0.23947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 23.3467 3.5455 2.6558 2.6558 1.9895 1.9895 1.4358 1.4358 1.0626 1.0626 0.9220 0.9220 0.8320 0.8320 0.5578 0.5578 0.6650 0.6650 0.5385 0.5385 0.4954 0.0736 0.4437 0.4185 0.3512 0.3512 0.3256 0.1567 0.1643 0.1638 0.2204 0.2204 0.1898 0.1968 0.2851 0.2851 0.2611 0.2611 0.2581 0.2454 0.2289 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.45381845 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403047.32759032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86069788 PAW double counting = 61004.86151311 -59383.55760939 entropy T*S EENTRO = 0.00029072 eigenvalues EBANDS = -2618.31778437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80934325 eV energy without entropy = -412.80963397 energy(sigma->0) = -412.80944016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11121 total energy-change (2. order) :-0.7391841E-01 (-0.3245240E-03) number of electron 674.0000014 magnetization -0.1840583 augmentation part 200.1082760 magnetization -0.0184972 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.325621 electrons x Angstroem Tr[quadrupol] -14401.607618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003102 eV added-field ion interaction 15.399499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12883E+00 rms(broyden)= 0.12883E+00 rms(prec ) = 0.17768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 23.4888 3.7893 2.6278 2.6278 1.9744 1.9744 1.4574 1.4574 1.0951 1.0951 0.9749 0.9749 0.8573 0.8573 0.5841 0.5841 0.6728 0.6728 0.5660 0.5660 0.5538 0.0772 0.4423 0.4189 0.4068 0.3388 0.3388 0.1569 0.1643 0.1638 0.3014 0.3014 0.1898 0.1968 0.2308 0.2308 0.2637 0.2637 0.2698 0.2603 0.2472 0.2286 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.04866830 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403035.37909480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.73438878 PAW double counting = 61001.30453873 -59379.96829867 entropy T*S EENTRO = 0.00043588 eigenvalues EBANDS = -2630.84122053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88326166 eV energy without entropy = -412.88369754 energy(sigma->0) = -412.88340696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10790 total energy-change (2. order) :-0.8658934E-01 (-0.1846860E-03) number of electron 674.0000014 magnetization -0.2093031 augmentation part 200.0990666 magnetization -0.0879521 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.339762 electrons x Angstroem Tr[quadrupol] -14401.073921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003377 eV added-field ion interaction 16.068238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10390E+00 rms(broyden)= 0.10390E+00 rms(prec ) = 0.14279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 23.7283 4.0340 2.6289 2.6289 2.2112 1.4749 1.4749 1.4507 1.4507 1.0164 1.0164 0.8748 0.8748 0.9272 0.9272 0.7125 0.7125 0.5674 0.5674 0.5618 0.5618 0.5432 0.0644 0.4369 0.4208 0.3592 0.3592 0.3471 0.1556 0.1643 0.1640 0.1898 0.1967 0.2087 0.2973 0.2810 0.2810 0.2904 0.2661 0.2567 0.2567 0.2355 0.2355 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.71713151 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403027.14465934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61946427 PAW double counting = 60996.98149047 -59375.58363228 entropy T*S EENTRO = 0.00033045 eigenvalues EBANDS = -2639.77729674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.96985101 eV energy without entropy = -412.97018145 energy(sigma->0) = -412.96996115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.5171943E-01 (-0.8051462E-04) number of electron 674.0000014 magnetization -0.2379669 augmentation part 200.0959833 magnetization -0.1317671 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.353753 electrons x Angstroem Tr[quadrupol] -14400.674125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003661 eV added-field ion interaction 16.729923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93976E-01 rms(broyden)= 0.93976E-01 rms(prec ) = 0.12969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 21.6455 3.3122 1.9632 1.9632 2.1385 1.7916 1.2710 1.2710 1.1041 0.7032 0.7032 0.8725 0.8725 0.7832 0.7832 0.6030 0.6030 0.5733 0.5733 0.0436 0.5111 0.4472 0.3938 0.3452 0.3452 0.1525 0.1643 0.1639 0.1902 0.2131 0.2131 0.2703 0.2703 0.2928 0.2825 0.2825 0.2452 0.2452 0.2297 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.37853263 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403020.73992693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.55283312 PAW double counting = 60994.44813082 -59373.01456917 entropy T*S EENTRO = 0.00023198 eigenvalues EBANDS = -2646.86412355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.02157044 eV energy without entropy = -413.02180242 energy(sigma->0) = -413.02164776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10391 total energy-change (2. order) :-0.2108126E-01 (-0.3602732E-04) number of electron 674.0000014 magnetization -0.0077406 augmentation part 200.0948507 magnetization 0.1001660 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.344921 electrons x Angstroem Tr[quadrupol] -14400.560622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003480 eV added-field ion interaction 14.254018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86492E-01 rms(broyden)= 0.86491E-01 rms(prec ) = 0.11691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 21.6278 3.9886 2.1997 1.8661 1.8661 1.7821 1.2785 1.2785 1.1957 0.9969 0.9969 0.7249 0.7249 0.7747 0.7747 0.6942 0.6942 0.5955 0.5955 0.4845 0.4845 0.0600 0.4016 0.3889 0.3403 0.3403 0.1534 0.1642 0.1639 0.1902 0.2546 0.2546 0.2887 0.2887 0.2875 0.2129 0.2346 0.2346 0.2535 0.2381 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.90280816 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403020.55957079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.52703458 PAW double counting = 60997.74854486 -59376.34098926 entropy T*S EENTRO = 0.00024052 eigenvalues EBANDS = -2644.53804043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04265170 eV energy without entropy = -413.04289222 energy(sigma->0) = -413.04273187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12388 total energy-change (2. order) :-0.6414581E-01 (-0.1574603E-03) number of electron 674.0000014 magnetization 0.0418630 augmentation part 200.0892461 magnetization 0.0757606 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.356760 electrons x Angstroem Tr[quadrupol] -14399.661638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003723 eV added-field ion interaction 9.421098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51438E-01 rms(broyden)= 0.51436E-01 rms(prec ) = 0.67474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 22.4475 4.1787 2.3587 1.8749 1.8749 1.6149 