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 12:02:42 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.80 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 2.80 26 2.80 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 2.80 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- 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77 7 2.77 29 2.80 32 2.80 24 2.81 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 2.80 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 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.912 0.914 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.80 30 2.80 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 2.80 28 2.80 20 2.80 11 0.662 0.914 0.001- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.162 0.664 0.001- 3 2.77 9 2.77 4 2.77 10 2.77 16 2.77 14 2.77 28 2.80 26 2.80 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 2.80 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 2.80 31 2.80 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 2.80 21 2.80 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 2.80 1 2.80 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 2.80 7 2.80 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 35 2.77 18 2.77 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 2.80 11 2.80 2 2.80 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 2.80 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 2.77 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 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 2.80 3 2.80 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 2.80 3 2.80 4 2.80 27 0.246 0.497 0.080- 34 2.76 43 2.76 20 2.77 33 2.77 28 2.77 22 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 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.746 0.247 0.080- 42 2.75 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 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 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 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 2.80 4 2.80 6 2.80 33 0.329 0.330 0.157- 35 2.76 22 2.76 31 2.76 27 2.77 34 2.77 43 2.77 39 2.77 37 2.77 42 2.78 49 2.79 50 2.80 51 2.81 34 0.080 0.580 0.157- 27 2.76 20 2.76 35 2.76 28 2.76 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 2.77 24 2.77 46 2.78 44 2.78 51 2.79 58 2.79 57 2.79 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 44 2.77 36 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 2.75 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 2.82 52 2.83 43 0.330 0.580 0.157- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 34 2.77 45 2.77 42 2.77 47 2.77 53 2.78 49 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 59 2.81 60 2.81 45 0.329 0.830 0.157- 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 53 2.77 45 2.77 46 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 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77 47 2.77 59 2.80 54 2.80 52 2.81 49 0.416 0.411 0.236- 65 2.70 52 2.75 60 2.76 42 2.78 62 2.78 50 2.78 33 2.79 43 2.80 51 2.80 53 2.81 50 0.414 0.161 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 37 2.79 39 2.79 51 2.79 33 2.80 51 0.162 0.413 0.237- 58 2.78 55 2.79 57 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 2.83 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 0.913 0.913 0.236- 53 2.76 52 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 2.79 58 2.79 46 2.79 35 2.79 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 52 2.77 60 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 2.82 61 0.413 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.663 0.237- 66 2.44 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 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 2.77 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 0.524 0.374 0.321- 69 0.99 66 1.79 49 2.70 66 0.432 0.558 0.312- 69 1.15 65 1.79 62 2.44 67 0.255 0.480 0.324- 70 0.96 68 1.52 68 0.108 0.605 0.322- 70 0.95 67 1.52 53 2.76 69 0.433 0.460 0.325- 65 0.99 66 1.15 70 0.161 0.508 0.316- 68 0.95 67 0.96 71 0.597 0.412 0.387- 72 0.304 0.549 0.399- 73 0.448 0.441 0.397- 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) 0.662308090 0.663881120 0.000730440 0.412386180 0.913754350 0.000662560 0.412409780 0.663839080 0.000768460 0.162379650 0.913885870 0.000658210 0.912399790 0.413721800 0.000757020 0.912370910 0.163807090 0.000696160 0.662407730 0.413797680 0.000674160 0.162304390 0.163838550 0.000730510 0.912334870 0.913899750 0.000755160 0.912303680 0.663878110 0.000743840 0.662350060 0.913804020 0.000706070 0.162369030 0.663846700 0.000770200 0.662473540 0.163728470 0.000705780 0.412449820 0.413787760 0.000771870 0.412429110 0.163769510 0.000759640 0.162384560 0.413787380 0.000718880 0.745805100 0.746917360 0.079662910 0.745857660 0.497042190 0.079622970 0.495770210 0.747064230 0.079762460 0.996160480 0.496996650 0.079846420 0.495665790 0.996997270 0.079650780 0.245671480 0.247415920 0.079827740 0.245836170 0.997143200 0.079563980 0.996156240 0.247423050 0.079872280 0.495534360 0.497196570 0.079700840 0.245781230 0.746951990 0.079729070 0.245560290 0.497041750 0.079865920 0.996044610 0.746578800 0.079727190 0.745844490 0.247031300 0.079653030 0.745774840 0.997057920 0.079689040 0.495271730 0.247272520 0.079745070 0.995958590 0.996802550 0.079690270 0.329054340 0.330068260 0.157434340 0.079500670 0.579851660 