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 2024.09.18 16:52:38 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 2.80 2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.412 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 2.80 4 0.162 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80 26 2.80 5 0.912 0.414 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.912 0.164 0.001- 5 2.77 9 2.77 13 2.77 8 2.77 4 2.77 7 2.77 29 2.79 32 2.80 24 2.80 7 0.662 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.79 29 2.80 25 2.80 8 0.162 0.164 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 15 2.77 2 2.77 23 2.79 24 2.80 22 2.80 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.662 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.80 17 2.80 12 0.162 0.664 0.001- 3 2.77 4 2.77 9 2.77 10 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.662 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 2.80 31 2.80 14 0.412 0.414 0.001- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.412 0.164 0.001- 11 2.77 13 2.77 14 2.77 16 2.77 2 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.76 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 2.80 18 0.746 0.497 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 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 25 2.77 23 2.77 26 2.77 18 2.77 3 2.80 1 2.80 2 2.80 20 0.996 0.497 0.080- 36 2.76 34 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.78 16 2.80 10 2.80 5 2.80 21 0.496 0.997 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 11 2.79 2 2.79 22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 20 2.77 27 2.77 35 2.77 23 2.77 21 2.77 16 2.80 15 2.80 8 2.80 23 0.246 0.997 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 22 2.77 26 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 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.80 25 0.496 0.497 0.080- 41 2.76 43 2.76 42 2.76 26 2.77 19 2.77 27 2.77 31 2.77 29 2.77 18 2.77 14 2.79 3 2.79 7 2.80 26 0.246 0.747 0.080- 45 2.76 47 2.76 43 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 12 2.79 3 2.79 4 2.80 27 0.246 0.497 0.080- 34 2.76 43 2.76 20 2.77 28 2.77 22 2.77 33 2.77 31 2.77 26 2.77 25 2.77 16 2.80 12 2.80 14 2.80 28 0.996 0.747 0.080- 40 2.76 47 2.76 34 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.79 10 2.79 9 2.80 29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 32 2.77 25 2.77 31 2.78 24 2.78 6 2.79 13 2.79 7 2.80 30 0.746 0.997 0.080- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.78 28 2.78 9 2.79 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.76 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77 24 2.78 9 2.79 4 2.80 6 2.80 33 0.329 0.330 0.157- 35 2.76 22 2.76 31 2.77 27 2.77 34 2.77 43 2.77 39 2.77 37 2.77 42 2.78 49 2.78 50 2.80 51 2.81 34 0.080 0.580 0.157- 27 2.76 20 2.76 35 2.76 28 2.77 33 2.77 47 2.77 43 2.77 40 2.77 36 2.78 53 2.79 55 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 51 2.79 58 2.79 57 2.80 36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.580 0.080 0.157- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 45 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.329 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 0.829 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 0.579 0.157- 25 2.76 18 2.76 19 2.77 42 2.77 43 2.77 36 2.77 44 2.77 38 2.78 45 2.78 64 2.80 62 2.81 60 2.81 42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 37 2.77 41 2.77 44 2.77 43 2.77 33 2.78 49 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 45 2.77 34 2.77 42 2.77 47 2.77 53 2.78 49 2.79 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- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 43 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 24 2.76 23 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- 26 2.76 28 2.76 32 2.76 40 2.77 34 2.77 45 2.77 46 2.77 53 2.77 48 2.77 43 2.77 63 2.80 54 2.80 48 0.829 0.080 0.157- 30 2.76 32 2.76 42 2.77 29 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- 65 2.71 52 2.75 60 2.76 42 2.78 62 2.78 50 2.78 33 2.78 43 2.79 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 2.78 37 2.79 39 2.79 51 2.79 33 2.80 51 0.162 0.413 0.237- 58 2.78 57 2.78 55 2.79 35 2.79 50 2.79 49 2.80 53 2.80 33 2.81 34 2.82 52 0.663 0.162 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 50 2.77 56 2.77 48 2.81 37 2.82 42 2.82 53 0.163 0.665 0.235- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.77 43 2.78 34 2.79 51 2.80 55 2.80 49 2.81 54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80 40 2.80 55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.77 36 2.78 58 2.78 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 2.80 57 0.163 0.161 0.236- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.78 58 2.79 46 2.79 35 2.80 39 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 35 2.79 44 2.79 36 2.80 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 52 2.77 62 2.77 44 2.81 41 2.81 42 2.81 61 0.413 0.912 0.236- 62 2.76 50 2.76 64 2.77 63 2.77 57 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 53 2.77 60 2.77 63 2.78 49 2.78 41 2.81 43 2.81 45 2.82 63 0.163 0.913 0.236- 53 2.75 57 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 2.80 38 2.81 65 0.525 0.373 0.321- 69 1.02 66 1.77 49 2.71 66 0.432 0.555 0.313- 69 1.07 65 1.77 62 2.47 67 0.255 0.480 0.324- 70 0.96 68 1.52 68 0.108 0.605 0.322- 70 0.96 67 1.52 53 2.76 69 0.434 0.464 0.326- 65 1.02 66 1.07 70 0.161 0.507 0.316- 67 0.96 68 0.96 71 0.592 0.414 0.387- 72 0.306 0.548 0.399- 73 0.451 0.441 0.396- 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) 0.662305060 0.663873320 0.000770720 0.412382800 0.913751440 0.000704580 0.412402290 0.663834730 0.000808350 0.162373490 0.913873290 0.000705630 0.912401110 0.413720450 0.000798530 0.912371190 0.163802060 0.000744400 0.662400240 0.413795480 0.000720030 0.162300540 0.163843260 0.000772000 0.912336110 0.913885480 0.000797760 0.912303590 0.663867430 0.000786140 0.662347720 0.913798170 0.000749260 0.162365940 0.663839800 0.000812080 0.662460900 0.163729070 0.000751070 0.412438010 0.413784970 0.000812300 0.412417600 0.163768230 0.000801220 0.162377410 0.413783810 0.000763470 0.745797190 0.746923740 0.079620080 0.745852000 0.497035120 0.079581580 0.495763140 0.747060760 0.079714300 0.996120280 0.496992490 0.079787950 0.495668590 0.997001260 0.079608420 0.245677080 0.247387040 0.079777490 0.245815680 0.997149970 0.079522380 0.996130340 0.247396390 0.079819560 0.495546890 0.497177260 0.079657360 0.245778640 0.746953750 0.079682900 0.245578720 0.497036970 0.079800180 0.996010920 0.746617850 0.079674900 0.745830290 0.247035020 0.079613970 0.745764910 0.997056030 0.079646350 0.495304910 0.247254400 0.079695520 0.995940120 0.996819710 0.079648220 0.329064480 0.330066810 0.157452530 0.079514220 0.579829050 0.157303780 0.080227230 0.330247750 0.157820810 0.829298120 0.579588760 0.157039630 0.579610880 0.080043560 0.157098450 0.579461500 0.829763360 0.157084890 0.329486760 0.079598160 0.157063590 0.829383270 0.830043870 0.156945110 0.579525220 0.579390620 0.157203330 0.579767370 0.329560910 0.156971990 0.329603040 0.579712880 0.157283080 0.829527420 0.329638070 0.157072890 0.329259960 0.829881550 0.157065280 0.079138510 0.079944050 0.156982750 0.079278280 0.829853600 0.157121000 0.829230880 0.080039170 0.157209010 0.415565140 0.411082910 0.235669660 0.414049780 0.160827710 0.236049230 0.162193260 0.412780310 0.236975840 0.663451440 0.162353960 0.236969230 0.162991050 0.664960640 0.235468080 0.912492490 0.913031170 0.236184330 0.910747580 0.663755730 0.235541990 0.662957630 0.912409370 0.236159740 0.163341270 0.161032080 0.236110050 0.912001230 0.412339360 0.236163020 0.913193560 0.162254910 0.236224890 0.663756460 0.412169420 0.236695370 0.413403560 0.911841450 0.236201130 0.413949660 0.662531780 0.236862430 0.163409400 0.912585970 0.236154390 0.662838250 0.662330900 0.236278740 0.524829830 0.372915220 0.321320680 0.432160220 0.555068820 0.312776990 0.254962490 0.480060220 0.324020080 0.108401680 0.605097160 0.322466640 0.433776330 0.463803980 0.325717360 0.161042840 0.507341540 0.315862550 0.592144760 0.413805130 0.387151000 0.305977250 0.548233030 0.398530460 0.450586140 0.440655720 0.396360650 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) 0.66230506 0.66387332 0.00077072 0.41238280 0.91375144 0.00070458 0.41240229 0.66383473 0.00080835 0.16237349 0.91387329 0.00070563 0.91240111 0.41372045 0.00079853 0.91237119 0.16380206 0.00074440 0.66240024 0.41379548 0.00072003 0.16230054 0.16384326 0.00077200 0.91233611 0.91388548 0.00079776 0.91230359 0.66386743 0.00078614 0.66234772 0.91379817 0.00074926 0.16236594 0.66383980 0.00081208 0.66246090 0.16372907 0.00075107 0.41243801 0.41378497 0.00081230 0.41241760 0.16376823 0.00080122 0.16237741 0.41378381 0.00076347 0.74579719 0.74692374 0.07962008 0.74585200 0.49703512 0.07958158 0.49576314 0.74706076 0.07971430 0.99612028 0.49699249 0.07978795 0.49566859 0.99700126 0.07960842 0.24567708 0.24738704 0.07977749 0.24581568 0.99714997 0.07952238 0.99613034 0.24739639 0.07981956 0.49554689 0.49717726 0.07965736 0.24577864 0.74695375 0.07968290 0.24557872 0.49703697 0.07980018 0.99601092 0.74661785 0.07967490 0.74583029 0.24703502 0.07961397 0.74576491 0.99705603 0.07964635 0.49530491 0.24725440 0.07969552 0.99594012 0.99681971 0.07964822 0.32906448 0.33006681 0.15745253 0.07951422 0.57982905 0.15730378 0.08022723 0.33024775 0.15782081 0.82929812 0.57958876 0.15703963 0.57961088 0.08004356 0.15709845 0.57946150 0.82976336 0.15708489 0.32948676 0.07959816 0.15706359 0.82938327 0.83004387 0.15694511 0.57952522 0.57939062 0.15720333 0.57976737 0.32956091 0.15697199 0.32960304 0.57971288 0.15728308 0.82952742 0.32963807 0.15707289 0.32925996 0.82988155 0.15706528 0.07913851 0.07994405 0.15698275 0.07927828 0.82985360 0.15712100 0.82923088 0.08003917 0.15720901 0.41556514 0.41108291 0.23566966 0.41404978 0.16082771 0.23604923 0.16219326 0.41278031 0.23697584 0.66345144 0.16235396 0.23696923 0.16299105 0.66496064 0.23546808 0.91249249 0.91303117 0.23618433 0.91074758 0.66375573 0.23554199 0.66295763 0.91240937 0.23615974 0.16334127 0.16103208 0.23611005 0.91200123 0.41233936 0.23616302 0.91319356 0.16225491 0.23622489 0.66375646 0.41216942 0.23669537 0.41340356 0.91184145 0.23620113 0.41394966 0.66253178 0.23686243 0.16340940 0.91258597 0.23615439 0.66283825 0.66233090 0.23627874 0.52482983 0.37291522 0.32132068 0.43216022 0.55506882 0.31277699 0.25496249 0.48006022 0.32402008 0.10840168 0.60509716 0.32246664 0.43377633 0.46380398 0.32571736 0.16104284 0.50734154 0.31586255 0.59214476 0.41380513 0.38715100 0.30597725 0.54823303 0.39853046 0.45058614 0.44065572 0.39636065 position of ions in cartesian coordinates (Angst): 11.02305764 6.37420395 0.02239127 9.63738143 8.77341786 0.02046975 8.25219688 6.37383343 0.02348452 6.86622886 8.77458781 0.02050025 12.40913758 3.97235203 0.02319922 11.02339591 1.57275147 0.02162662 9.63781904 3.97307243 0.02091861 2.70766656 1.57314705 0.02242846 15.18105646 8.77470485 0.02317685 13.79473351 6.37414740 0.02283926 12.40897636 8.77386654 0.02176781 5.48009716 6.37388211 0.02359288 8.25226108 1.57205065 0.02182039 6.86645471 3.97297152 0.02359927 5.48027328 1.57242665 0.02327737 4.09405160 3.97296038 0.02218064 12.40911227 7.17161560 2.31315532 11.02447503 4.77230088 2.31203681 9.63776951 7.17293120 2.31589264 13.79893792 4.77189156 2.31803235 11.02225376 9.57274405 2.31281657 4.09517457 2.37529571 2.31772846 8.25298408 9.57417189 2.31031690 12.41542611 2.37538548 2.31895070 8.25015543 4.77366564 2.31423840 6.86562333 7.17190374 2.31498040 5.47800582 4.77231864 2.31838766 15.18151101 7.16867858 2.31474798 9.63837143 2.37191578 2.31297781 13.79535008 9.57326992 2.31391853 6.86203790 2.37402216 2.31534704 16.56770740 9.57100089 2.31397286 5.47801340 3.16914854 4.57437569 4.09581914 5.56724982 4.57005414 2.72018291 3.17088585 4.58507511 12.40726568 5.56494267 4.56237994 6.86980487 0.76854117 4.56408881 11.02418247 7.96700324 4.56369486 4.09423489 0.76426464 4.56307604 13.79659496 7.96969656 4.55963391 9.63696032 5.56304022 4.56713582 8.25472666 3.16429113 4.56041484 6.86788471 5.56613441 4.56945275 11.02421891 3.16503198 4.56334623 8.25087838 7.96813804 4.56312514 1.32056648 0.76758572 4.56072744 5.47920174 7.96786968 4.56474394 9.63729233 0.76849902 4.56730084 6.88614615 3.94702759 6.84677193 5.48206847 1.54419314 6.85779935 4.08644709 3.96332524 6.88471961 8.25562025 1.55884748 6.88452757 5.49324101 6.38464390 6.84091554 15.17805440 8.76650216 6.86172433 13.77686298 6.37307491 6.84306281 12.40803963 8.76053192 6.86100993 2.70362139 1.54615540 6.85956632 12.39704814 3.95909144 6.86110523 11.02393690 1.55789645 6.86290270 9.64384133 3.95745976 6.87657128 9.63811056 8.75507902 6.86221241 8.26212957 6.36132311 6.88142477 6.87057770 8.76222756 6.86085450 11.02041873 6.35939435 6.86446717 7.88597211 3.58055912 9.33514060 7.86831274 5.32951357 9.08692581 5.48793298 4.60931575 9.41356468 4.55616399 5.80986250 9.36843350 7.38030837 4.45323087 9.46287476 4.59788790 4.87125834 9.17656876 8.85895710 3.97316508 11.24767015 6.43144101 5.26387948 11.57827090 7.43835583 4.23097201 11.51523269 -------------------------------------------------------------------------------------------------------- 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 : 8992 total energy-change (2. order) : 0.4229889E+04 (-0.2538736E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14422.591162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153533 