1.6149 1.3178 1.3178 1.3831 0.8115 0.8115 0.8718 0.8718 0.8359 0.6349 0.6349 0.6183 0.6183 0.5126 0.4863 0.4863 0.0726 0.4305 0.3348 0.3348 0.3319 0.1548 0.2563 0.2563 0.1639 0.1639 0.1901 0.2838 0.2838 0.2858 0.2108 0.2428 0.2428 0.2530 0.2356 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.06964543 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403011.83060034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.44181086 PAW double counting = 60999.70848429 -59378.29955331 entropy T*S EENTRO = -0.00010260 eigenvalues EBANDS = -2648.41380250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10679750 eV energy without entropy = -413.10669490 energy(sigma->0) = -413.10676330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12405 total energy-change (2. order) :-0.9362887E-01 (-0.1631558E-03) number of electron 674.0000014 magnetization 0.0822237 augmentation part 200.0865410 magnetization 0.0763615 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.352752 electrons x Angstroem Tr[quadrupol] -14399.810470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003640 eV added-field ion interaction 24.049924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22132E-01 rms(broyden)= 0.22127E-01 rms(prec ) = 0.24019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 22.6685 4.2942 2.5022 1.9388 1.9388 1.8509 1.8509 1.3256 1.3256 1.3117 0.7973 0.7973 0.9107 0.8857 0.8857 0.6221 0.6221 0.6191 0.6191 0.5523 0.5523 0.4578 0.4578 0.0727 0.3632 0.3345 0.3345 0.3213 0.1545 0.2603 0.2603 0.1640 0.1640 0.1902 0.2840 0.2840 0.2861 0.2104 0.2525 0.2407 0.2407 0.2357 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.69855498 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403003.61639355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.33494534 PAW double counting = 61001.99239570 -59380.58653156 entropy T*S EENTRO = -0.00025217 eigenvalues EBANDS = -2671.24046577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20042637 eV energy without entropy = -413.20017419 energy(sigma->0) = -413.20034231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.3447455E-01 (-0.4037638E-04) number of electron 674.0000014 magnetization 0.1347018 augmentation part 200.0846177 magnetization 0.1096359 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.348070 electrons x Angstroem Tr[quadrupol] -14399.888965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003544 eV added-field ion interaction 28.923213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14927E-01 rms(broyden)= 0.14925E-01 rms(prec ) = 0.15547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 22.4945 5.2223 2.7272 1.9295 1.9295 2.0491 2.0491 1.2832 1.2832 1.2610 1.1880 0.7889 0.7889 0.9051 0.9051 0.6707 0.6707 0.6023 0.6023 0.6212 0.6212 0.5168 0.5168 0.0672 0.4042 0.3590 0.1540 0.1641 0.1639 0.3258 0.3258 0.3259 0.1902 0.2433 0.2433 0.2879 0.2852 0.2852 0.2137 0.2488 0.2488 0.2537 0.2351 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.57193929 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403001.71091477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.30273548 PAW double counting = 61002.43441830 -59381.02815156 entropy T*S EENTRO = -0.00026141 eigenvalues EBANDS = -2678.02198691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.23490092 eV energy without entropy = -413.23463951 energy(sigma->0) = -413.23481378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.1796775E-01 (-0.3315002E-04) number of electron 674.0000014 magnetization 0.0392742 augmentation part 200.0826361 magnetization 0.0021258 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.345407 electrons x Angstroem Tr[quadrupol] -14399.927852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003490 eV added-field ion interaction 30.763098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12777E-01 rms(broyden)= 0.12776E-01 rms(prec ) = 0.14493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 21.1529 5.6688 2.8484 1.9799 1.4982 1.4982 1.0295 1.0295 1.4235 1.4235 1.1109 1.1109 0.8701 0.8701 0.7392 0.7392 0.6179 0.6179 0.0519 0.5007 0.5007 0.4773 0.3844 0.1540 0.1639 0.1638 0.1935 0.3583 0.3031 0.3031 0.2170 0.2307 0.2340 0.2495 0.2562 0.3213 0.2883 0.2883 0.3100 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.41187889 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403001.85262528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29476133 PAW double counting = 61001.76993918 -59380.36321261 entropy T*S EENTRO = -0.00023173 eigenvalues EBANDS = -2679.73069912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25286867 eV energy without entropy = -413.25263694 energy(sigma->0) = -413.25279143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.1630084E-01 (-0.3428052E-04) number of electron 674.0000014 magnetization -0.0105891 augmentation part 200.0845342 magnetization -0.0254059 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.345160 electrons x Angstroem Tr[quadrupol] -14399.872526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003485 eV added-field ion interaction 30.741056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13225E-01 rms(broyden)= 0.13224E-01 rms(prec ) = 0.17032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 21.1518 6.9432 2.8432 1.9258 1.5162 1.5162 1.0385 1.0385 1.3552 1.3552 1.3292 1.3292 0.9067 0.9067 0.7475 0.7475 0.6917 0.6094 0.6094 0.0499 0.4672 0.4672 0.4263 0.3924 0.1538 0.1638 0.1638 0.1935 0.3338 0.3338 0.3097 0.3097 0.2177 0.2287 0.2340 0.2481 0.2563 0.2953 0.2953 0.2914 0.2829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.38984164 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403001.78328095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.28876367 PAW double counting = 61000.23636749 -59378.83939700 entropy T*S EENTRO = -0.00012971 eigenvalues EBANDS = -2679.77865531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26916951 eV energy without entropy = -413.26903980 energy(sigma->0) = -413.26912628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11845 total energy-change (2. order) :-0.1808150E-01 (-0.5220502E-04) number of electron 674.0000014 magnetization 0.0323754 augmentation part 200.0857142 magnetization 0.0302608 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.342728 electrons x Angstroem Tr[quadrupol] -14399.746565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003436 eV added-field ion interaction 29.501858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94534E-02 rms(broyden)= 0.94528E-02 rms(prec ) = 0.10423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 20.9785 8.0232 2.7389 1.5217 1.5217 1.6560 1.6560 1.6412 1.6412 1.0378 1.0378 0.9848 0.9848 0.9734 0.8018 0.7502 0.7502 0.6039 0.6039 0.0499 0.5007 0.5007 0.4563 0.3949 0.1538 0.1638 0.1638 0.1926 0.3647 0.2160 0.3300 0.2971 