0.157275890 0.080272850 0.330263540 0.157835050 0.829311290 0.579596380 0.157039140 0.579615620 0.080050920 0.157095600 0.579465510 0.829770310 0.157083300 0.329496620 0.079606460 0.157060320 0.829397900 0.830036460 0.156944890 0.579538050 0.579383590 0.157200910 0.579781680 0.329563950 0.156962700 0.329617670 0.579680790 0.157287890 0.829517750 0.329651850 0.157073630 0.329259590 0.829899020 0.157058430 0.079143020 0.079944560 0.156982380 0.079291800 0.829843140 0.157127120 0.829220300 0.080045330 0.157212710 0.415667930 0.411041220 0.235719000 0.414035760 0.160843410 0.236044380 0.162161820 0.412857430 0.236959540 0.663414470 0.162439070 0.237024880 0.163041030 0.665031540 0.235420670 0.912539560 0.912998070 0.236180240 0.910734860 0.663773010 0.235520680 0.662967960 0.912396540 0.236149680 0.163345840 0.161036090 0.236107310 0.912018370 0.412342880 0.236158360 0.913211480 0.162251800 0.236211620 0.663709500 0.412173810 0.236722180 0.413417140 0.911841830 0.236195320 0.413909420 0.662540760 0.236829090 0.163409980 0.912553040 0.236149920 0.662845660 0.662339920 0.236270080 0.523990910 0.373615500 0.321247590 0.432242350 0.558168090 0.312130480 0.255361180 0.479685620 0.324033550 0.108214570 0.604774740 0.322410780 0.433193040 0.460173410 0.325106470 0.160881030 0.507642490 0.315965470 0.597219070 0.412461720 0.387465030 0.304099230 0.549457220 0.399025700 0.448292870 0.440663470 0.396840150 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) 0.66230809 0.66388112 0.00073044 0.41238618 0.91375435 0.00066256 0.41240978 0.66383908 0.00076846 0.16237965 0.91388587 0.00065821 0.91239979 0.41372180 0.00075702 0.91237091 0.16380709 0.00069616 0.66240773 0.41379768 0.00067416 0.16230439 0.16383855 0.00073051 0.91233487 0.91389975 0.00075516 0.91230368 0.66387811 0.00074384 0.66235006 0.91380402 0.00070607 0.16236903 0.66384670 0.00077020 0.66247354 0.16372847 0.00070578 0.41244982 0.41378776 0.00077187 0.41242911 0.16376951 0.00075964 0.16238456 0.41378738 0.00071888 0.74580510 0.74691736 0.07966291 0.74585766 0.49704219 0.07962297 0.49577021 0.74706423 0.07976246 0.99616048 0.49699665 0.07984642 0.49566579 0.99699727 0.07965078 0.24567148 0.24741592 0.07982774 0.24583617 0.99714320 0.07956398 0.99615624 0.24742305 0.07987228 0.49553436 0.49719657 0.07970084 0.24578123 0.74695199 0.07972907 0.24556029 0.49704175 0.07986592 0.99604461 0.74657880 0.07972719 0.74584449 0.24703130 0.07965303 0.74577484 0.99705792 0.07968904 0.49527173 0.24727252 0.07974507 0.99595859 0.99680255 0.07969027 0.32905434 0.33006826 0.15743434 0.07950067 0.57985166 0.15727589 0.08027285 0.33026354 0.15783505 0.82931129 0.57959638 0.15703914 0.57961562 0.08005092 0.15709560 0.57946551 0.82977031 0.15708330 0.32949662 0.07960646 0.15706032 0.82939790 0.83003646 0.15694489 0.57953805 0.57938359 0.15720091 0.57978168 0.32956395 0.15696270 0.32961767 0.57968079 0.15728789 0.82951775 0.32965185 0.15707363 0.32925959 0.82989902 0.15705843 0.07914302 0.07994456 0.15698238 0.07929180 0.82984314 0.15712712 0.82922030 0.08004533 0.15721271 0.41566793 0.41104122 0.23571900 0.41403576 0.16084341 0.23604438 0.16216182 0.41285743 0.23695954 0.66341447 0.16243907 0.23702488 0.16304103 0.66503154 0.23542067 0.91253956 0.91299807 0.23618024 0.91073486 0.66377301 0.23552068 0.66296796 0.91239654 0.23614968 0.16334584 0.16103609 0.23610731 0.91201837 0.41234288 0.23615836 0.91321148 0.16225180 0.23621162 0.66370950 0.41217381 0.23672218 0.41341714 0.91184183 0.23619532 0.41390942 0.66254076 0.23682909 0.16340998 0.91255304 0.23614992 0.66284566 0.66233992 0.23627008 0.52399091 0.37361550 0.32124759 0.43224235 0.55816809 0.31213048 0.25536118 0.47968562 0.32403355 0.10821457 0.60477474 0.32241078 0.43319304 0.46017341 0.32510647 0.16088103 0.50764249 0.31596547 0.59721907 0.41246172 0.38746503 0.30409923 0.54945722 0.39902570 0.44829287 0.44066347 0.39684015 position of ions in cartesian coordinates (Angst): 11.02313447 6.37427885 0.02122104 9.63743503 8.77344580 0.01924897 8.25230403 6.37387520 0.02232562 6.86636689 8.77470859 0.01912259 12.40913043 3.97236499 0.02199326 11.02342069 1.57279976 0.02022513 9.63791427 3.97309355 0.01958597 2.70768313 1.57310183 0.02122308 15.18112182 8.77484186 0.02193922 13.79479371 6.37424994 0.02161035 12.40903473 8.77392271 0.02051304 5.48016966 6.37394836 0.02237617 8.25239789 1.57204489 0.02050461 6.86660111 3.97299831 0.02242468 5.48040799 1.57243894 0.02206937 4.09415066 3.97299466 0.02088520 12.40916460 7.17155434 2.31439964 11.02457697 4.77236876 2.31323929 9.63786713 7.17296452 2.31729181 13.79940667 4.77193151 2.31973105 11.02220059 9.57270574 2.31404723 4.09527258 2.37557300 2.31918835 8.25317372 9.57410689 2.31152548 12.41586105 2.37564146 2.32048234 8.25012356 4.77385104 2.31550160 6.86564229 7.17188684 2.31632175 5.47782799 4.77236453 2.32029757 15.18166805 7.16830364 2.31626713 9.63850824 2.37188006 2.31411260 13.79547065 9.57328807 2.31515878 6.86177048 2.37419614 2.31678658 16.56781705 9.57083613 2.31519451 5.47790902 3.16916247 4.57384722 4.09579425 5.56746691 4.56924387 2.72077622 3.17103745 4.58548881 12.40745393 5.56501583 4.56236571 6.86989822 0.76861184 4.56400601 11.02426546 7.96706997 4.56364866 4.09439022 0.76434434 4.56298104 13.79671608 7.96962542 4.55962752 9.63706359 5.56297272 4.56706552 8.25490216 3.16432031 4.56014494 6.86786903 5.56582630 4.56959250 11.02418808 3.16516429 