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403665.96596254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11457647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00014847 eigenvalues EBANDS = 2472.05927218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.88867372 eV energy without entropy = 4229.88852524 energy(sigma->0) = 4229.88862422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4331808E+04 (-0.3930620E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14422.591162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153533 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403665.96596254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11457647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092414 eigenvalues EBANDS = -1859.74914590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.91896870 eV energy without entropy = -101.91989284 energy(sigma->0) = -101.91927674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3231167E+03 (-0.3019737E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14422.591162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153533 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403665.96596254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11457647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01205016 eigenvalues EBANDS = -2182.87701006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.03570684 eV energy without entropy = -425.04775700 energy(sigma->0) = -425.03972356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.8591341E+01 (-0.8476001E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14422.591162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153533 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403665.96596254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11457647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01204763 eigenvalues EBANDS = -2191.46834852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.62704783 eV energy without entropy = -433.63909546 energy(sigma->0) = -433.63106370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2987662E+00 (-0.2981209E+00) number of electron 674.0000013 magnetization 69.8755928 augmentation part 188.3095017 magnetization 53.6144425 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14422.591162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10048E+02 rms(broyden)= 0.10047E+02 rms(prec ) = 0.10123E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153533 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403665.96596254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11457647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01209591 eigenvalues EBANDS = -2191.76716303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.92581406 eV energy without entropy = -433.93790997 energy(sigma->0) = -433.92984603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9692 total energy-change (2. order) : 0.4345062E+02 (-0.1090266E+02) number of electron 674.0000014 magnetization 67.2166018 augmentation part 199.5844210 magnetization 51.0661759 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.918235 electrons x Angstroem Tr[quadrupol] -14408.666954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024666 eV added-field ion interaction 16.004564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73473E+01 rms(broyden)= 0.73468E+01 rms(prec ) = 0.79323E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.63216899 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -402805.17813023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.51664853 PAW double counting = 52128.37553296 -50420.36441044 entropy T*S EENTRO = 0.00054033 eigenvalues EBANDS = -2939.63472699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.47519675 eV energy without entropy = -390.47573708 energy(sigma->0) = -390.47537686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.4379045E+03 (-0.4619503E+02) number of electron 674.0000012 magnetization 65.7527468 augmentation part 181.5511994 magnetization 44.8690631 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.766292 electrons x Angstroem Tr[quadrupol] -14425.519855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.339367 eV added-field ion interaction -158.310461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15371E+02 rms(broyden)= 0.15370E+02 rms(prec ) = 0.20607E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5890 1.0404 0.1375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1194.00244295 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403643.17280567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.03471434 PAW double counting = 55879.02835486 -54202.35584738 entropy T*S EENTRO = -0.00071843 eigenvalues EBANDS = -2326.09302452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -828.37970375 eV energy without entropy = -828.37898532 energy(sigma->0) = -828.37946427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9945 total energy-change (2. order) : 0.3340517E+03 (-0.1085595E+02) number of electron 674.0000013 magnetization 62.8489802 augmentation part 195.2155837 magnetization 51.0165797 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.476580 electrons x Angstroem Tr[quadrupol] -14427.010169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.063784 eV added-field ion interaction 43.358520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91598E+01 rms(broyden)= 0.91594E+01 rms(prec ) = 0.10265E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6159 1.3702 0.3151 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.94700735 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403470.70619395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.37818221 PAW double counting = 57815.04480254 -56162.45714513 entropy T*S EENTRO = 0.00009563 eigenvalues EBANDS = -2342.71197331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.32804455 eV energy without entropy = -494.32814018 energy(sigma->0) = -494.32807643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.6664393E+02 (-0.6852929E+01) number of electron 674.0000013 magnetization 59.9066979 augmentation part 199.3079107 magnetization 49.9425399 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.049940 electrons x Angstroem Tr[quadrupol] -14407.380298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032250 eV added-field ion interaction -21.432757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62423E+01 rms(broyden)= 0.62420E+01 rms(prec ) = 0.85957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 1.6983 0.6891 0.3551 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.18726392 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -402838.94725256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32611806 PAW double counting = 60638.95438401 -59016.98143364 entropy T*S EENTRO = -0.00494781 eigenvalues EBANDS = -2817.39542482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.68411274 eV energy without entropy = -427.67916493 energy(sigma->0) = -427.68246347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) : 0.5987809E+02 (-0.3956875E+01) number of electron 674.0000014 magnetization 57.5762125 augmentation part 200.0011158 magnetization 41.6836602 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.786927 electrons x Angstroem Tr[quadrupol] -14432.269165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.093414 eV added-field ion interaction -57.803101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27789E+01 rms(broyden)= 0.27787E+01 rms(prec ) = 0.35555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7241 1.8920 0.6325 0.6325 0.3409 0.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.75575606 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403432.64899166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.79498027 PAW double counting = 61217.45261503 -59590.03869821 entropy T*S EENTRO = 0.01063749 eigenvalues EBANDS = -2137.30950190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.80602282 eV energy without entropy = -367.81666031 energy(sigma->0) = -367.80956865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.1036157E+02 (-0.1467010E+01) number of electron 674.0000014 magnetization 56.3840098 augmentation part 201.0987141 magnetization 39.2057344 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.083280 electrons x Angstroem Tr[quadrupol] -14433.226149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction 3.190889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35467E+01 rms(broyden)= 0.35461E+01 rms(prec ) = 0.46457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.1375 0.6966 0.4889 0.4889 0.3115 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.84295666 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403396.50633700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26748807 PAW double counting = 62087.58512648 -60467.02762607 entropy T*S EENTRO = 0.00177757 eigenvalues EBANDS = -2234.50815936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.16759355 eV energy without entropy = -378.16937112 energy(sigma->0) = -378.16818607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9948 total energy-change (2. order) : 0.7352908E+01 (-0.4477948E+00) number of electron 674.0000014 magnetization 55.0846763 augmentation part 201.0282879 magnetization 39.4216963 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.077914 electrons x Angstroem Tr[quadrupol] -14428.354134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 3.217755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18726E+01 rms(broyden)= 0.18725E+01 rms(prec ) = 0.21767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 2.0817 0.6042 0.6042 0.5422 0.5422 0.1226 0.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86984874 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403309.67873637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.95933755 PAW double counting = 62558.57388643 -60942.97762404 entropy T*S EENTRO = -0.02033014 eigenvalues EBANDS = -2307.71824752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.81468524 eV energy without entropy = -370.79435510 energy(sigma->0) = -370.80790853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10125 total energy-change (2. order) :-0.6243698E+00 (-0.1652688E+00) number of electron 674.0000014 magnetization 54.1034725 augmentation part 200.9727678 magnetization 38.2176013 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.198234 electrons x Angstroem Tr[quadrupol] -14423.880671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001150 eV added-field ion interaction 5.820970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12704E+01 rms(broyden)= 0.12704E+01 rms(prec ) = 0.13248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6566 2.0705 0.7234 0.7234 0.1226 0.4448 0.4448 0.4067 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.47209088 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403227.25958245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.69318770 PAW double counting = 62424.90568608 -60807.30064260 entropy T*S EENTRO = -0.00501741 eigenvalues EBANDS = -2394.12195737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.43905505 eV energy without entropy = -371.43403765 energy(sigma->0) = -371.43738258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.3421181E+01 (-0.1033138E+00) number of electron 674.0000014 magnetization 51.2637383 augmentation part 200.8779289 magnetization 35.1914276 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.226007 electrons x Angstroem Tr[quadrupol] -14422.517497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001494 eV added-field ion interaction 7.310806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11953E+01 rms(broyden)= 0.11953E+01 rms(prec ) = 0.12612E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6968 2.0834 1.0071 1.0071 0.5793 0.4726 0.4726 0.1226 0.3102 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.96158294 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403202.06962081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.06746271 PAW double counting = 62415.61780154 -60797.23045172 entropy T*S EENTRO = 0.00035816 eigenvalues EBANDS = -2422.38454911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.86023618 eV energy without entropy = -374.86059434 energy(sigma->0) = -374.86035557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.8450561E+01 (-0.2267538E+00) number of electron 674.0000014 magnetization 48.5241944 augmentation part 200.7061536 magnetization 32.7613016 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.256018 electrons x Angstroem Tr[quadrupol] -14419.922082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001918 eV added-field ion interaction 5.990044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13841E+01 rms(broyden)= 0.13840E+01 rms(prec ) = 0.16758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7255 2.1149 1.1631 1.1631 0.7526 0.5302 0.5302 0.1226 0.3855 0.2783 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64039741 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403171.00100774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.94112765 PAW double counting = 62513.45774841 -60894.23905556 entropy T*S EENTRO = -0.00314918 eigenvalues EBANDS = -2456.28403833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31079723 eV energy without entropy = -383.30764805 energy(sigma->0) = -383.30974750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.4950207E+01 (-0.2094728E+00) number of electron 674.0000014 magnetization 