0.2971 0.2289 0.2349 0.2491 0.2551 0.3070 0.3070 0.2735 0.2903 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.15069239 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403001.23202880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.27541316 PAW double counting = 60999.73297357 -59378.34855850 entropy T*S EENTRO = -0.00009191 eigenvalues EBANDS = -2679.08297158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28725101 eV energy without entropy = -413.28715910 energy(sigma->0) = -413.28722037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11491 total energy-change (2. order) :-0.1417387E-01 (-0.3383079E-04) number of electron 674.0000014 magnetization 0.0724193 augmentation part 200.0855672 magnetization 0.0598398 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.341339 electrons x Angstroem Tr[quadrupol] -14399.595022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003409 eV added-field ion interaction 27.345495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72185E-02 rms(broyden)= 0.72179E-02 rms(prec ) = 0.84092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 21.0075 8.4844 2.6177 2.2365 2.2365 1.5205 1.5205 1.0320 1.0320 1.4289 1.3758 1.0719 1.0719 0.8449 0.8449 0.7599 0.7599 0.0475 0.6123 0.6123 0.5682 0.5065 0.5065 0.1537 0.4017 0.3906 0.1638 0.1638 0.1925 0.3112 0.3112 0.3347 0.3347 0.2170 0.2290 0.2320 0.2437 0.2516 0.2558 0.3006 0.3006 0.2846 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.99435714 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403000.84526747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.26182494 PAW double counting = 61000.11593720 -59378.73872406 entropy T*S EENTRO = -0.00012949 eigenvalues EBANDS = -2677.30674380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30142488 eV energy without entropy = -413.30129539 energy(sigma->0) = -413.30138172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10299 total energy-change (2. order) :-0.1079247E-01 (-0.1583653E-04) number of electron 674.0000014 magnetization 0.0942125 augmentation part 200.0851968 magnetization 0.0722252 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.338992 electrons x Angstroem Tr[quadrupol] -14399.564527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003362 eV added-field ion interaction 26.146075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71729E-02 rms(broyden)= 0.71727E-02 rms(prec ) = 0.82235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 20.9771 9.3875 2.5447 2.3564 2.3564 1.4915 1.4915 1.0409 1.0409 1.4583 1.1070 1.1070 1.2331 0.9891 0.9891 0.7453 0.7453 0.7211 0.6007 0.6007 0.5259 0.5259 0.0493 0.4388 0.3974 0.3865 0.1544 0.1638 0.1638 0.1927 0.2912 0.2912 0.3203 0.3159 0.3028 0.2912 0.2912 0.2870 0.2554 0.2472 0.2272 0.2272 0.2305 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.79498358 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403001.59901861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.25369329 PAW double counting = 61000.06592349 -59378.69044923 entropy T*S EENTRO = -0.00018538 eigenvalues EBANDS = -2675.35448516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31221735 eV energy without entropy = -413.31203197 energy(sigma->0) = -413.31215556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) :-0.9400902E-02 (-0.1472520E-04) number of electron 674.0000014 magnetization 0.0501395 augmentation part 200.0838782 magnetization 0.0217080 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.337099 electrons x Angstroem Tr[quadrupol] -14399.547805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003324 eV added-field ion interaction 24.994248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58869E-02 rms(broyden)= 0.58866E-02 rms(prec ) = 0.60156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0424 10.3025 2.4396 2.4396 2.8482 2.6064 2.6064 1.5728 1.2686 1.2686 0.9009 0.9009 1.2457 1.2221 0.7886 0.7886 0.8401 0.0489 0.6081 0.6081 0.5542 0.5023 0.5023 0.4190 0.1547 0.1638 0.1642 0.3783 0.3413 0.2977 0.2977 0.3212 0.2114 0.2277 0.2360 0.2360 0.2418 0.3020 0.2922 0.2782 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.64319474 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403002.44385681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.24636446 PAW double counting = 61000.17798786 -59378.79697948 entropy T*S EENTRO = -0.00019174 eigenvalues EBANDS = -2673.36545794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32161825 eV energy without entropy = -413.32142651 energy(sigma->0) = -413.32155434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9463 total energy-change (2. order) :-0.1096866E-01 (-0.1233367E-04) number of electron 674.0000014 magnetization 0.0536907 augmentation part 200.0840335 magnetization 0.0358148 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.334035 electrons x Angstroem Tr[quadrupol] -14399.515363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003264 eV added-field ion interaction 22.773794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51618E-02 rms(broyden)= 0.51616E-02 rms(prec ) = 0.59899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 10.4733 2.8137 2.8137 2.8687 2.3717 2.3717 2.1771 1.2718 1.2718 1.3398 0.8956 0.8956 1.2165 0.7859 0.7859 0.8270 0.5587 0.5587 0.6189 0.6189 0.0487 0.5543 0.4125 0.4125 0.1546 0.1643 0.1638 0.3617 0.2012 0.2981 0.2981 0.3212 0.3212 0.2279 0.2345 0.2374 0.2455 0.2580 0.2771 0.2958 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.42280043 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403003.77476031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.23931572 PAW double counting = 60999.74956797 -59378.36386493 entropy T*S EENTRO = -0.00018039 eigenvalues EBANDS = -2669.82278606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33258691 eV energy without entropy = -413.33240653 energy(sigma->0) = -413.33252678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) :-0.1033295E-01 (-0.1498187E-04) number of electron 674.0000014 magnetization 0.0393717 augmentation part 200.0832793 magnetization 0.0225508 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.329313 electrons x Angstroem Tr[quadrupol] -14399.475645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003173 eV added-field ion interaction 20.486829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40584E-02 rms(broyden)= 0.40581E-02 rms(prec ) = 0.42453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 10.3692 3.7145 2.4138 2.4138 2.8826 2.4822 2.4822 1.3879 1.2689 1.2689 1.2196 0.9122 0.9122 0.7932 0.7932 0.7801 0.7801 0.6617 0.0465 0.5610 0.5610 0.5307 0.4317 0.4317 0.1551 0.1644 0.1638 0.3822 0.3115 0.3115 0.3483 0.1914 0.3302 0.3023 0.2949 0.2949 0.2755 0.2179 0.2314 0.2376 0.2466 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.13592715 