4.56336773 8.25097112 7.96830578 4.56292613 1.32061931 0.76759062 4.56071669 5.47929365 7.96776925 4.56492174 9.63720917 0.76855816 4.56740834 6.88705467 3.94662730 6.84820537 5.48200007 1.54434388 6.85765845 4.08652603 3.96406571 6.88424605 8.25568217 1.55966467 6.88614434 5.49418816 6.38532464 6.83953817 15.17839278 8.76618435 6.86160551 13.77681774 6.37324082 6.84244370 12.40808303 8.76040874 6.86071767 2.70369429 1.54619391 6.85948672 12.39725769 3.95912524 6.86096984 11.02411833 1.55786659 6.86251717 9.64334503 3.95750191 6.87735017 9.63826322 8.75508267 6.86204362 8.26173322 6.36140933 6.88045617 6.87040158 8.76191138 6.86072464 11.02055089 6.35948096 6.86421558 7.88055305 3.58728288 9.33301716 7.88640395 5.35927132 9.06814313 5.49027664 4.60571902 9.41395602 4.55230220 5.80676678 9.36681064 7.35371561 4.41837182 9.44512693 4.59776223 4.87414793 9.17955884 8.90776834 3.96026628 11.25679347 6.41740582 5.27563359 11.59265882 7.41297354 4.23104642 11.52916332 -------------------------------------------------------------------------------------------------------- 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 4653 (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) : 0.4225489E+04 (-0.2538398E+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 245, dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem Tr[quadrupol] -14412.484495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001563 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65070756 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403585.48006426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71409130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00048728 eigenvalues EBANDS = 2474.21708028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.48877433 eV energy without entropy = 4225.48828705 energy(sigma->0) = 4225.48861190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4327779E+04 (-0.3926674E+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 245, dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem Tr[quadrupol] -14412.484495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001563 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65070756 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403585.48006426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71409130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00084148 eigenvalues EBANDS = -1853.56048366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.29011838 eV energy without entropy = -102.28927690 energy(sigma->0) = -102.28983789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3228792E+03 (-0.3016250E+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 245, dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem Tr[quadrupol] -14412.484495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001563 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65070756 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403585.48006426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71409130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01068698 eigenvalues EBANDS = -2176.45116637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.16927262 eV energy without entropy = -425.17995960 energy(sigma->0) = -425.17283495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.8542854E+01 (-0.8431742E+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 245, dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem Tr[quadrupol] -14412.484495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001563 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65070756 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403585.48006426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71409130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01205226 eigenvalues EBANDS = -2184.99538520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.71212617 eV energy without entropy = -433.72417843 energy(sigma->0) = -433.71614359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.3004218E+00 (-0.2997694E+00) number of electron 674.0000013 magnetization 69.8751971 augmentation part 188.2731214 magnetization 53.6076250 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem Tr[quadrupol] -14412.484495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99216E+01 rms(broyden)= 0.99212E+01 rms(prec ) = 0.99988E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65070756 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403585.48006426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71409130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01203637 eigenvalues EBANDS = -2185.29579111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.01254797 eV energy without entropy = -434.02458434 energy(sigma->0) = -434.01656010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9685 total energy-change (2. order) : 0.4311251E+02 (-0.1082998E+02) number of electron 674.0000014 magnetization 67.4225797 augmentation part 199.8466424 magnetization 51.0650425 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.931156 electrons x Angstroem Tr[quadrupol] -14398.560826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025365 eV added-field ion interaction 19.002068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74989E+01 rms(broyden)= 0.74982E+01 rms(prec ) = 0.81387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 