46.9098762 augmentation part 200.3085438 magnetization 31.3379246 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.284991 electrons x Angstroem Tr[quadrupol] -14420.053211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction 4.967315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11874E+01 rms(broyden)= 0.11874E+01 rms(prec ) = 0.15070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 1.9863 1.3145 1.0345 1.0345 0.5644 0.5644 0.1226 0.4179 0.3095 0.3095 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.61720992 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403201.35360317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.00703312 PAW double counting = 62575.27712240 -60954.84553432 entropy T*S EENTRO = 0.00362083 eigenvalues EBANDS = -2428.14403327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.26100439 eV energy without entropy = -388.26462523 energy(sigma->0) = -388.26221134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.1862835E+01 (-0.9167871E-01) number of electron 674.0000014 magnetization 45.4227526 augmentation part 200.0812608 magnetization 30.5696585 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.328207 electrons x Angstroem Tr[quadrupol] -14421.168946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003151 eV added-field ion interaction 4.741309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78019E+00 rms(broyden)= 0.78016E+00 rms(prec ) = 0.89765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7171 1.9674 1.9674 0.8585 0.8585 0.5970 0.5970 0.4446 0.4446 0.1226 0.3025 0.2424 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39042872 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403230.35203938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.46777399 PAW double counting = 62506.11263819 -60884.49977179 entropy T*S EENTRO = -0.00085085 eigenvalues EBANDS = -2400.41919847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.12383948 eV energy without entropy = -390.12298863 energy(sigma->0) = -390.12355586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.2608623E+01 (-0.3381808E-01) number of electron 674.0000014 magnetization 43.5972916 augmentation part 200.1650705 magnetization 29.3018324 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.370918 electrons x Angstroem Tr[quadrupol] -14420.951276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004025 eV added-field ion interaction 15.318414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65169E+00 rms(broyden)= 0.65168E+00 rms(prec ) = 0.72660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 2.2656 1.8420 0.8649 0.8649 0.7069 0.7069 0.5034 0.5034 0.1226 0.3390 0.2704 0.2704 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.96665977 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403212.16429652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.26797095 PAW double counting = 62452.98324211 -60831.27859328 entropy T*S EENTRO = -0.00445628 eigenvalues EBANDS = -2429.68016956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.73246270 eV energy without entropy = -392.72800642 energy(sigma->0) = -392.73097727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.1845483E+01 (-0.3399708E-01) number of electron 674.0000014 magnetization 40.9762120 augmentation part 200.3067310 magnetization 27.4344127 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.459451 electrons x Angstroem Tr[quadrupol] -14419.922767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006176 eV added-field ion interaction 21.716336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66975E+00 rms(broyden)= 0.66975E+00 rms(prec ) = 0.76215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7566 2.4634 1.8386 0.9363 0.9363 0.8723 0.8723 0.5429 0.5429 0.1226 0.4091 0.3194 0.2911 0.2448 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.36243108 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403178.40181290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.91325553 PAW double counting = 62437.09611311 -60815.87444734 entropy T*S EENTRO = -0.01042216 eigenvalues EBANDS = -2469.84024274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.57794531 eV energy without entropy = -394.56752315 energy(sigma->0) = -394.57447125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.2283120E+01 (-0.5653701E-01) number of electron 674.0000014 magnetization 38.8456030 augmentation part 200.3998531 magnetization 26.3977081 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.566804 electrons x Angstroem Tr[quadrupol] -14419.307600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009399 eV added-field ion interaction 28.481577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65184E+00 rms(broyden)= 0.65183E+00 rms(prec ) = 0.71546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7686 2.4150 2.1499 1.2341 1.2341 0.7109 0.7109 0.5635 0.5635 0.4762 0.1226 0.3557 0.2891 0.2719 0.2005 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.12444973 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403154.79038217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.30617713 PAW double counting = 62379.36493390 -60758.05999069 entropy T*S EENTRO = -0.01420128 eigenvalues EBANDS = -2500.96923251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.86106579 eV energy without entropy = -396.84686451 energy(sigma->0) = -396.85633203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.2030428E+01 (-0.3932666E-01) number of electron 674.0000014 magnetization 35.2096184 augmentation part 200.3999377 magnetization 23.5703361 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.614368 electrons x Angstroem Tr[quadrupol] -14419.272866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011042 eV added-field ion interaction 32.704698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56032E+00 rms(broyden)= 0.56031E+00 rms(prec ) = 0.58940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8396 2.7051 2.7051 1.4808 1.4808 0.7060 0.7060 0.5506 0.5506 0.6439 0.5001 0.1226 0.3357 0.2875 0.2501 0.1997 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.34592698 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403148.06452236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.82870101 PAW double counting = 62312.90384047 -60691.09324530 entropy T*S EENTRO = -0.01706746 eigenvalues EBANDS = -2512.97230674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.89149330 eV energy without entropy = -398.87442584 energy(sigma->0) = -398.88580415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12465 total energy-change (2. order) :-0.3507637E+01 (-0.9176121E-01) number of electron 674.0000014 magnetization 30.9968087 augmentation part 200.2950979 magnetization 20.6583966 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.634153 electrons x Angstroem Tr[quadrupol] -14419.361590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011765 eV added-field ion interaction 29.973772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47465E+00 rms(broyden)= 0.47463E+00 rms(prec ) = 0.48320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 3.7377 2.3933 1.6172 1.6172 0.7397 0.7397 0.6465 0.6465 0.5499 0.5499 0.1226 0.3737 0.3327 0.2876 0.2500 0.2015 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.61427788 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403151.32425992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.27635522 PAW double counting = 62195.62342739 -60572.74265004 entropy T*S EENTRO = -0.01321714 eigenvalues EBANDS = -2509.01024363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.39913013 eV energy without entropy = -402.38591299 energy(sigma->0) = -402.39472442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12669 total energy-change (2. order) :-0.3576061E+01 (-0.9397681E-01) number of electron 674.0000014 magnetization 25.2194687 augmentation part 200.1765610 magnetization 16.4059547 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.591170 electrons x Angstroem Tr[quadrupol] -14419.358621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010224 eV added-field ion interaction 19.123027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45430E+00 rms(broyden)= 0.45429E+00 rms(prec ) = 0.46364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 5.0958 2.4217 1.6746 1.6746 0.7748 0.7748 0.6942 0.6942 0.5559 0.5559 0.4442 0.1226 0.3409 0.2858 0.2858 0.2498 0.2021 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.76507348 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403153.91269032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.38574455 PAW double counting = 62131.52380255 -60508.43311065 entropy T*S EENTRO = -0.01882488 eigenvalues EBANDS = -2496.46236570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.97519086 eV energy without entropy = -405.95636598 energy(sigma->0) = -405.96891590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13359 total energy-change (2. order) :-0.3551180E+01 (-0.1311401E+00) number of electron 674.0000014 magnetization 21.9361965 augmentation part 200.0938425 magnetization 15.7625357 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.471961 electrons x Angstroem Tr[quadrupol] -14420.024476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006516 eV added-field ion interaction 13.858737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55019E+00 rms(broyden)= 0.55017E+00 rms(prec ) = 0.56506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9242 5.4419 2.4720 1.6773 1.6773 0.7898 0.7898 0.6672 0.6672 0.5582 0.5582 0.4292 0.1226 0.3469 0.2907 0.2907 0.2505 0.1995 0.2030 0.1278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.50449141 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403153.28227217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48854758 PAW double counting = 62025.54219391 -60402.18726812 entropy T*S EENTRO = -0.03106168 eigenvalues EBANDS = -2492.73818204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52637101 eV energy without entropy = -409.49530933 energy(sigma->0) = -409.51601712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11710 total energy-change (2. order) :-0.1033204E+01 (-0.3436121E-01) number of electron 674.0000014 magnetization 21.5854483 augmentation part 200.0638099 magnetization 16.8601739 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.412153 electrons x Angstroem Tr[quadrupol] -14420.422546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004970 eV added-field ion interaction 10.872827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52014E+00 rms(broyden)= 0.52013E+00 rms(prec ) = 0.52613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 5.3018 2.4479 1.6684 1.6684 0.7842 0.7842 0.6831 0.6831 0.5580 0.5580 0.4632 0.2332 0.1226 0.3455 0.2978 0.2978 0.2501 0.1999 0.2042 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.52012799 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403152.96414635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71261362 PAW double counting = 61944.25340813 -60320.46345077 entropy T*S EENTRO = -0.02781649 eigenvalues EBANDS = -2490.76749077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55957455 eV energy without entropy = -410.53175806 energy(sigma->0) = -410.55030239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.1247520E+00 (-0.1920642E-02) number of electron 674.0000014 magnetization 23.0833229 augmentation part 200.0596995 magnetization 18.5434679 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.402524 electrons x Angstroem Tr[quadrupol] -14420.408616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004740 eV added-field ion interaction 9.417823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51977E+00 rms(broyden)= 0.51977E+00 rms(prec ) = 0.52472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 5.2083 2.4261 1.6546 1.6546 0.7942 0.7869 0.7869 0.6829 0.6829 0.5600 0.5600 0.4660 0.1226 0.3735 0.3213 0.2949 0.2631 0.2461 0.2014 0.1983 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.06535382 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403153.25192303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61006648 PAW double counting = 61937.87301102 -60314.05650567 entropy T*S EENTRO = -0.02689619 eigenvalues EBANDS = -2489.07461312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68432658 eV energy without entropy = -410.65743039 energy(sigma->0) = -410.67536118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10726 total energy-change (2. order) : 0.4673810E+00 (-0.4224531E-02) number of electron 674.0000014 magnetization 27.9719120 augmentation part 200.0922263 magnetization 22.4867410 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.429443 electrons x Angstroem Tr[quadrupol] -14420.076686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005395 eV added-field ion interaction 10.047655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48467E+00 rms(broyden)= 0.48466E+00 rms(prec ) = 0.49263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 5.6145 2.8834 2.2303 1.6471 1.6471 0.9116 0.9116 0.7189 0.7189 0.5558 0.5558 0.6290 0.6290 0.1226 0.3335 0.3335 0.2897 0.2591 0.2489 0.2017 0.1988 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69453072 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403149.89704136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.02993594 PAW double counting = 61954.22769513 -60330.43432790 entropy T*S EENTRO = -0.03156575 eigenvalues EBANDS = -2492.98335246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21694559 eV energy without entropy = -410.18537984 energy(sigma->0) = -410.20642367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14408 total energy-change (2. order) : 0.6808027E+00 (-0.3256972E-01) number of electron 674.0000014 magnetization 30.9906653 augmentation part 200.1542936 magnetization 22.4001900 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.498161 electrons x Angstroem Tr[quadrupol] -14418.909996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007260 eV added-field ion interaction 13.141753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47569E+00 rms(broyden)= 0.47567E+00 rms(prec ) = 0.49090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0485 6.1236 4.2705 2.1658 1.5999 1.5999 1.0049 1.0049 0.7092 0.7092 0.5541 0.5541 0.6527 0.6653 0.1226 0.3860 0.3349 0.2984 0.2984 0.2510 0.2496 0.2015 0.1987 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.78676434 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403134.33745435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03425196 PAW double counting = 62026.59319865 -60403.14927335 entropy T*S EENTRO = -0.01098636 eigenvalues EBANDS = -2511.62982390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53614292 eV energy without entropy = -409.52515656 energy(sigma->0) = -409.53248080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13794 total energy-change (2. order) : 0.2796072E+00 (-0.1663268E-01) number of electron 674.0000014 magnetization 33.0974034 augmentation part 200.1816964 magnetization 23.3481234 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.544450 electrons x Angstroem Tr[quadrupol] -14418.195478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008672 eV added-field ion interaction 15.987325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56324E+00 rms(broyden)= 0.56323E+00 rms(prec ) = 0.57521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0461 5.9926 5.1519 2.2271 1.5523 1.5523 1.0525 1.0525 0.7025 0.7025 0.5530 0.5530 0.6552 0.6552 0.4201 0.1226 0.3344 0.3005 0.3005 0.2553 0.2493 0.2015 0.1987 0.1640 0.