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403005.12311807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.23233826 PAW double counting = 60999.63832483 -59378.24903278 entropy T*S EENTRO = -0.00017382 eigenvalues EBANDS = -2666.19450610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.34291986 eV energy without entropy = -413.34274604 energy(sigma->0) = -413.34286192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8149 total energy-change (2. order) :-0.3767778E-02 (-0.4462308E-05) number of electron 674.0000014 magnetization 0.0223032 augmentation part 200.0837406 magnetization 0.0096802 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.326594 electrons x Angstroem Tr[quadrupol] -14399.429855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003120 eV added-field ion interaction 18.368760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38342E-02 rms(broyden)= 0.38340E-02 rms(prec ) = 0.44932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 10.5164 4.2911 2.5363 2.5363 2.8783 2.3364 2.3364 1.4782 1.2682 1.2682 0.9095 0.9095 1.2181 0.9615 0.8655 0.7911 0.7911 0.6598 0.5785 0.5785 0.0465 0.5310 0.4319 0.4319 0.4274 0.1550 0.1646 0.1638 0.1832 0.3604 0.3388 0.3388 0.3147 0.3147 0.2158 0.3032 0.2950 0.2950 0.2755 0.2307 0.2371 0.2455 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.01791060 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.07084052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.23045027 PAW double counting = 60999.40505003 -59378.01728625 entropy T*S EENTRO = -0.00017490 eigenvalues EBANDS = -2663.12911754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.34668764 eV energy without entropy = -413.34651274 energy(sigma->0) = -413.34662934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7756 total energy-change (2. order) :-0.2119182E-02 (-0.3303200E-05) number of electron 674.0000014 magnetization 0.0084792 augmentation part 200.0841117 magnetization -0.0001809 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.325725 electrons x Angstroem Tr[quadrupol] -14398.965557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003104 eV added-field ion interaction 8.601537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50337E-02 rms(broyden)= 0.50335E-02 rms(prec ) = 0.69201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 11.3065 4.5139 2.5847 2.5847 2.8784 2.2801 2.0811 2.0811 1.2450 1.2450 0.8998 0.8998 1.2474 1.1752 0.7907 0.7907 0.8165 0.7168 0.0445 0.6283 0.6283 0.4911 0.4911 0.5382 0.4117 0.4002 0.1543 0.1644 0.1638 0.1776 0.3563 0.3563 0.2113 0.3100 0.3100 0.2878 0.2878 0.2953 0.2953 0.2756 0.2310 0.2487 0.2418 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.25070441 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.45830697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22793116 PAW double counting = 60999.09767390 -59377.71061767 entropy T*S EENTRO = -0.00016246 eigenvalues EBANDS = -2652.97334986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.34880682 eV energy without entropy = -413.34864436 energy(sigma->0) = -413.34875267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7495 total energy-change (2. order) :-0.1480688E-02 (-0.2833007E-05) number of electron 674.0000014 magnetization -0.0180475 augmentation part 200.0842917 magnetization -0.0231663 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.324163 electrons x Angstroem Tr[quadrupol] -14398.975164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003074 eV added-field ion interaction 8.560306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40466E-02 rms(broyden)= 0.40464E-02 rms(prec ) = 0.55752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 11.0416 4.9214 3.7955 2.5650 2.2047 1.6304 1.6304 1.1671 1.1671 1.3582 1.3582 0.9942 0.7570 0.7570 0.7942 0.6652 0.6652 0.0435 0.5867 0.4508 0.4508 0.5238 0.4897 0.3882 0.1549 0.1638 0.1746 0.3626 0.3305 0.3270 0.2362 0.2362 0.2261 0.2322 0.2411 0.2556 0.2722 0.2847 0.3019 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20950317 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.53190277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22546707 PAW double counting = 60998.83932918 -59377.45366364 entropy T*S EENTRO = -0.00014932 eigenvalues EBANDS = -2652.85619186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35028751 eV energy without entropy = -413.35013819 energy(sigma->0) = -413.35023774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7347 total energy-change (2. order) :-0.5616064E-03 (-0.2020793E-05) number of electron 674.0000014 magnetization -0.0171075 augmentation part 200.0847079 magnetization -0.0156313 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.323079 electrons x Angstroem Tr[quadrupol] -14398.984639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003054 eV added-field ion interaction 8.531676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34364E-02 rms(broyden)= 0.34362E-02 rms(prec ) = 0.46501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 11.2307 5.0443 3.7600 2.6046 2.4566 1.7121 1.7121 1.2340 1.2340 1.2621 1.2621 0.9937 0.7149 0.7149 0.7725 0.7725 0.7846 0.0437 0.4437 0.4437 0.6144 0.5198 0.5198 0.4614 0.3640 0.3640 0.1550 0.1638 0.1701 0.1930 0.3274 0.2236 0.2476 0.2476 0.2576 0.2383 0.2419 0.3090 0.2862 0.2995 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.18089352 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.59550490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22444223 PAW double counting = 60998.61219612 -59377.22787174 entropy T*S EENTRO = -0.00014775 eigenvalues EBANDS = -2652.76217725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35084912 eV energy without entropy = -413.35070137 energy(sigma->0) = -413.35079987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6158 total energy-change (2. order) :-0.1616814E-03 (-0.6681144E-06) number of electron 674.0000014 magnetization -0.0041685 augmentation part 200.0846547 magnetization -0.0026604 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.322620 electrons x Angstroem Tr[quadrupol] -14398.988310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003045 eV added-field ion interaction 8.519541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30178E-02 rms(broyden)= 0.30176E-02 rms(prec ) = 0.40918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1206 11.4009 5.0914 3.9256 2.7233 2.3134 1.8370 1.8370 1.3482 1.3482 1.1995 1.1995 1.0022 0.9453 0.9453 0.7426 0.7426 0.7377 0.0438 0.6167 0.4585 0.4585 0.5267 0.5267 0.4715 0.3782 0.3658 0.1549 0.1666 0.1638 0.1815 0.3269 0.2180 0.2526 0.2526 0.3099 0.2842 0.2992 0.2927 0.2554 0.2442 0.2386 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.16876704 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.61862678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22390792 