0.8303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.62897379 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402717.63634872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99122786 PAW double counting = 52018.09323399 -50310.06201388 entropy T*S EENTRO = -0.00605038 eigenvalues EBANDS = -2943.44360997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.90003884 eV energy without entropy = -390.89398847 energy(sigma->0) = -390.89802205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.4281821E+03 (-0.4317349E+02) number of electron 674.0000012 magnetization 66.0245660 augmentation part 181.7434896 magnetization 45.5311168 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.894634 electrons x Angstroem Tr[quadrupol] -14417.904251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.390658 eV added-field ion interaction -161.269488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14964E+02 rms(broyden)= 0.14964E+02 rms(prec ) = 0.20260E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5586 0.9793 0.1379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1190.99212506 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403606.26120426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.09077947 PAW double counting = 55425.67643515 -53745.76293161 entropy T*S EENTRO = -0.00939869 eigenvalues EBANDS = -2264.34252926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -819.08217567 eV energy without entropy = -819.07277698 energy(sigma->0) = -819.07904278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9958 total energy-change (2. order) : 0.3277498E+03 (-0.1065019E+02) number of electron 674.0000013 magnetization 62.8308165 augmentation part 194.8173375 magnetization 51.5798711 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.203694 electrons x Angstroem Tr[quadrupol] -14419.746846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042387 eV added-field ion interaction 35.337806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89432E+01 rms(broyden)= 0.89428E+01 rms(prec ) = 0.10089E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6075 1.3469 0.3225 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.94768990 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403454.06392358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.21145953 PAW double counting = 57200.21443221 -55543.17511262 entropy T*S EENTRO = 0.00907060 eigenvalues EBANDS = -2263.01055435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.33238985 eV energy without entropy = -491.34146045 energy(sigma->0) = -491.33541338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) : 0.7489848E+02 (-0.7232303E+01) number of electron 674.0000013 magnetization 59.6561760 augmentation part 200.1255597 magnetization 50.3463517 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.790097 electrons x Angstroem Tr[quadrupol] -14397.018844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018262 eV added-field ion interaction -16.123483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59411E+01 rms(broyden)= 0.59409E+01 rms(prec ) = 0.80569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 1.7711 0.6648 0.3370 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.51052584 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402732.59056743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.58699540 PAW double counting = 60262.54426406 -58639.53381649 entropy T*S EENTRO = -0.00312436 eigenvalues EBANDS = -2830.48273299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43390752 eV energy without entropy = -416.43078316 energy(sigma->0) = -416.43286607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.4906600E+02 (-0.3442552E+01) number of electron 674.0000014 magnetization 57.3988027 augmentation part 200.2105410 magnetization 41.6762082 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.573842 electrons x Angstroem Tr[quadrupol] -14419.268213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.072464 eV added-field ion interaction -50.900275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28259E+01 rms(broyden)= 0.28258E+01 rms(prec ) = 0.36139E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7312 1.9510 0.6292 0.6292 0.3254 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.67953195 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403285.78478164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.34009712 PAW double counting = 61219.77315977 -59593.90633046 entropy T*S EENTRO = 0.01264228 eigenvalues EBANDS = -2202.01677785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.36791036 eV energy without entropy = -367.38055264 energy(sigma->0) = -367.37212445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) :-0.1014144E+02 (-0.1509543E+01) number of electron 674.0000014 magnetization 56.3058645 augmentation part 201.1215263 magnetization 39.0035013 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.358578 electrons x Angstroem Tr[quadrupol] -14420.599160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003762 eV added-field ion interaction 12.666773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33580E+01 rms(broyden)= 0.33573E+01 rms(prec ) = 0.44034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 2.1468 0.6230 0.5048 0.5048 0.3048 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.31528246 