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.63092370 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403121.69758426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64497516 PAW double counting = 62064.89303595 -60441.77057370 entropy T*S EENTRO = -0.00839367 eigenvalues EBANDS = -2527.12609897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25653568 eV energy without entropy = -409.24814201 energy(sigma->0) = -409.25373779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10515 total energy-change (2. order) : 0.3409056E+00 (-0.2843172E-02) number of electron 674.0000014 magnetization 27.0779531 augmentation part 200.1981198 magnetization 16.9010417 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.582377 electrons x Angstroem Tr[quadrupol] -14417.729788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009922 eV added-field ion interaction 18.838598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63932E+00 rms(broyden)= 0.63932E+00 rms(prec ) = 0.64904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 7.0412 2.7432 2.1392 1.6544 1.6544 0.7180 0.9567 0.9567 0.8297 0.7114 0.7114 0.5539 0.5539 0.5726 0.4598 0.1226 0.3305 0.3212 0.2937 0.2589 0.2489 0.1986 0.2016 0.2113 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.48094648 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403114.08881973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13778652 PAW double counting = 62075.48282757 -60452.40186959 entropy T*S EENTRO = -0.00271828 eigenvalues EBANDS = -2537.70096316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91563010 eV energy without entropy = -408.91291181 energy(sigma->0) = -408.91472400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13137 total energy-change (2. order) :-0.1684068E+01 (-0.1864912E-01) number of electron 674.0000014 magnetization 18.7644447 augmentation part 200.1661462 magnetization 10.1855248 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.453191 electrons x Angstroem Tr[quadrupol] -14419.244410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006008 eV added-field ion interaction 11.955420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46891E+00 rms(broyden)= 0.46890E+00 rms(prec ) = 0.47572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 10.6780 2.1944 1.8233 1.8233 1.7422 1.7422 1.0762 1.0762 0.7217 0.7217 0.7615 0.5548 0.5548 0.5873 0.5873 0.1226 0.3642 0.3373 0.3130 0.2907 0.2531 0.2475 0.2017 0.1986 0.1993 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.60168218 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403135.24456474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13916940 PAW double counting = 62035.50793665 -60412.34838349 entropy T*S EENTRO = -0.01093326 eigenvalues EBANDS = -2509.42178525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59969842 eV energy without entropy = -410.58876515 energy(sigma->0) = -410.59605399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15039 total energy-change (2. order) :-0.1298071E+01 (-0.6252176E-01) number of electron 674.0000014 magnetization 14.1186015 augmentation part 200.0959606 magnetization 9.1911184 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.218840 electrons x Angstroem Tr[quadrupol] -14421.890390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001401 eV added-field ion interaction 3.161389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54422E+00 rms(broyden)= 0.54419E+00 rms(prec ) = 0.55838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 13.7382 1.9532 1.9532 2.1231 1.8180 1.8180 1.1903 1.1903 0.7381 0.7381 0.5566 0.5566 0.6504 0.6504 0.5253 0.5253 0.1226 0.3385 0.3385 0.2955 0.2955 0.2528 0.2474 0.2017 0.1987 0.1945 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81225890 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403167.26298627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78643518 PAW double counting = 61937.04062591 -60313.60553063 entropy T*S EENTRO = -0.02900912 eigenvalues EBANDS = -2468.81674367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89776959 eV energy without entropy = -411.86876047 energy(sigma->0) = -411.88809988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13564 total energy-change (2. order) :-0.8776510E+00 (-0.2091124E-01) number of electron 674.0000014 magnetization 8.7517177 augmentation part 200.0345440 magnetization 5.9133936 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.120786 electrons x Angstroem Tr[quadrupol] -14424.112359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction 6.790208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55929E+00 rms(broyden)= 0.55928E+00 rms(prec ) = 0.57331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 15.9230 1.9030 1.9030 2.1002 1.9247 1.9247 1.2045 1.2045 0.7507 0.7507 0.6377 0.6377 0.5574 0.5574 0.5483 0.5483 0.1226 0.3700 0.3413 0.3038 0.3006 0.2643 0.2515 0.2515 0.2017 0.1988 0.1947 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.44205216 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403189.31494774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86269186 PAW double counting = 61916.58899033 -60293.36395818 entropy T*S EENTRO = -0.01595142 eigenvalues EBANDS = -2450.15147769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.77542058 eV energy without entropy = -412.75946916 energy(sigma->0) = -412.77010344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12738 total energy-change (2. order) :-0.7252259E+00 (-0.1409459E-01) number of electron 674.0000014 magnetization 6.5087470 augmentation part 200.0171147 magnetization 5.1423713 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.065348 electrons x Angstroem Tr[quadrupol] -14425.744499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction -2.113857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41635E+00 rms(broyden)= 0.41634E+00 rms(prec ) = 0.41991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 16.2410 1.8905 1.8905 2.0995 1.9380 1.9380 1.2052 1.2052 0.7528 0.7528 0.6350 0.6350 0.5577 0.5577 0.5461 0.5461 0.1226 0.3666 0.3413 0.3001 0.3001 0.2524 0.2520 0.2520 0.2017 0.1990 0.1949 0.1608 0.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53828855 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403207.24959311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03840122 PAW double counting = 61892.87613465 -60269.90791850 entropy T*S EENTRO = 0.01192590 eigenvalues EBANDS = -2422.98506530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50064650 eV energy without entropy = -413.51257239 energy(sigma->0) = -413.50462180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.4265337E+00 (-0.2564263E-02) number of electron 674.0000014 magnetization 6.5245866 augmentation part 200.0222068 magnetization 5.4285085 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.079100 electrons x Angstroem Tr[quadrupol] -14426.351488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction -4.682749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32659E+00 rms(broyden)= 0.32658E+00 rms(prec ) = 0.33770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 16.1806 1.9038 1.9038 2.0789 1.9419 1.9419 1.2012 1.2012 0.7513 0.7513 0.6454 0.6454 0.5575 0.5575 0.5464 0.5464 0.2530 0.2530 0.1226 0.3492 0.3492 0.3048 0.2972 0.2604 0.2508 0.2508 0.1609 0.2017 0.1988 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96933874 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403213.51035505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56709722 PAW double counting = 61883.26383178 -60260.42799379 entropy T*S EENTRO = 0.01351966 eigenvalues EBANDS = -2413.97979886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92718020 eV energy without entropy = -413.94069986 energy(sigma->0) = -413.93168676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.7231342E-01 (-0.3036055E-03) number of electron 674.0000014 magnetization 6.6482800 augmentation part 200.0271752 magnetization 5.5577968 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.059716 electrons x Angstroem Tr[quadrupol] -14426.257746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -4.426072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32212E+00 rms(broyden)= 0.32212E+00 rms(prec ) = 0.33410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 16.8225 2.0519 2.0519 2.0324 2.0324 1.8991 1.1632 1.1632 0.9354 0.9354 0.7408 0.7408 0.6707 0.6707 0.5565 0.5565 0.5506 0.5368 0.4107 0.1226 0.3394 0.3300 0.3043 0.2889 0.2563 0.2473 0.2473 0.2017 0.1987 0.1945 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.22609459 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403212.30091792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47933609 PAW double counting = 61887.91598475 -60265.15584992 entropy T*S EENTRO = 0.01350199 eigenvalues EBANDS = -2415.35482330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99949362 eV energy without entropy = -414.01299561 energy(sigma->0) = -414.00399429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12395 total energy-change (2. order) :-0.2781156E+00 (-0.1979063E-02) number of electron 674.0000014 magnetization 5.3212627 augmentation part 200.0694616 magnetization 4.2461500 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.089594 electrons x Angstroem Tr[quadrupol] -14425.625641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -7.175175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32726E+00 rms(broyden)= 0.32726E+00 rms(prec ) = 0.35827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 18.4779 1.9156 1.9156 2.0744 2.0744 1.8091 1.3513 1.3513 1.1388 1.1388 0.7289 0.7289 0.6391 0.6239 0.6239 0.5572 0.5572 0.4716 0.4716 0.1226 0.3310 0.3310 0.3135 0.2872 0.2677 0.2490 0.2480 0.1609 0.2017 0.1988 0.1943 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47686126 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403195.18236463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07482958 PAW double counting = 61911.08110472 -60288.83032766 entropy T*S EENTRO = 0.01401892 eigenvalues EBANDS = -2429.08891156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27760927 eV energy without entropy = -414.29162819 energy(sigma->0) = -414.28228224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13245 total energy-change (2. order) :-0.9461709E-01 (-0.2816992E-02) number of electron 674.0000014 magnetization 4.3464050 augmentation part 200.1179683 magnetization 3.4707180 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.131606 electrons x Angstroem Tr[quadrupol] -14425.498803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction -10.932385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26873E+00 rms(broyden)= 0.26873E+00 rms(prec ) = 0.32401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 19.3587 2.1289 2.1289 1.7049 1.7049 1.7141 1.7141 1.6917 1.1028 1.1028 0.7275 0.7275 0.5590 0.5590 0.5821 0.5821 0.6195 0.5372 0.4000 0.4000 0.1226 0.3441 0.3441 0.3040 0.2933 0.2632 0.2499 0.2499 0.1609 0.2017 0.1988 0.1946 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.71937951 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403181.30370549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83190041 PAW double counting = 61915.50317244 -60293.67841135 entropy T*S EENTRO = 0.00995269 eigenvalues EBANDS = -2438.63169467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37222636 eV energy without entropy = -414.38217905 energy(sigma->0) = -414.37554392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11046 total energy-change (2. order) :-0.1719457E-01 (-0.7902037E-03) number of electron 674.0000014 magnetization 3.0750841 augmentation part 200.1146917 magnetization 2.3751156 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.176617 electrons x Angstroem Tr[quadrupol] -14426.207281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000913 eV added-field ion interaction -8.347933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18477E+00 rms(broyden)= 0.18477E+00 rms(prec ) = 0.21213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 20.4553 2.5172 2.5172 1.9504 1.9504 1.6044 1.6044 1.3625 1.0503 1.0503 0.7266 0.7266 0.6289 0.6289 0.6345 0.6345 0.5551 0.5551 0.4944 0.4608 0.1226 0.3651 0.3651 0.3218 0.3016 0.2897 0.2553 0.2469 0.2469 0.2017 0.1987 0.1945 0.1609 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.30342523 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403183.70590694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74910321 PAW double counting = 61920.73102201 -60299.02704370 entropy T*S EENTRO = 0.00693133 eigenvalues EBANDS = -2438.62413217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38942092 eV energy without entropy = -414.39635226 energy(sigma->0) = -414.39173137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12270 total energy-change (2. order) :-0.3251783E+00 (-0.1789585E-02) number of electron 674.0000014 magnetization 1.9906634 augmentation part 200.1196825 magnetization 1.5622072 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.142384 electrons x Angstroem Tr[quadrupol] -14426.541497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -8.429162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12875E+00 rms(broyden)= 0.12875E+00 rms(prec ) = 0.14550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 21.2804 2.7286 2.7286 1.9068 1.9068 1.6019 1.6019 1.3434 1.0369 1.0369 0.7388 0.7388 0.6763 0.6763 0.5558 0.5558 0.6044 0.6044 0.5836 0.3995 0.3995 0.1226 0.3874 0.3336 0.3244 0.2918 0.2918 0.2534 0.2455 0.2455 0.2017 0.1987 0.1945 0.1609 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22251628 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403181.63925970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30706277 PAW double counting = 61945.38102249 -60324.02340610 entropy T*S EENTRO = 0.00366877 eigenvalues EBANDS = -2440.14338387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71459926 eV energy without entropy = -414.71826804 energy(sigma->0) = -414.71582219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.1493080E+00 (-0.8871117E-03) number of electron 674.0000014 magnetization 1.5037670 augmentation part 200.1381178 magnetization 1.3035815 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.132289 electrons x Angstroem Tr[quadrupol] -14426.426002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -8.226268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11091E+00 rms(broyden)= 0.11091E+00 rms(prec ) = 0.13307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 21.6995 2.8069 2.8069 1.9212 1.9212 1.6011 1.6011 1.3840 1.0508 1.0508 0.7505 0.7505 0.7121 0.7121 0.5578 0.5578 0.5686 0.5686 0.5784 0.4783 0.4783 0.4150 0.1226 0.3344 0.3344 0.3017 0.2896 0.2603 0.2487 0.2487 0.2333 0.2017 0.1988 0.1945 0.1609 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.42549129 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403171.50884861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06650593 PAW double counting = 61946.74563380 -60325.52993311 entropy T*S EENTRO = 0.00164808 eigenvalues EBANDS = -2450.24158476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86390727 eV energy without entropy = -414.86555535 energy(sigma->0) = -414.86445663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10638 total energy-change (2. order) :-0.9614228E-02 (-0.4141194E-03) number of electron 674.0000014 magnetization 1.0240472 augmentation part 200.1473941 magnetization 0.9255510 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.137792 electrons x Angstroem Tr[quadrupol] -14426.292452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000555 eV added-field ion interaction -5.279481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88651E-01 rms(broyden)= 0.88650E-01 rms(prec ) = 0.10125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 22.2474 2.9365 2.9365 1.9050 1.9050 1.6112 1.6112 1.4769 1.0991 1.0991 0.8168 0.8168 0.7457 0.7457 0.5584 0.5584 0.5981 0.5981 0.5609 0.5609 0.4660 0.4660 0.1226 0.3447 0.3447 0.3182 0.2909 0.2909 0.2536 0.2462 0.2462 0.2017 0.1987 0.1945 0.1609 0.1814 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.37223399 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403161.53293085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00632234 PAW double counting = 61945.61442121 -60324.41668491 entropy T*S EENTRO = 0.00126998 eigenvalues EBANDS = -2463.09533336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87352150 eV energy without entropy = -414.87479147 energy(sigma->0) = -414.87394482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.1420526E+00 (-0.6160219E-03) number of electron 674.0000014 magnetization 0.9791114 augmentation part 200.1607691 magnetization 0.9800224 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.100400 electrons x Angstroem Tr[quadrupol] -14425.666616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -2.648612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69793E-01 rms(broyden)= 0.69792E-01 rms(prec ) = 0.79178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 22.7121 3.1333 3.1333 1.6232 1.6232 1.8426 1.8426 1.5719 1.1361 1.1361 0.8770 0.8770 0.7407 0.7407 0.6663 0.6663 0.5578 0.5578 0.5331 0.5331 0.5071 0.5071 0.3885 0.3885 0.1226 0.3269 0.3106 0.2896 0.2835 0.2540 0.2455 0.2455 0.2017 0.1988 0.1945 0.1609 0.1729 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.00336412 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403143.38719349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79584365 PAW double counting = 61946.97580494 -60325.78148512 entropy T*S EENTRO = 0.00082791 eigenvalues EBANDS = -2483.79991623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01557411 eV energy without entropy = -415.01640202 energy(sigma->0) = -415.01585008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11719 total energy-change (2. order) :-0.1419624E+00 (-0.7172185E-03) number of electron 674.0000014 magnetization 0.5299857 augmentation part 200.1729042 magnetization 0.5274588 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.036463 electrons x Angstroem Tr[quadrupol] -14424.719880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -1.505851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54408E-01 rms(broyden)= 0.54406E-01 rms(prec ) = 0.60607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 23.3643 3.2495 3.2495 1.6338 1.6338 1.8042 1.8042 1.6803 1.0648 1.0648 0.8836 0.8836 0.7864 0.7864 0.7208 0.7208 0.6127 0.6127 0.5581 0.5581 0.6126 0.4481 0.4481 0.1226 0.3532 0.3532 0.3199 0.3021 0.2880 0.2722 0.2529 0.2456 0.2456 0.2017 0.1988 0.1945 0.1609 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.14638142 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403121.38049424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58956063 PAW double counting = 61955.96021367 -60334.79257127 entropy T*S EENTRO = 0.00042318 eigenvalues EBANDS = -2506.85822998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15753649 eV energy without entropy = -415.15795967 energy(sigma->0) = -415.15767755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.7378961E-01 (-0.5747167E-03) number of electron 674.0000014 magnetization 0.4151959 augmentation part 200.1838715 magnetization 0.4783739 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.009850 electrons x Angstroem Tr[quadrupol] -14424.006279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.436186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51524E-01 rms(broyden)= 0.51521E-01 rms(prec ) = 0.61601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 23.5688 3.3200 3.3200 2.1547 1.6355 1.6355 1.7804 1.7804 1.3059 1.0259 1.0259 0.8544 0.8544 0.8155 0.7230 0.7230 0.5581 0.5581 0.6127 0.6127 0.5479 0.4744 0.4744 0.4530 0.1226 0.3688 0.3428 0.3218 0.2978 0.2900 0.2653 0.2533 0.2453 0.2453 0.2017 0.1988 0.1945 0.1609 0.1716 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08845368 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403102.51526421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45095511 PAW double counting = 61962.12930928 -60341.00421734 entropy T*S EENTRO = 0.00032473 eigenvalues EBANDS = -2527.55806746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23132610 eV energy without entropy = -415.23165083 energy(sigma->0) = -415.23143434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12212 total energy-change (2. order) :-0.9914268E-01 (-0.8701804E-03) number of electron 674.0000014 magnetization 0.5365318 augmentation part 200.1973458 magnetization 0.5737302 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.073299 electrons x Angstroem Tr[quadrupol] -14422.831569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 2.808448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43994E-01 rms(broyden)= 0.43992E-01 rms(prec ) = 0.51157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 23.5315 4.6920 2.7395 2.7395 1.6353 1.6353 1.7516 1.7516 1.4794 1.1451 1.1451 0.8656 0.8656 0.7253 0.7253 0.7282 0.6366 0.6366 0.5579 0.5579 0.5860 0.5860 0.4642 0.4642 0.1226 0.3605 0.3605 0.3198 0.3106 0.2881 0.2881 0.2569 0.2501 0.2459 0.2459 0.2017 0.1988 0.1945 0.1609 0.1716 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.46056207 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403076.41735380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28855626 PAW double counting = 61962.42877140 -60341.25612906 entropy T*S EENTRO = -0.00000412 eigenvalues EBANDS = -2556.01205163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33046878 eV energy without entropy = -415.33046466 energy(sigma->0) = -415.33046741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12543 total energy-change (2. order) :-0.7138756E-01 (-0.1065093E-02) number of electron 674.0000014 magnetization 0.5784820 augmentation part 200.2111410 magnetization 0.5461524 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.138979 electrons x Angstroem Tr[quadrupol] -14421.381903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000565 eV added-field ion interaction 3.251673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41661E-01 rms(broyden)= 0.41659E-01 rms(prec ) = 0.43990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 23.3171 6.5290 2.9365 2.9365 1.6355 1.6355 1.7772 1.7772 1.3303 1.3303 1.2376 0.8751 0.8751 0.7267 0.7267 0.7939 0.7939 0.5579 0.5579 0.5905 0.5905 0.5690 0.4958 0.4958 0.4556 0.1226 0.3554 0.3554 0.3210 0.3005 0.2917 0.2806 0.2548 0.2479 0.2479 0.2441 0.2017 0.1988 0.1945 0.1609 0.1716 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90337906 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403047.20075420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14473910 PAW double counting = 61968.25124440 -60347.09064162 entropy T*S EENTRO = -0.00037098 eigenvalues EBANDS = -2585.58663221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40185635 eV energy without entropy = -415.40148536 energy(sigma->0) = -415.40173268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11993 total energy-change (2. order) :-0.6191784E-01 (-0.7640732E-03) number of electron 674.0000014 magnetization 0.3607284 augmentation part 200.2134256 magnetization 0.2801368 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.175312 electrons x Angstroem Tr[quadrupol] -14420.305009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction 3.055635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42382E-01 rms(broyden)= 0.42381E-01 rms(prec ) = 0.46995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 23.2986 8.3978 3.0063 3.0063 1.6353 1.6353 1.7534 1.7534 1.5174 1.5174 1.1518 0.8669 0.8669 0.8735 0.8735 0.7261 0.7261 0.5580 0.5580 0.5968 0.5968 0.5570 0.5570 0.4839 0.4839 0.1226 0.3723 0.3723 0.3247 0.3247 0.3010 0.2889 0.2740 0.2533 0.2467 0.2448 0.2448 0.2017 0.1988 0.1945 0.1609 0.1716 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70700723 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403027.40186424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05146892 PAW double counting = 61969.91727312 -60348.73113481 entropy T*S EENTRO = -0.00040994 eigenvalues EBANDS = -2605.18329456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46377419 eV energy without entropy = -415.46336425 energy(sigma->0) = -415.46363754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.8296450E-01 (-0.4298886E-03) number of electron 674.0000014 magnetization 0.0914588 augmentation part 200.2116189 magnetization 0.0371210 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.175161 electrons x Angstroem Tr[quadrupol] -14420.174811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000898 eV added-field ion interaction 10.369555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37648E-01 rms(broyden)= 0.37648E-01 rms(prec ) = 0.46569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 23.5394 9.3482 2.9913 2.9913 1.6351 1.6351 1.7505 1.7505 1.5273 1.4942 1.4942 0.8818 0.8818 0.8711 0.8711 0.7220 0.7220 0.5582 0.5582 0.5883 0.5883 0.6166 0.6166 0.5397 0.4583 0.4583 0.1226 0.3621 0.3509 0.3180 0.3180 0.2939 0.2939 0.2697 0.2539 0.2452 0.2448 0.2448 0.2017 0.1988 0.1945 0.1609 0.1716 