PAW double counting = 60998.59499579 -59377.21083204 entropy T*S EENTRO = -0.00014835 eigenvalues EBANDS = -2652.72639504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35101080 eV energy without entropy = -413.35086245 energy(sigma->0) = -413.35096135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6378 total energy-change (2. order) :-0.2611656E-03 (-0.5687626E-06) number of electron 674.0000014 magnetization 0.0021648 augmentation part 200.0844186 magnetization 0.0011184 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.322268 electrons x Angstroem Tr[quadrupol] -14398.940220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003038 eV added-field ion interaction 7.548719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21419E-02 rms(broyden)= 0.21415E-02 rms(prec ) = 0.29383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 11.3876 5.5498 4.3814 2.7325 2.0885 1.9964 1.9964 1.3192 1.3192 1.2237 1.2237 1.0493 1.0493 0.9869 0.7691 0.7691 0.7598 0.0435 0.6156 0.4488 0.4488 0.5376 0.5191 0.5191 0.4501 0.3552 0.3445 0.3445 0.1549 0.1638 0.1666 0.1765 0.2064 0.3135 0.3000 0.2938 0.2867 0.2245 0.2596 0.2488 0.2488 0.2395 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.19795204 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.62383363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22345913 PAW double counting = 60998.71064678 -59377.32683571 entropy T*S EENTRO = -0.00014919 eigenvalues EBANDS = -2651.74983204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35127196 eV energy without entropy = -413.35112278 energy(sigma->0) = -413.35122224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4310 total energy-change (2. order) :-0.3426559E-03 (-0.2687822E-06) number of electron 674.0000014 magnetization 0.0057213 augmentation part 200.0843133 magnetization 0.0035585 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.322066 electrons x Angstroem Tr[quadrupol] -14398.898084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003034 eV added-field ion interaction 6.583072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19727E-02 rms(broyden)= 0.19723E-02 rms(prec ) = 0.27124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 11.3305 5.9452 4.7451 2.7294 2.1750 2.1750 1.9561 1.2268 1.2268 1.2817 1.2817 1.1825 1.0776 0.9745 0.7759 0.7759 0.7555 0.0437 0.6091 0.6091 0.4505 0.4505 0.5122 0.5122 0.5027 0.3827 0.3580 0.3554 0.1548 0.1733 0.1666 0.1638 0.1878 0.3170 0.3016 0.3016 0.2959 0.2781 0.2262 0.2464 0.2464 0.2551 0.2400 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23230803 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.71406178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22326273 PAW double counting = 60998.80395039 -59377.42010552 entropy T*S EENTRO = -0.00015269 eigenvalues EBANDS = -2650.69413644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35161462 eV energy without entropy = -413.35146193 energy(sigma->0) = -413.35156373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4231 total energy-change (2. order) :-0.2571829E-03 (-0.2411029E-06) number of electron 674.0000014 magnetization -0.0075694 augmentation part 200.0842670 magnetization -0.0101914 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.322014 electrons x Angstroem Tr[quadrupol] -14398.853854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003034 eV added-field ion interaction 5.621250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17915E-02 rms(broyden)= 0.17911E-02 rms(prec ) = 0.24807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 8.8080 3.9463 3.2046 2.1516 2.1516 1.7925 1.2450 1.2450 1.1377 1.1377 1.1098 0.9461 0.7822 0.7822 0.8076 0.7215 0.6339 0.5920 0.5765 0.5765 0.0794 0.4272 0.3850 0.3850 0.3553 0.1596 0.1893 0.1781 0.1658 0.1638 0.3178 0.3178 0.2258 0.3007 0.2827 0.2827 0.2775 0.2559 0.2395 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.27048704 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.74763852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22295771 PAW double counting = 60998.86267313 -59377.47861380 entropy T*S EENTRO = -0.00015412 eigenvalues EBANDS = -2649.69890390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35187180 eV energy without entropy = -413.35171768 energy(sigma->0) = -413.35182043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6780 total energy-change (2. order) : 0.8556619E-03 (-0.8210813E-06) number of electron 674.0000014 magnetization -0.0070123 augmentation part 200.0843231 magnetization -0.0073362 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.321779 electrons x Angstroem Tr[quadrupol] -14398.931881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003029 eV added-field ion interaction 7.537280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44350E-03 rms(broyden)= 0.44157E-03 rms(prec ) = 0.48529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 8.8033 4.3239 3.1306 2.3301 2.3301 1.9053 1.5734 1.0659 1.0659 1.0982 1.0982 0.7940 0.7940 0.9064 0.8496 0.7525 0.7172 0.6032 0.5827 0.5649 0.0805 0.4306 0.3924 0.3856 0.3856 0.1602 0.1634 0.1657 0.1784 0.1869 0.3546 0.3203 0.2247 0.3101 0.3005 0.2847 0.2813 0.2676 0.2524 0.2379 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.18652193 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.33565070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22216245 PAW double counting = 60998.81853933 -59377.43441547 entropy T*S EENTRO = -0.00015992 eigenvalues EBANDS = -2652.02533443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35101614 eV energy without entropy = -413.35085622 energy(sigma->0) = -413.35096283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4263 total energy-change (2. order) :-0.4015856E-03 (-0.1621428E-06) number of electron 674.0000014 magnetization -0.0054205 augmentation part 200.0843377 magnetization -0.0053976 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.322288 electrons x Angstroem Tr[quadrupol] -14399.478352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003039 eV added-field ion interaction 18.126595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76809E-03 rms(broyden)= 0.76715E-03 rms(prec ) = 0.11025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 8.8557 5.1895 2.8987 2.8987 2.0257 2.0257 1.6327 1.1889 1.1889 1.1046 1.1046 0.9110 0.9110 0.7636 0.7636 0.7927 0.7195 0.6022 0.5813 0.5390 0.5390 0.0808 0.4126 0.3930 0.3930 0.1608 0.1634 0.1658 0.1787 0.1854 0.3530 0.3301 0.3301 0.2262 0.2378 0.2519 0.2429 0.3004 0.3004 0.2855 0.2808 0.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.77582724 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.44439909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22170659 PAW double counting = 60998.83833174 -59377.45412157 entropy T*S EENTRO = -0.00015578 eigenvalues EBANDS = -2662.50592752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35141773 eV energy without entropy = -413.35126195 energy(sigma->0) = -413.35136580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3857 total energy-change (2. order) :-0.2910800E-03 (-0.1312415E-06) number of electron 674.0000014 magnetization -0.0058707 augmentation part 200.0843067 magnetization -0.0058476 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.322216 electrons x Angstroem Tr[quadrupol] -14399.629970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003037 eV added-field ion interaction 21.006671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30896E-03 rms(broyden)= 0.30660E-03 rms(prec ) = 0.38554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0468 9.0466 5.6009 3.3560 2.6941 2.6941 1.9155 1.6449 1.3310 1.1235 1.1235 1.0627 1.0627 0.8136 0.8136 0.8560 0.8184 0.7454 0.6273 0.6273 0.0753 0.5998 0.5802 0.4326 0.1600 0.1660 0.1636 0.1778 0.1858 0.3900 0.3900 0.3661 0.3661 0.3282 0.2228 0.3144 0.2371 0.2427 0.2513 0.2626 0.2686 0.2855 0.2899 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.65590453 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.48379480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22118583 PAW double counting = 60998.87101668 -59377.48667073 entropy T*S EENTRO = -0.00015868 eigenvalues EBANDS = -2665.34651229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35170881 eV energy without entropy = -413.35155013 energy(sigma->0) = -413.35165592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4236 total energy-change (2. order) :-0.3387738E-03 (-0.1639261E-06) number of electron 674.0000014 magnetization -0.0044378 augmentation part 200.0842702 magnetization -0.0040201 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.321707 electrons x Angstroem Tr[quadrupol] -14399.636574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003028 eV added-field ion interaction 20.973457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62515E-03 rms(broyden)= 0.62396E-03 rms(prec ) = 0.86666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0805 9.0337 6.9767 3.5705 2.6955 2.6163 1.8264 1.8264 1.6354 1.1110 1.1110 1.1424 1.1424 0.7846 0.7846 0.8883 0.8366 0.7970 0.0441 0.6422 0.6193 0.5914 0.5914 0.5654 0.4244 0.3867 0.3867 0.1589 0.1641 0.1665 0.1819 0.1819 0.3548 0.3548 0.3200 0.2185 0.3058 0.2996 0.2856 0.2786 0.2658 0.2360 0.2419 0.2484 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.62270016 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.58203860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22104324 PAW double counting = 60998.88314685 -59377.49882955 entropy T*S EENTRO = -0.00015995 eigenvalues EBANDS = -2665.21523039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35204758 eV energy without entropy = -413.35188763 energy(sigma->0) = -413.35199426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3178 total energy-change (2. order) :-0.1715801E-03 (-0.6282766E-07) number of electron 674.0000014 magnetization -0.0031315 augmentation part 200.0842744 magnetization -0.0027617 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.321424 electrons x Angstroem Tr[quadrupol] -14399.595479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003022 eV added-field ion interaction 19.996002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35541E-03 rms(broyden)= 0.35340E-03 rms(prec ) = 0.49533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 8.4915 6.4843 3.0283 2.2213 2.2213 1.8870 1.6275 1.5910 1.0993 1.0993 1.0616 0.9111 0.8363 0.8363 0.7862 0.0528 0.6400 0.6071 0.5745 0.5745 0.5159 0.4598 0.3863 0.3863 0.1639 0.1677 0.1761 0.3650 0.3516 0.1955 0.3280 0.3106 0.2993 0.2732 0.2316 0.2375 0.2662 0.2553 0.2553 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.64524997 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.67689215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22095611 PAW double counting = 60998.87431335 -59377.49006130 entropy T*S EENTRO = -0.00015888 eigenvalues EBANDS = -2664.14294692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35221916 eV energy without entropy = -413.35206028 energy(sigma->0) = -413.35216620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) :-0.8006763E-04 (-0.6408638E-07) number of electron 674.0000014 magnetization -0.0020585 augmentation part 200.0842361 magnetization -0.0017928 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.320386 electrons x Angstroem Tr[quadrupol] -14398.822677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003003 eV added-field ion interaction 4.636931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86603E-03 rms(broyden)= 0.86518E-03 rms(prec ) = 0.12783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 8.4804 6.7609 3.0420 2.3770 2.2983 1.9127 1.6375 1.6375 1.1195 1.1195 1.1006 0.8997 0.8122 0.8122 0.7992 0.6521 0.6521 0.6597 0.0447 0.5621 0.5426 0.4595 0.1638 0.1676 0.1761 0.1955 0.3859 0.3859 0.3745 0.3569 0.3465 0.3249 0.3066 0.2931 0.2324 0.2360 0.2731 0.2663 0.2558 0.2558 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28619863 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.72200209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22097873 PAW double counting = 60998.86983990 -59377.48554442 entropy T*S EENTRO = -0.00015927 eigenvalues EBANDS = -2648.73893136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35229923 eV energy without entropy = -413.35213995 energy(sigma->0) = -413.35224614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2711 total energy-change (2. order) :-0.3434132E-04 (-0.2043552E-07) number of electron 674.0000014 magnetization -0.0013162 augmentation part 200.0842346 magnetization -0.0011705 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.320100 electrons x Angstroem Tr[quadrupol] -14398.436524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002998 eV added-field ion interaction -3.007649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73983E-03 rms(broyden)= 0.73886E-03 rms(prec ) = 0.10982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 8.5518 7.0848 3.3299 2.9495 2.2335 1.9124 1.6365 1.6365 1.1738 1.1738 1.1701 0.9190 0.9190 0.8145 0.8145 0.0463 0.7212 0.6414 0.6414 0.6188 0.5418 0.4715 0.4243 0.1639 0.1676 0.1744 0.3869 0.3869 0.1948 0.3603 0.3508 0.3309 0.3068 0.2962 0.2308 0.2336 0.2784 0.2724 0.2487 0.2487 0.2604 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64162468 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.74340473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22101384 PAW double counting = 60998.86648679 -59377.48218861 entropy T*S EENTRO = -0.00015864 eigenvalues EBANDS = -2641.07302755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35233357 eV energy without entropy = -413.35217493 energy(sigma->0) = -413.35228069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.2604000E-04 (-0.1725346E-07) number of electron 674.0000014 magnetization -0.0002899 augmentation part 200.0842568 magnetization -0.0002043 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 0.320175 electrons x Angstroem Tr[quadrupol] -14398.243821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002999 eV added-field ion interaction -6.829461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26753E-03 rms(broyden)= 0.26482E-03 rms(prec ) = 0.38422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 8.8111 7.2694 4.0808 3.0042 2.2305 1.9062 1.6396 1.6396 1.2734 1.1860 1.1860 1.0673 0.9171 0.8354 0.8354 0.7390 0.0249 0.6452 0.6452 0.6209 0.5466 0.5328 0.4555 0.1638 0.1682 0.1785 0.1742 0.1962 0.3924 0.3924 0.3598 0.3527 0.3527 0.3318 0.3062 0.2967 0.2302 0.2734 0.2697 0.2420 0.2461 0.2562 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.81981117 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.76282149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22110421 PAW double counting = 60998.85516609 -59377.47086308 entropy T*S EENTRO = -0.00015760 eigenvalues EBANDS = -2637.23191956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35235961 eV energy without entropy = -413.35220201 energy(sigma->0) = -413.35230708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2956 total energy-change (2. order) :-0.3141372E-04 (-0.3399580E-07) number of electron 674.0000014 magnetization -0.0001202 augmentation part 200.0842741 magnetization -0.0001707 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 0.320372 electrons x Angstroem Tr[quadrupol] -14398.146353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003003 eV added-field ion interaction -8.745409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87980E-04 rms(broyden)= 0.79372E-04 rms(prec ) = 0.10224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 8.8779 7.3460 4.2902 3.0346 2.2816 1.9015 1.6446 1.6446 1.3690 1.2167 1.2167 1.0847 0.9294 0.8436 0.8436 0.0217 0.7420 0.6716 0.6343 0.6343 0.6029 0.5328 0.5042 0.4498 0.3920 0.1639 0.1681 0.1729 0.1822 0.1914 0.3750 0.3567 0.3516 0.3392 0.3184 0.3062 0.2970 0.2252 0.2732 0.2663 0.2528 0.2528 0.2430 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.90385899 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.74941439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22105131 PAW double counting = 60998.85717281 -59377.47290321 entropy T*S EENTRO = -0.00015663 eigenvalues EBANDS = -2635.32932057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35239102 eV energy without entropy = -413.35223439 energy(sigma->0) = -413.35233881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.1231712E-04 (-0.2041994E-07) number of electron 674.0000014 magnetization -0.0002642 augmentation part 200.0842834 magnetization -0.0003238 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 0.320510 electrons x Angstroem Tr[quadrupol] -14398.145598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003005 eV added-field ion interaction -8.749167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12872E-03 rms(broyden)= 0.12305E-03 rms(prec ) = 0.17935E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 8.6034 6.3172 4.2370 2.6074 2.1598 1.9395 1.5921 1.5921 1.3500 1.1735 1.1735 0.9500 0.9500 0.0010 0.7615 0.7615 0.6708 0.6708 0.5568 0.5568 0.5339 0.5029 0.4217 0.3888 0.3856 0.1719 0.1750 0.1791 0.1975 0.1939 0.3451 0.2271 0.3208 0.3130 0.3012 0.3012 0.2723 0.2455 0.2590 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.90009865 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.72952483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22097759 PAW double counting = 60998.85676075 -59377.47248627 entropy T*S EENTRO = -0.00015711 eigenvalues EBANDS = -2635.34539278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35240334 eV energy without entropy = -413.35224623 energy(sigma->0) = -413.35235097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2461 total energy-change (2. order) :-0.6099253E-05 (-0.1075679E-07) number of electron 674.0000014 magnetization -0.0002642 augmentation part 200.0842834 magnetization -0.0003238 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 0.320568 electrons x Angstroem Tr[quadrupol] -14398.144757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003006 eV added-field ion interaction -8.750762 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89850283 Ewald energy TEWEN = 353207.26668735 -Hartree energ DENC = -403006.70605265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22088069 PAW double counting = 60998.85474410 -59377.47042176 entropy T*S EENTRO = -0.00015750 eigenvalues EBANDS = -2635.36722581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35240944 eV energy without entropy = -413.35225194 energy(sigma->0) = -413.35235694 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0563 2 -74.0522 3 -74.0582 4 -74.0495 5 -74.0516 6 -74.0408 7 -74.0530 8 -74.0496 9 -74.0486 10 -74.0518 11 -74.0573 12 -74.0538 13 -74.0479 14 -74.0526 15 -74.0521 16 -74.0455 17 -74.5748 18 -74.5641 19 -74.5694 20 -74.5549 21 -74.5653 22 -74.5584 23 -74.5576 24 -74.5639 25 -74.5667 26 -74.5646 27 -74.5555 28 -74.5570 29 -74.5804 30 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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) -37.79308 E6 (eV) : -19.9889 E8 (eV) : -17.8042 % E8 : 47.11 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 388896.66267387938.14676************ -450.25219 21.93503 167.36020 Hartree398984.10889398232.14480************ -276.60783 10.32090 160.96477 E(xc) -2989.02053 -2989.87014 -3008.26748 -0.73707 0.02809 -0.08059 Local ************************805660.59641 706.53959 -22.18249 -327.34369 n-local 310.02426 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0.275E+03 -.981E+00 0.200E+01 0.342E+00 -.139E-04 0.380E-04 -.445E-04 -.448E+02 -.632E+02 -.262E+03 0.468E+02 0.658E+02 0.260E+03 -.251E+01 -.380E+01 0.292E+01 -.215E-04 -.191E-04 -.459E-04 -.345E+02 0.259E+02 -.313E+03 0.413E+02 -.280E+02 0.315E+03 -.710E+01 0.201E+01 -.221E+01 0.151E-04 0.167E-04 -.620E-04 0.250E+02 -.919E+02 -.325E+03 -.257E+02 0.100E+03 0.327E+03 0.298E+00 -.799E+01 -.206E+01 0.265E-04 -.248E-04 -.788E-04 -.250E+02 -.968E+01 -.163E+04 0.554E+01 0.397E+01 0.163E+04 0.211E+02 0.253E+01 -.840E+01 -.284E-04 0.345E-04 -.265E-03 0.175E+03 0.275E+02 -.184E+04 -.206E+03 -.541E+02 0.182E+04 0.312E+02 0.263E+02 0.117E+02 0.171E-03 0.630E-04 -.413E-03 -.292E+03 0.866E+02 -.159E+04 0.323E+03 -.955E+02 0.159E+04 -.335E+02 0.106E+02 0.512E+01 -.271E-03 0.122E-03 -.422E-03 0.181E+03 -.193E+03 -.163E+04 -.210E+03 0.217E+03 0.163E+04 0.315E+02 -.244E+02 -.320E+01 0.192E-03 -.188E-03 -.495E-03 -.683E+01 