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.02092791 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403018.95124367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96140416 PAW double counting = 61969.45746304 -60348.26604282 entropy T*S EENTRO = -0.00034894 eigenvalues EBANDS = -2620.94607846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54673868 eV energy without entropy = -415.54638975 energy(sigma->0) = -415.54662237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10873 total energy-change (2. order) :-0.4617219E-01 (-0.1424366E-03) number of electron 674.0000014 magnetization -0.2603197 augmentation part 200.2097156 magnetization -0.2541028 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.159062 electrons x Angstroem Tr[quadrupol] -14420.285278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000740 eV added-field ion interaction 12.738529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38047E-01 rms(broyden)= 0.38047E-01 rms(prec ) = 0.49476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 23.9770 6.9358 3.1996 1.5796 1.5796 1.8752 1.8752 1.6466 1.3250 1.1525 1.1525 0.8465 0.8465 0.7491 0.7491 0.6917 0.6917 0.6130 0.6130 0.5638 0.1170 0.4281 0.3875 0.3875 0.3549 0.1631 0.1675 0.1711 0.1945 0.1989 0.2017 0.3176 0.2975 0.2975 0.2713 0.2713 0.2460 0.2460 0.2460 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.39005970 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403018.37174244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91853647 PAW double counting = 61970.23952655 -60349.07431600 entropy T*S EENTRO = -0.00030467 eigenvalues EBANDS = -2623.87185059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59291087 eV energy without entropy = -415.59260621 energy(sigma->0) = -415.59280932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11943 total energy-change (2. order) : 0.2045736E-01 (-0.2697249E-03) number of electron 674.0000014 magnetization -0.2063002 augmentation part 200.2000692 magnetization -0.1199065 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.126250 electrons x Angstroem Tr[quadrupol] -14420.548263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction 6.720689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22772E-01 rms(broyden)= 0.22769E-01 rms(prec ) = 0.25264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 23.9700 7.3235 3.2090 1.5773 1.5773 1.9504 1.9504 1.5586 1.5586 1.2396 1.2396 0.8428 0.8428 0.7523 0.7523 0.6933 0.6933 0.6424 0.6424 0.5705 0.4707 0.4435 0.1171 0.4050 0.3612 0.3301 0.1631 0.1675 0.1709 0.3009 0.3009 0.1945 0.1989 0.2017 0.2762 0.2723 0.2628 0.2498 0.2498 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.37249401 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403030.92581440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98852262 PAW double counting = 61958.88731315 -60337.63990074 entropy T*S EENTRO = 0.00040889 eigenvalues EBANDS = -2605.43265713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57245351 eV energy without entropy = -415.57286240 energy(sigma->0) = -415.57258981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10562 total energy-change (2. order) :-0.3112307E-01 (-0.5335538E-04) number of electron 674.0000014 magnetization -0.1123808 augmentation part 200.1935511 magnetization -0.0376483 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.121199 electrons x Angstroem Tr[quadrupol] -14420.445898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction 5.005351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15306E-01 rms(broyden)= 0.15305E-01 rms(prec ) = 0.16957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 23.8783 9.1349 3.1509 2.1059 2.1059 1.5823 1.5823 1.6145 1.6145 1.1913 1.1913 0.8462 0.8462 0.7565 0.7565 0.8157 0.6956 0.6956 0.6284 0.6284 0.5950 0.5013 0.1184 0.4133 0.3804 0.3606 0.1631 0.1675 0.1708 0.3281 0.1945 0.1989 0.2017 0.3020 0.3020 0.2802 0.2689 0.2689 0.2501 0.2501 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.65719209 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403032.03940924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97348420 PAW double counting = 61962.04921858 -60340.79417975 entropy T*S EENTRO = 0.00039648 eigenvalues EBANDS = -2602.62745905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60357659 eV energy without entropy = -415.60397307 energy(sigma->0) = -415.60370875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.4835644E-01 (-0.9085787E-04) number of electron 674.0000014 magnetization -0.0971301 augmentation part 200.1868379 magnetization -0.0551830 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.114867 electrons x Angstroem Tr[quadrupol] -14420.364744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction 4.058406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88667E-02 rms(broyden)= 0.88660E-02 rms(prec ) = 0.94424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 23.8219 10.0874 3.0684 2.1541 2.1541 1.5813 1.5813 1.5710 1.5710 1.4215 0.8647 0.8647 0.9558 0.9558 0.7460 0.7460 0.7075 0.7075 0.6621 0.6621 0.5907 0.5513 0.4829 0.1210 0.3886 0.3635 0.3635 0.1635 0.1674 0.1707 0.3241 0.1945 0.1989 0.2017 0.3016 0.3016 0.2741 0.2676 0.2676 0.2499 0.2499 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.71029068 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403032.92621938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93982471 PAW double counting = 61965.42069376 -60344.16959897 entropy T*S EENTRO = 0.00024982 eigenvalues EBANDS = -2600.80435375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65193303 eV energy without entropy = -415.65218284 energy(sigma->0) = -415.65201630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) :-0.1984788E-01 (-0.1938206E-04) number of electron 674.0000014 magnetization -0.0536123 augmentation part 200.1876216 magnetization -0.0207739 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.112090 electrons x Angstroem Tr[quadrupol] -14420.321811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction 3.625855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69481E-02 rms(broyden)= 0.69479E-02 rms(prec ) = 0.76296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 23.7495 10.7041 3.0240 1.5775 1.5775 2.1119 2.1119 1.7973 1.5799 1.5799 1.0601 1.0601 0.8386 0.8386 0.7504 0.7504 0.7341 0.7341 0.6709 0.6709 0.5883 0.5883 0.5223 0.4216 0.1246 0.3710 0.3710 0.3436 0.1639 0.1673 0.1705 0.1945 0.1989 0.2017 0.3075 0.3022 0.2998 0.2715 0.2682 0.2682 0.2511 0.2511 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.27775831 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403032.67847506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92019131 PAW double counting = 61965.39665560 -60344.15346334 entropy T*S EENTRO = 0.00022147 eigenvalues EBANDS = -2600.61184930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67178091 eV energy without entropy = -415.67200238 energy(sigma->0) = -415.67185473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9937 total energy-change (2. order) :-0.1415947E-01 (-0.1598705E-04) number of electron 674.0000014 magnetization -0.0070301 augmentation part 200.1882845 magnetization 0.0144452 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.106638 electrons x Angstroem Tr[quadrupol] -14420.533084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction 7.585667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59100E-02 rms(broyden)= 0.59098E-02 rms(prec ) = 0.71691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 14.0206 8.9830 2.2776 1.5538 1.5538 2.0757 1.6069 1.4130 1.4130 1.2079 1.1191 0.8745 0.8745 0.6716 0.6716 0.7206 0.6742 0.6742 0.5675 0.5675 0.5213 0.0722 0.3684 0.3629 0.3629 0.1620 0.1676 0.1715 0.1945 0.1994 0.3242 0.3121 0.2996 0.2915 0.2321 0.2720 0.2426 0.2448 0.2558 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.23760532 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403033.33260622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90869701 PAW double counting = 61964.88067039 -60343.64121196 entropy T*S EENTRO = 0.00019170 eigenvalues EBANDS = -2603.91646673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68594038 eV energy without entropy = -415.68613209 energy(sigma->0) = -415.68600428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.8220971E-02 (-0.1372319E-04) number of electron 674.0000014 magnetization 0.0408685 augmentation part 200.1876806 magnetization 0.0490743 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.097799 electrons x Angstroem Tr[quadrupol] -14420.659342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 8.707647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62443E-02 rms(broyden)= 0.62440E-02 rms(prec ) = 0.83548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2335 13.7472 9.7133 2.5011 1.5586 1.5586 2.1404 1.6453 1.6453 1.3461 1.3461 1.3482 0.8865 0.8865 0.6853 0.6853 0.7154 0.6377 0.6377 0.6498 0.5481 0.5481 0.0722 0.4014 0.3651 0.3651 0.1619 0.1676 0.1716 0.1945 0.1994 0.3405 0.3233 0.3044 0.3023 0.2316 0.2791 0.2672 0.2542 0.2540 0.2427 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.35963802 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403035.01089205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90674857 PAW double counting = 61963.91870217 -60342.67236769 entropy T*S EENTRO = 0.00016256 eigenvalues EBANDS = -2603.37333304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69416135 eV energy without entropy = -415.69432392 energy(sigma->0) = -415.69421554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9362 total energy-change (2. order) :-0.5928314E-02 (-0.9621737E-05) number of electron 674.0000014 magnetization 0.0300849 augmentation part 200.1869563 magnetization 0.0263164 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.091861 electrons x Angstroem Tr[quadrupol] -14420.568472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 5.712291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40730E-02 rms(broyden)= 0.40726E-02 rms(prec ) = 0.52509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 13.7219 9.9959 2.8682 1.5634 1.5634 2.2089 1.8800 1.4059 1.4059 1.4828 1.4828 0.8829 0.8829 0.6873 0.6873 0.7468 0.6098 0.6098 0.6273 0.6273 0.5218 0.5218 0.0716 0.3853 0.3763 0.3763 0.1619 0.1675 0.1719 0.3221 0.3221 0.1947 0.1994 0.2225 0.2967 0.2967 0.2718 0.2420 0.2441 0.2588 0.2512 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.36431466 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403036.37835299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90585437 PAW double counting = 61962.94561820 -60341.69236783 entropy T*S EENTRO = 0.00019450 eigenvalues EBANDS = -2599.02253067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70008967 eV energy without entropy = -415.70028417 energy(sigma->0) = -415.70015450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7873 total energy-change (2. order) :-0.1903616E-02 (-0.3109225E-05) number of electron 674.0000014 magnetization 0.0060536 augmentation part 200.1870762 magnetization 0.0024147 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.087705 electrons x Angstroem Tr[quadrupol] -14420.550174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction 4.407123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30682E-02 rms(broyden)= 0.30679E-02 rms(prec ) = 0.41358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 13.8322 10.0777 3.3492 1.5691 1.5691 2.2459 1.9415 1.4278 1.4278 1.4593 1.4593 0.8749 0.8749 0.8444 0.7013 0.7013 0.6772 0.6772 0.6044 0.6044 0.5554 0.5554 0.0736 0.4061 0.3782 0.3720 0.3464 0.1620 0.1675 0.1716 0.3192 0.3192 0.1947 0.1994 0.2219 0.2992 0.2911 0.2716 0.2513 0.2526 0.2553 0.2422 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.05916909 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403037.17717655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90555498 PAW double counting = 61961.96278834 -60340.70483346 entropy T*S EENTRO = 0.00020530 eigenvalues EBANDS = -2596.92488108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70199328 eV energy without entropy = -415.70219859 energy(sigma->0) = -415.70206172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7035 total energy-change (2. order) :-0.1056011E-02 (-0.1729607E-05) number of electron 674.0000014 magnetization -0.0061083 augmentation part 200.1875865 magnetization -0.0060438 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.083658 electrons x Angstroem Tr[quadrupol] -14420.701825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction 6.450201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23069E-02 rms(broyden)= 0.23065E-02 rms(prec ) = 0.31534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 13.7738 10.5188 3.5286 1.5696 1.5696 2.2798 2.0562 1.4491 1.4491 1.4524 1.4524 1.1833 0.8553 0.8553 0.6844 0.6844 0.6591 0.6591 0.6911 0.6911 0.5714 0.5714 0.0720 0.4525 0.3972 0.3778 0.3704 0.1619 0.1675 0.1720 0.3202 0.3202 0.1945 0.1996 0.2202 0.2991 0.2910 0.2710 0.2710 0.2546 0.2497 0.2497 0.2424 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.10226741 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403037.97062239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90562416 PAW double counting = 61961.14330195 -60339.88369200 entropy T*S EENTRO = 0.00020948 eigenvalues EBANDS = -2598.17731802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70304930 eV energy without entropy = -415.70325878 energy(sigma->0) = -415.70311912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6633 total energy-change (2. order) :-0.6437102E-03 (-0.9717721E-06) number of electron 674.0000014 magnetization -0.0047973 augmentation part 200.1878432 magnetization -0.0024037 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.080595 electrons x Angstroem Tr[quadrupol] -14420.777511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 7.175910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17214E-02 rms(broyden)= 0.17209E-02 rms(prec ) = 0.23684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 10.0590 10.0590 3.0071 1.5701 1.5701 2.1530 2.0779 1.4460 1.3760 1.3760 0.9720 0.9720 0.7705 0.7705 0.6501 0.6501 0.6550 0.6550 0.5547 0.5547 0.0606 0.4587 0.4181 0.3802 0.3532 0.1614 0.1676 0.1739 0.3283 0.1945 0.2171 0.3032 0.2918 0.2721 0.2658 0.2347 0.2581 0.2497 0.2454 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.82799076 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403038.61551962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90623457 PAW double counting = 61960.88996100 -60339.63126492 entropy T*S EENTRO = 0.00022020 eigenvalues EBANDS = -2598.25849511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70369301 eV energy without entropy = -415.70391320 energy(sigma->0) = -415.70376641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6240 total energy-change (2. order) :-0.3991823E-03 (-0.5420526E-06) number of electron 674.0000014 magnetization -0.0080724 augmentation part 200.1877572 magnetization -0.0059923 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.078471 electrons x Angstroem Tr[quadrupol] -14420.818627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 7.455001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16043E-02 rms(broyden)= 0.16039E-02 rms(prec ) = 0.22518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 10.7417 9.5883 3.1911 1.5751 1.5751 2.1744 2.0359 1.7469 1.3634 1.3634 0.9955 0.9955 0.8020 0.8020 0.7723 0.6236 0.6236 0.6468 0.6468 0.5977 0.0610 0.4591 0.4199 0.3866 0.1614 0.1676 0.1741 0.3548 0.1945 0.3329 0.3215 0.2160 0.3040 0.2907 0.2338 0.2720 0.2646 0.2578 0.2498 0.2451 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.10709198 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403039.10407348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90694834 PAW double counting = 61961.04180458 -60339.78511229 entropy T*S EENTRO = 0.00021961 eigenvalues EBANDS = -2598.04815101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70409219 eV energy without entropy = -415.70431179 energy(sigma->0) = -415.70416539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5493 total energy-change (2. order) :-0.3859268E-03 (-0.5254382E-06) number of electron 674.0000014 magnetization -0.0066964 augmentation part 200.1876164 magnetization -0.0040191 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.076524 electrons x Angstroem Tr[quadrupol] -14420.837229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 7.270085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97302E-03 rms(broyden)= 0.97232E-03 rms(prec ) = 0.13492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 10.9212 9.4752 3.4713 1.5718 1.5718 2.1724 1.9922 1.9922 1.3584 1.3584 1.1734 0.9731 0.9731 0.8278 0.8278 0.6173 0.6173 0.6613 0.6613 0.5670 0.5670 0.0611 0.4606 0.4101 0.3871 0.3546 0.1615 0.1676 0.1735 0.1945 0.3280 0.2152 0.3065 0.2987 0.2822 0.2305 0.2696 0.2636 0.2553 0.2474 0.2434 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.92218477 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403039.62628240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90760543 PAW double counting = 61961.18701092 -60339.93220841 entropy T*S EENTRO = 0.00022287 eigenvalues EBANDS = -2597.34019140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70447811 eV energy without entropy = -415.70470099 energy(sigma->0) = -415.70455241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5288 total energy-change (2. order) :-0.2041946E-03 (-0.3475295E-06) number of electron 674.0000014 magnetization -0.0043091 augmentation part 200.1874937 magnetization -0.0019403 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.075350 electrons x Angstroem Tr[quadrupol] -14420.850041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 7.158565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51582E-03 rms(broyden)= 0.51450E-03 rms(prec ) = 0.59457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1932 11.2329 9.2494 3.8092 1.5843 1.5843 2.2284 2.2284 2.0999 1.3837 1.3837 1.2385 0.9592 0.9592 0.8252 0.8252 0.6208 0.6208 0.6611 0.6611 0.6232 0.6232 0.0596 0.4631 0.4183 0.3957 0.1614 0.1677 0.1734 0.3576 0.3462 0.1945 0.3283 0.2160 0.2246 0.3000 0.3000 0.2780 0.2698 0.2629 0.2547 0.2474 0.2435 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.81067021 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403039.97781447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90826974 PAW double counting = 61961.31690183 -60340.06312618 entropy T*S EENTRO = 0.00022517 eigenvalues EBANDS = -2596.87698871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70468231 eV energy without entropy = -415.70490748 energy(sigma->0) = -415.70475737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5419 total energy-change (2. order) :-0.1169752E-03 (-0.2932464E-06) number of electron 674.0000014 magnetization -0.0060176 augmentation part 200.1875034 magnetization -0.0043522 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.075896 electrons x Angstroem Tr[quadrupol] -14420.641127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 2.907969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12596E-02 rms(broyden)= 0.12590E-02 rms(prec ) = 0.18174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 11.4623 9.1862 3.7798 2.5513 1.5727 1.5727 2.1209 2.1209 1.4165 1.4165 1.2294 0.9124 0.9124 0.8515 0.8515 0.7731 0.6221 0.6221 0.6609 0.6609 0.6043 0.0338 0.5143 0.4423 0.4015 0.3721 0.3550 0.1611 0.1678 0.1725 0.3317 0.3193 0.1946 0.2066 0.2925 0.3010 0.2218 0.2744 0.2698 0.2559 0.2586 0.2486 0.2417 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.56007183 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.20476472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90865544 PAW double counting = 61961.33595458 -60340.08256713 entropy T*S EENTRO = 0.00023657 eigenvalues EBANDS = -2592.39956596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70479928 eV energy without entropy = -415.70503586 energy(sigma->0) = -415.70487814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3317 total energy-change (2. order) :-0.2793522E-04 (-0.7037102E-07) number of electron 674.0000014 magnetization -0.0055254 augmentation part 200.1875598 magnetization -0.0037516 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.076281 electrons x Angstroem Tr[quadrupol] -14420.538985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 0.874372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11447E-02 rms(broyden)= 0.11441E-02 rms(prec ) = 0.16814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 10.8426 4.2049 3.5867 2.6521 2.2302 1.3936 1.3936 1.4772 1.4772 1.3384 0.9167 0.9167 0.9591 0.9591 0.6700 0.6700 0.6465 0.6465 0.6398 0.0389 0.4803 0.4580 0.3976 0.3735 0.1676 0.1726 0.1881 0.1950 0.3398 0.3398 0.2209 0.3065 0.2942 0.2867 0.2435 0.2435 0.2527 0.2684 0.2645 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52647291 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.23459468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90852285 PAW double counting = 61961.31404360 -60340.06082227 entropy T*S EENTRO = 0.00023197 eigenvalues EBANDS = -2590.33586171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70482722 eV energy without entropy = -415.70505919 energy(sigma->0) = -415.70490454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2953 total energy-change (2. order) :-0.2474701E-04 (-0.3674966E-07) number of electron 674.0000014 magnetization -0.0056588 augmentation part 200.1875434 magnetization -0.0041343 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.075995 electrons x Angstroem Tr[quadrupol] -14420.483837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -0.262605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51420E-03 rms(broyden)= 0.51290E-03 rms(prec ) = 0.70646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 10.9659 4.4276 3.6320 2.7627 2.2433 1.4203 1.4203 1.4777 1.4777 1.3381 1.0463 1.0463 0.9471 0.9471 0.7752 0.6984 0.6504 0.6504 0.6438 0.0331 0.4715 0.4543 0.4543 0.3979 0.3700 0.3364 0.3364 0.1676 0.1718 0.1873 0.1955 0.2043 0.3047 0.2939 0.2829 0.2685 0.2626 0.2542 0.2448 0.2445 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38949666 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.27952618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90851258 PAW double counting = 61961.29516511 -60340.04198345 entropy T*S EENTRO = 0.00022748 eigenvalues EBANDS = -2589.15392427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70485197 eV energy without entropy = -415.70507945 energy(sigma->0) = -415.70492779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4144 total energy-change (2. order) :-0.5596983E-04 (-0.1229131E-06) number of electron 674.0000014 magnetization -0.0015657 augmentation part 200.1875367 magnetization -0.0001025 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.075138 electrons x Angstroem Tr[quadrupol] -14420.476887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -0.483831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56830E-03 rms(broyden)= 0.56708E-03 rms(prec ) = 0.77687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 10.9638 4.4668 3.9060 2.7912 2.2466 1.2237 1.2237 1.3965 1.3965 1.3690 1.2487 1.1805 1.1805 0.9266 0.9266 0.0232 0.6597 0.6597 0.6518 0.6335 0.5562 0.5562 0.4730 0.3982 0.3783 0.1719 0.1676 0.1874 0.1947 0.1947 0.3413 0.3413 0.3346 0.2939 0.2824 0.2409 0.2438 0.2438 0.2689 0.2618 0.2540 0.3040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16827492 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.34606134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90850983 PAW double counting = 61961.26909645 -60340.01573951 entropy T*S EENTRO = 0.00022236 eigenvalues EBANDS = -2588.86639075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70490794 eV energy without entropy = -415.70513030 energy(sigma->0) = -415.70498206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3416 total energy-change (2. order) :-0.3429274E-04 (-0.6187393E-07) number of electron 674.0000014 magnetization -0.0006190 augmentation part 200.1874828 magnetization -0.0001008 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.074655 electrons x Angstroem Tr[quadrupol] -14420.480729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -0.480719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62753E-03 rms(broyden)= 0.62649E-03 rms(prec ) = 0.91525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 10.9619 4.4126 4.4126 2.9046 2.2686 1.2047 1.2047 1.6049 1.4770 1.4770 1.3018 1.1083 1.1083 0.9169 0.9169 0.7408 0.6705 0.6705 0.6935 0.6331 0.0242 0.5470 0.4857 0.4023 0.3862 0.1719 0.1676 0.1894 0.1894 0.1939 0.3477 0.3477 0.3333 0.3069 0.3030 0.2836 0.2836 0.2439 0.2439 0.2428 0.2676 0.2579 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17138875 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.42005107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90868356 PAW double counting = 61961.28701628 -60340.03345657 entropy T*S EENTRO = 0.00022258 eigenvalues EBANDS = -2588.79592587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70494223 eV energy without entropy = -415.70516481 energy(sigma->0) = -415.70501642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3038 total energy-change (2. order) :-0.2791224E-04 (-0.3759548E-07) number of electron 674.0000014 magnetization -0.0005689 augmentation part 200.1874614 magnetization -0.0002345 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.074219 electrons x Angstroem Tr[quadrupol] -14420.485119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction -0.477912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59769E-03 rms(broyden)= 0.59660E-03 rms(prec ) = 0.88038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 10.9596 4.7000 4.7000 2.8959 2.1958 2.1958 1.1373 1.1373 1.4730 1.4730 1.3352 1.1445 1.1445 0.9181 0.9181 0.8787 0.7079 0.6775 0.6775 0.0253 0.6264 0.5666 0.5459 0.4795 0.3964 0.3835 0.1718 0.1676 0.1806 0.1862 0.1945 0.3485 0.3356 0.3229 0.2223 0.3043 0.2958 0.2862 0.2447 0.2447 0.2439 0.2584 0.2685 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17419738 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.49473056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90879992 PAW double counting = 61961.28080584 -60340.02716773 entropy T*S EENTRO = 0.00022157 eigenvalues EBANDS = -2588.72427665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70497014 eV energy without entropy = -415.70519171 energy(sigma->0) = -415.70504400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2586 total energy-change (2. order) :-0.2008231E-04 (-0.1769556E-07) number of electron 674.0000014 magnetization 0.0003495 augmentation part 200.1874677 magnetization 0.0006780 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.073896 electrons x Angstroem Tr[quadrupol] -14420.499247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -0.255353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49767E-03 rms(broyden)= 0.49636E-03 rms(prec ) = 0.73690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 10.7217 6.7438 4.0506 2.7326 2.3084 2.3084 1.6769 1.2137 1.2137 1.1258 1.1258 0.9778 0.8310 0.7785 0.7785 0.6583 