0.127E+03 -.169E+04 0.494E+00 -.141E+03 0.170E+04 0.727E+01 0.129E+02 -.106E+02 -.344E-04 0.114E-03 -.437E-03 ----------------------------------------------------------------------------------------------- -.476E+02 -.208E+02 0.470E+01 0.369E-12 -.455E-12 -.202E-10 0.476E+02 0.208E+02 -.471E+01 0.263E-04 0.144E-03 0.127E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02531 6.37462 0.02767 -0.006543 0.008021 -0.106924 9.63942 8.77444 0.02676 -0.001203 -0.003810 -0.122660 8.25399 6.37438 0.02816 0.003031 0.006580 -0.097396 6.86817 8.77514 0.02632 0.000761 0.004438 -0.117667 12.41104 3.97346 0.02786 0.001421 -0.004538 -0.095988 11.02532 1.57350 0.02679 0.001919 0.002375 -0.105782 9.63974 3.97382 0.02667 -0.000158 0.002597 -0.117126 2.70986 1.57344 0.02750 -0.003346 0.011592 -0.103032 15.18303 8.77523 0.02777 -0.000729 0.006171 -0.099858 13.79692 6.37465 0.02766 -0.005773 0.005868 -0.102007 12.41112 8.77464 0.02721 -0.004373 0.001296 -0.111520 5.48201 6.37445 0.02799 0.002913 0.004050 -0.094564 8.25409 1.57309 0.02708 0.001327 -0.002069 -0.108480 6.86827 3.97378 0.02808 0.002352 0.000946 -0.092691 5.48223 1.57329 0.02794 -0.001516 -0.000988 -0.096550 4.09613 3.97378 0.02729 -0.002044 -0.000389 -0.105766 12.41115 7.17329 2.30829 -0.003551 -0.013748 0.052239 11.02589 4.77367 2.30771 0.010503 -0.009789 0.041836 9.63973 7.17404 2.30981 -0.000037 -0.003917 0.074338 13.79963 4.77345 2.31143 0.019441 -0.014608 0.081509 11.02470 9.57404 2.30816 -0.008737 -0.008062 0.048449 4.09663 2.37518 2.31077 0.008179 0.014326 0.088221 8.25453 9.57454 2.30700 0.007351 0.011413 0.022482 12.41464 2.37519 2.31139 0.050464 0.017931 0.099374 8.25281 4.77439 2.30884 -0.011068 0.002302 0.061582 6.86761 7.17351 2.30932 0.002248 -0.011982 0.065955 5.48055 4.77354 2.31206 -0.009053 -0.007991 0.072447 15.18335 7.17130 2.30967 0.002092 -0.028574 0.054172 9.63993 2.37306 2.30798 0.007728 -0.005811 0.055173 13.79729 9.57439 2.30859 -0.000383 -0.003062 0.061355 6.86549 2.37440 2.30975 -0.026486 0.007157 0.062254 16.56920 9.57301 2.30867 0.008807 -0.017480 0.058730 5.47893 3.17008 4.57128 0.015777 -0.000463 0.044763 4.09858 5.56672 4.57191 -0.012526 0.023711 -0.039582 2.72013 3.17165 4.57771 0.037143 0.002845 0.127748 12.40991 5.56628 4.55868 -0.013071 -0.007139 0.054991 6.87158 0.76896 4.55824 0.003614 0.007370 0.090500 11.02622 7.96761 4.55961 0.000436 0.005766 0.058106 4.09587 0.76519 4.55861 0.006460 -0.002624 0.065112 13.79855 7.96966 4.55595 0.001826 0.018324 0.052412 9.63906 5.56447 4.56195 -0.000689 -0.006571 0.077345 8.25667 3.16599 4.55526 -0.000093 -0.018131 0.082586 6.86828 5.56845 4.56756 0.030998 -0.020601 0.007552 11.02634 3.16551 4.55830 0.001294 0.007080 0.074726 8.25286 7.96867 4.55910 0.000037 0.003587 0.060159 1.32221 0.76833 4.55584 0.007708 0.002907 0.072258 5.48078 7.96775 4.56153 0.006625 0.026554 0.031400 9.64006 0.76900 4.56208 -0.011907 0.003608 0.081222 6.89072 3.94900 6.85118 -0.056592 -0.009154 -0.155644 5.48520 1.54294 6.85532 -0.012436 0.038087 0.024613 4.08845 3.95604 6.88736 0.012217 0.161152 -0.035892 8.25721 1.55820 6.87756 0.008485 0.021554 0.085656 5.49143 6.38232 6.85322 0.071767 0.057581 -0.254918 15.17955 8.76780 6.85928 0.010439 -0.006819 0.023536 13.77924 6.37270 6.84724 0.000336 0.025962 -0.093734 12.40995 8.76038 6.86052 0.006622 0.021597 -0.012745 2.70488 1.54585 6.85701 0.012985 0.017016 0.025804 12.39838 3.95967 6.85909 0.005054 0.008991 0.014974 11.02629 1.55865 6.86291 -0.009205 0.004617 -0.021582 9.64576 3.95843 6.87328 0.007873 0.001195 0.024433 9.64058 8.75592 6.86182 -0.008487 0.000369 -0.016833 8.26552 6.36329 6.87302 -0.032475 -0.037210 0.182461 6.87259 8.76344 6.85964 -0.000342 -0.005378 0.000406 11.02339 6.36069 6.86417 -0.018585 -0.007465 -0.018345 7.91852 3.41333 9.35067 -1.436947 3.720802 0.007906 7.84167 5.34115 9.08327 -0.493712 -1.168407 0.915311 5.49167 4.60067 9.42288 -0.219811 -0.081936 -0.210573 4.55132 5.79079 9.37607 -0.382137 0.187883 -0.078643 7.32658 4.59370 9.66038 1.567956 -3.057707 -4.355191 4.56965 4.84368 9.14041 0.286715 -0.362408 0.563109 8.96209 3.92094 11.18935 -2.834582 1.753986 1.603427 6.30568 5.32048 11.56004 2.469964 -0.417378 0.929116 7.41686 4.25726 11.48024 0.925727 -0.883394 0.589945 ----------------------------------------------------------------------------------- total drift: 0.000242 -0.000408 0.006404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.1454845104 eV energy without entropy= -451.1453270075 energy(sigma->0) = -451.14543201 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.216 7.202 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.202 7.794 4 0.376 0.215 7.203 7.794 5 0.376 0.216 7.203 7.794 6 0.376 0.215 7.204 7.796 7 0.376 0.215 7.203 7.794 8 0.375 0.216 7.203 7.794 9 0.376 0.215 7.204 7.795 10 0.376 0.216 7.203 7.794 11 0.376 0.216 7.203 7.794 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.204 7.795 14 0.376 0.216 7.203 7.794 15 0.376 0.216 7.203 7.794 16 0.376 0.215 7.203 7.794 17 0.367 0.276 7.197 7.840 18 0.366 0.275 7.199 7.840 19 0.367 0.276 7.198 7.840 20 0.366 0.275 7.199 7.840 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.199 7.840 23 0.366 0.275 7.199 7.841 24 0.366 0.275 7.198 7.839 25 0.366 0.275 7.198 7.840 26 0.366 0.275 7.198 7.840 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.199 7.841 29 0.367 0.276 7.196 7.839 30 0.367 0.276 7.197 7.839 31 0.366 0.275 7.199 7.840 32 0.367 0.276 7.197 7.839 33 0.365 0.274 7.196 7.835 34 0.365 0.273 7.200 7.838 35 0.366 0.275 7.190 7.830 36 0.366 0.274 7.197 7.837 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.199 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.366 0.272 7.200 7.838 46 0.366 0.274 7.197 7.837 47 0.366 0.275 7.196 7.836 48 0.366 0.273 7.199 7.838 49 0.370 0.217 7.219 7.807 50 0.375 0.213 7.206 7.794 51 0.352 0.216 7.197 7.765 52 0.375 0.216 7.202 7.793 53 0.369 0.213 7.222 7.803 54 0.375 0.215 7.203 7.793 55 0.375 0.213 7.212 7.800 56 0.376 0.216 7.200 7.792 57 0.375 0.213 7.204 7.792 58 0.375 0.213 7.205 7.793 59 0.375 0.214 7.202 7.791 60 0.375 0.217 7.204 7.795 61 0.376 0.215 7.200 7.792 62 0.380 0.221 7.206 7.807 63 0.376 0.216 7.201 7.792 64 0.376 0.215 7.200 7.792 65 0.728 0.219 0.105 1.052 66 1.017 0.515 0.265 1.797 67 1.147 0.663 0.343 2.153 68 1.171 0.632 0.355 2.158 69 0.155 0.619 0.000 0.774 70 0.147 0.639 0.000 0.786 71 0.157 0.610 0.000 0.767 72 0.156 0.616 0.000 0.772 73 0.538 0.638 0.091 1.267 -------------------------------------------------- tot 28.92 20.82 462.02 511.76 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): 7320.274 User time (sec): 5951.192 System time (sec): 1369.082 Elapsed time (sec): 7334.784 Maximum memory used (kb): 216436. Average memory used (kb): N/A Minor page faults: 521081 Major page faults: 8 Voluntary context switches: 3782