0.6583 0.0231 0.5845 0.4462 0.4128 0.4128 0.3993 0.3704 0.3315 0.3315 0.1758 0.1676 0.1702 0.3219 0.3219 0.2090 0.3040 0.2762 0.2762 0.2570 0.2570 0.2430 0.2430 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39675778 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.53899390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90884446 PAW double counting = 61961.26925000 -60340.01565131 entropy T*S EENTRO = 0.00022366 eigenvalues EBANDS = -2588.90260101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70499022 eV energy without entropy = -415.70521389 energy(sigma->0) = -415.70506478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2645 total energy-change (2. order) :-0.1077914E-04 (-0.2133599E-07) number of electron 674.0000014 magnetization 0.0002196 augmentation part 200.1874608 magnetization 0.0002686 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.073638 electrons x Angstroem Tr[quadrupol] -14420.513010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -0.034755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32664E-03 rms(broyden)= 0.32464E-03 rms(prec ) = 0.48233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 10.7321 7.4620 4.0428 2.6101 2.6101 2.3808 1.7164 1.1578 1.1578 1.1876 1.1876 1.0605 0.9361 0.7743 0.7743 0.6681 0.6681 0.0221 0.5406 0.5406 0.4204 0.4204 0.4242 0.3896 0.3687 0.3363 0.3363 0.1674 0.1710 0.1710 0.2102 0.3213 0.3063 0.3054 0.2758 0.2758 0.2344 0.2547 0.2547 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61735756 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.58388624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90893559 PAW double counting = 61961.26900098 -60340.01542119 entropy T*S EENTRO = 0.00022353 eigenvalues EBANDS = -2589.07839132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70500100 eV energy without entropy = -415.70522453 energy(sigma->0) = -415.70507551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2476 total energy-change (2. order) :-0.1673705E-04 (-0.1407244E-07) number of electron 674.0000014 magnetization -0.0004646 augmentation part 200.1874752 magnetization -0.0003984 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.073391 electrons x Angstroem Tr[quadrupol] -14420.526037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 0.184331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19800E-03 rms(broyden)= 0.19468E-03 rms(prec ) = 0.28985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1830 10.7489 7.4057 4.0131 2.8109 2.8109 2.3288 1.8259 1.3016 1.2421 1.2421 1.1316 1.1316 0.9009 0.7753 0.7753 0.7027 0.7027 0.0180 0.5963 0.5963 0.6020 0.3999 0.3999 0.3625 0.3625 0.3978 0.3755 0.1675 0.1695 0.1725 0.3326 0.2099 0.3197 0.2265 0.3038 0.2887 0.2710 0.2710 0.2536 0.2536 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83644439 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.60599117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90891542 PAW double counting = 61961.25268979 -60339.99911636 entropy T*S EENTRO = 0.00022484 eigenvalues EBANDS = -2589.27536475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70501774 eV energy without entropy = -415.70524258 energy(sigma->0) = -415.70509269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2506 total energy-change (2. order) :-0.1272517E-04 (-0.1270401E-07) number of electron 674.0000014 magnetization -0.0010793 augmentation part 200.1874924 magnetization -0.0008971 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.073208 electrons x Angstroem Tr[quadrupol] -14420.538539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 0.402297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85804E-04 rms(broyden)= 0.77840E-04 rms(prec ) = 0.10152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2016 10.9836 7.1732 4.5892 3.4235 2.9329 2.2923 1.8150 1.3718 1.2530 1.2530 1.1710 1.1710 0.9859 0.7904 0.7904 0.7584 0.6661 0.6661 0.6124 0.6124 0.0159 0.4168 0.4168 0.4085 0.3925 0.3508 0.3508 0.1675 0.1695 0.1721 0.3478 0.2110 0.2110 0.3196 0.3032 0.2888 0.2888 0.2692 0.2692 0.2590 0.2408 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05441150 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.61875347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90887557 PAW double counting = 61961.23014018 -60339.97651211 entropy T*S EENTRO = 0.00022581 eigenvalues EBANDS = -2589.48059806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70503047 eV energy without entropy = -415.70525628 energy(sigma->0) = -415.70510574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2442 total energy-change (2. order) :-0.7741328E-05 (-0.1193998E-07) number of electron 674.0000014 magnetization -0.0010793 augmentation part 200.1874924 magnetization -0.0008971 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.072993 electrons x Angstroem Tr[quadrupol] -14420.550689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction 0.618897 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27101198 Ewald energy TEWEN = 353182.22654679 -Hartree energ DENC = -403040.63006619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90885460 PAW double counting = 61961.21833742 -60339.96469586 entropy T*S EENTRO = 0.00022579 eigenvalues EBANDS = -2589.68588605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70503821 eV energy without entropy = -415.70526399 energy(sigma->0) = -415.70511347 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9405 2 -73.9369 3 -73.9433 4 -73.9330 5 -73.9372 6 -73.9254 7 -73.9379 8 -73.9335 9 -73.9352 10 -73.9355 11 -73.9412 12 -73.9390 13 -73.9330 14 -73.9356 15 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GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.74428 E6 (eV) : -19.9571 E8 (eV) : -17.7872 % E8 : 47.13 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 388841.24477387903.93087************ -472.11744 41.03924 160.56523 Hartree398968.53369398240.85665************ -269.14156 17.60867 160.02678 E(xc) -2990.83573 -2991.49817 -3010.36119 -0.74735 0.06631 -0.05531 Local ************************805541.03883 711.12746 -47.85223 -319.63392 n-local 307.88716 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-.907E+02 0.274E+03 -.340E+01 0.634E+01 0.763E+00 -.662E-05 -.596E-07 0.595E-04 -.436E+02 -.735E+02 -.275E+03 0.455E+02 0.761E+02 0.273E+03 -.239E+01 -.476E+01 0.189E+01 -.919E-05 -.237E-04 0.720E-04 -.393E+02 0.269E+02 -.315E+03 0.487E+02 -.299E+02 0.317E+03 -.819E+01 0.263E+01 -.218E+01 0.297E-05 -.122E-04 0.503E-04 0.261E+02 -.947E+02 -.323E+03 -.270E+02 0.104E+03 0.325E+03 0.595E+00 -.859E+01 -.178E+01 0.289E-05 -.187E-04 0.586E-04 -.137E+02 0.272E+01 -.167E+04 -.155E+02 0.233E+01 0.168E+04 0.295E+02 -.489E+01 -.115E+02 -.117E-04 -.543E-04 0.348E-03 0.179E+03 0.213E+02 -.184E+04 -.212E+03 -.484E+02 0.183E+04 0.327E+02 0.263E+02 0.112E+02 0.397E-04 -.830E-04 0.254E-03 -.322E+03 0.835E+02 -.158E+04 0.365E+03 -.944E+02 0.158E+04 -.425E+02 0.127E+02 0.705E+01 -.607E-04 -.112E-04 0.443E-03 0.189E+03 -.212E+03 -.162E+04 -.224E+03 0.244E+03 0.162E+04 0.363E+02 -.293E+02 -.372E+01 0.698E-05 -.453E-04 0.489E-03 0.208E+02 0.140E+03 -.167E+04 -.281E+02 -.155E+03 0.168E+04 0.645E+01 0.110E+02 -.667E+01 -.100E-04 -.916E-05 0.511E-03 ----------------------------------------------------------------------------------------------- -.494E+02 -.123E+02 0.435E+01 -.284E-12 0.853E-13 0.682E-11 0.494E+02 0.123E+02 -.418E+01 -.476E-04 -.244E-03 -.170E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02306 6.37420 0.02239 -0.006016 0.005406 -0.033827 9.63738 8.77342 0.02047 -0.000593 -0.001996 -0.046276 8.25220 6.37383 0.02348 0.002167 0.007011 -0.025882 6.86623 8.77459 0.02050 -0.001808 -0.000320 -0.036883 12.40914 3.97235 0.02320 0.006414 -0.002345 -0.023980 11.02340 1.57275 0.02163 0.005673 0.001517 -0.018166 9.63782 3.97307 0.02092 0.000099 0.004062 -0.033505 2.70767 1.57315 0.02243 0.003273 0.015142 -0.028650 15.18106 8.77470 0.02318 0.000197 0.001454 -0.028994 13.79473 6.37415 0.02284 -0.007323 0.001188 -0.031430 12.40898 8.77387 0.02177 -0.003424 -0.000797 -0.035707 5.48010 6.37388 0.02359 0.004217 0.002492 -0.024067 8.25226 1.57205 0.02182 -0.001541 0.000679 -0.025926 6.86645 3.97297 0.02360 -0.001158 0.001596 -0.026248 5.48027 1.57243 0.02328 -0.006847 -0.000167 -0.023400 4.09405 3.97296 0.02218 -0.004073 -0.001053 -0.025657 12.40911 7.17162 2.31316 -0.003166 -0.006024 -0.026666 11.02448 4.77230 2.31204 0.004330 -0.011265 -0.031248 9.63777 7.17293 2.31589 0.000100 -0.004843 -0.015511 13.79894 4.77189 2.31803 -0.006884 -0.015985 -0.026979 11.02225 9.57274 2.31282 0.004270 -0.002177 -0.026422 4.09517 2.37530 2.31773 0.013947 0.000776 0.004936 8.25298 9.57417 2.31032 0.002287 0.010079 -0.048445 12.41543 2.37539 2.31895 0.023964 0.003534 0.001108 8.25016 4.77367 2.31424 0.000708 -0.013512 -0.020654 6.86562 7.17190 2.31498 0.011034 -0.006740 -0.019934 5.47801 4.77232 2.31839 0.011667 -0.013502 -0.053398 15.18151 7.16868 2.31475 -0.005827 0.000233 -0.043119 9.63837 2.37192 2.31298 -0.000047 0.001480 -0.011168 13.79535 9.57327 2.31392 -0.005755 0.000715 -0.016620 6.86204 2.37402 2.31535 0.000559 -0.002917 -0.027262 16.56771 9.57100 2.31397 0.004401 0.002078 -0.016992 5.47801 3.16915 4.57438 0.024879 0.000986 0.054837 4.09582 5.56725 4.57005 -0.006631 0.009298 -0.001054 2.72018 3.17089 4.58508 0.000963 -0.005012 0.079780 12.40727 5.56494 4.56238 -0.019509 -0.007485 0.036982 6.86980 0.76854 4.56409 -0.002888 0.002912 0.075119 11.02418 7.96700 4.56369 0.000777 0.005600 0.044058 4.09423 0.76426 4.56308 -0.001057 -0.007159 0.051923 13.79659 7.96970 4.55963 0.000082 0.024656 0.033943 9.63696 5.56304 4.56714 -0.007855 0.004048 0.073511 8.25473 3.16429 4.56041 0.003442 -0.021517 0.063609 6.86788 5.56613 4.56945 0.046866 0.010072 -0.022046 11.02422 3.16503 4.56335 0.013686 -0.004798 0.048016 8.25088 7.96814 4.56313 -0.001950 -0.002730 0.052762 1.32057 0.76759 4.56073 0.014708 0.004969 0.055739 5.47920 7.96787 4.56474 0.006527 0.048953 -0.011515 9.63729 0.76850 4.56730 0.003392 0.004116 0.055309 6.88615 3.94703 6.84677 -0.127162 0.037179 -0.272350 5.48207 1.54419 6.85780 -0.010952 0.023149 0.045082 4.08645 3.96333 6.88472 -0.010986 0.092278 -0.033480 8.25562 1.55885 6.88453 0.014627 -0.048303 -0.052104 5.49324 6.38464 6.84092 0.019138 0.042696 -0.173279 15.17805 8.76650 6.86172 -0.000750 0.010460 0.038396 13.77686 6.37307 6.84306 0.013465 0.018923 -0.039469 12.40804 8.76053 6.86101 0.005031 0.026847 0.014723 2.70362 1.54616 6.85957 0.016914 0.024585 0.041596 12.39705 3.95909 6.86111 0.004596 0.011817 0.035429 11.02394 1.55790 6.86290 -0.012179 0.010463 0.015513 9.64384 3.95746 6.87657 0.075478 0.012008 -0.093213 9.63811 8.75508 6.86221 -0.012219 -0.000881 0.006021 8.26213 6.36132 6.88142 0.034221 0.036666 0.078676 6.87058 8.76223 6.86085 0.016918 0.012051 0.021187 11.02042 6.35939 6.86447 -0.025067 -0.005499 0.010185 7.88597 3.58056 9.33514 -0.051786 1.609373 -0.645066 7.86831 5.32951 9.08693 -0.488480 -2.092671 0.322473 5.48793 4.60932 9.41356 1.139465 -0.359696 0.216420 4.55616 5.80986 9.36843 -0.235500 0.896267 0.128409 7.38031 4.45323 9.46287 0.251972 0.159247 -2.184636 4.59789 4.87126 9.17657 -1.224131 -0.789571 -0.073484 8.85896 3.97317 11.24767 0.650668 1.759556 0.813744 6.43144 5.26388 11.57827 0.664734 2.218348 0.384693 7.43836 4.23097 11.51523 -0.828288 -3.748001 1.550533 ----------------------------------------------------------------------------------- total drift: 0.000534 -0.000141 -0.000840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.4493192208 eV energy without entropy= -453.4495450087 energy(sigma->0) = -453.44939448 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.204 7.793 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.203 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.792 12 0.375 0.214 7.202 7.792 13 0.375 0.214 7.203 7.792 14 0.376 0.214 7.202 7.792 15 0.375 0.214 7.202 7.792 16 0.376 0.214 7.202 7.792 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.838 20 0.366 0.274 7.199 7.839 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.366 0.274 7.197 7.837 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.199 7.839 28 0.366 0.275 7.199 7.839 29 0.366 0.274 7.196 7.836 30 0.366 0.274 7.196 7.837 31 0.366 0.274 7.199 7.838 32 0.366 0.274 7.196 7.836 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.275 7.198 7.839 41 0.365 0.272 7.199 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.840 44 0.366 0.273 7.199 7.838 45 0.366 0.272 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.196 7.838 48 0.366 0.273 7.199 7.838 49 0.369 0.220 7.218 7.807 50 0.375 0.214 7.207 7.795 51 0.354 0.214 7.201 7.769 52 0.376 0.215 7.205 7.796 53 0.371 0.215 7.221 7.807 54 0.376 0.215 7.203 7.794 55 0.376 0.214 7.211 7.802 56 0.376 0.216 7.200 7.793 57 0.375 0.214 7.204 7.793 58 0.375 0.214 7.205 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.208 7.801 61 0.376 0.216 7.200 7.792 62 0.380 0.220 7.210 7.810 63 0.376 0.216 7.201 7.793 64 0.376 0.216 7.200 7.793 65 1.099 0.577 0.325 2.000 66 1.023 0.515 0.270 1.808 67 1.196 0.706 0.375 2.278 68 1.195 0.658 0.370 2.222 69 0.150 0.636 0.000 0.785 70 0.147 0.644 0.000 0.791 71 0.156 0.623 0.000 0.779 72 0.155 0.626 0.000 0.781 73 0.526 0.672 0.126 1.323 -------------------------------------------------- tot 29.34 21.31 462.33 512.98 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): 6173.881 User time (sec): 5206.971 System time (sec): 966.911 Elapsed time (sec): 6179.430 Maximum memory used (kb): 216776. Average memory used (kb): N/A Minor page faults: 178718 Major page faults: 0 Voluntary context switches: 3700