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403265.02832196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68153300 PAW double counting = 61938.62726231 -60318.84170523 entropy T*S EENTRO = 0.00106759 eigenvalues EBANDS = -2286.79901850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.50935187 eV energy without entropy = -377.51041946 energy(sigma->0) = -377.50970773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9974 total energy-change (2. order) : 0.5909169E+01 (-0.4474092E+00) number of electron 674.0000014 magnetization 55.0924738 augmentation part 201.2906583 magnetization 39.6795045 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.420968 electrons x Angstroem Tr[quadrupol] -14415.143086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005184 eV added-field ion interaction 13.614696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21388E+01 rms(broyden)= 0.21385E+01 rms(prec ) = 0.25543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6662 2.0690 0.5705 0.5705 0.6284 0.1216 0.4200 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.26178269 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403171.50894158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.72861160 PAW double counting = 62305.28282563 -60689.69161870 entropy T*S EENTRO = -0.00945583 eigenvalues EBANDS = -2370.19793467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.60018239 eV energy without entropy = -371.59072657 energy(sigma->0) = -371.59703045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.4633321E+00 (-0.1643666E+00) number of electron 674.0000014 magnetization 54.0515571 augmentation part 200.8960721 magnetization 38.0685186 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.382366 electrons x Angstroem Tr[quadrupol] -14413.503773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004277 eV added-field ion interaction 7.802930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14208E+01 rms(broyden)= 0.14205E+01 rms(prec ) = 0.16250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6504 2.0656 0.7147 0.7147 0.1216 0.4683 0.4683 0.3177 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.45092400 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403146.59922217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.46989075 PAW double counting = 62048.26913334 -60429.53552265 entropy T*S EENTRO = -0.00914265 eigenvalues EBANDS = -2390.71745939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.13685031 eV energy without entropy = -371.12770766 energy(sigma->0) = -371.13380276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) :-0.2321710E+01 (-0.9169281E-01) number of electron 674.0000014 magnetization 52.5565318 augmentation part 200.8412694 magnetization 36.4869310 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.421867 electrons x Angstroem Tr[quadrupol] -14411.065247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005207 eV added-field ion interaction 12.385080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11374E+01 rms(broyden)= 0.11374E+01 rms(prec ) = 0.11948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 2.0643 0.8488 0.8488 0.4116 0.4116 0.1216 0.4147 0.3791 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.03214393 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403103.61745193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.25214776 PAW double counting = 62057.13232788 -60438.23639677 entropy T*S EENTRO = -0.00296218 eigenvalues EBANDS = -2438.55291743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.45856027 eV energy without entropy = -373.45559809 energy(sigma->0) = -373.45757288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10589 total energy-change (2. order) :-0.4407414E+01 (-0.1082011E+00) number of electron 674.0000014 magnetization 49.4018557 augmentation part 200.8539280 magnetization 33.5989644 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.390269 electrons x Angstroem Tr[quadrupol] -14409.210963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004456 eV added-field ion interaction 23.101529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12065E+01 rms(broyden)= 0.12064E+01 rms(prec ) = 0.13792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6924 1.9885 1.1361 1.1361 0.5279 0.5279 0.6184 0.1216 0.3793 0.2742 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.74934407 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403062.34043469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.34016530 PAW double counting = 62098.36628275 -60479.50437619 entropy T*S EENTRO = -0.00676929 eigenvalues EBANDS = -2492.00473517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.86597476 eV energy without entropy = -377.85920547 energy(sigma->0) = -377.86371833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12131 total energy-change (2. order) :-0.9549151E+01 (-0.3385110E+00) number of electron 674.0000014 magnetization 47.6924059 augmentation part 200.3958077 magnetization 32.0238550 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.329215 electrons x Angstroem Tr[quadrupol] -14408.418495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003171 eV added-field ion interaction 11.629535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12635E+01 rms(broyden)= 0.12635E+01 rms(prec ) = 0.15586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7024 1.9930 1.2207 1.2207 0.8147 0.5806 0.5806 0.1216 0.3439 0.3439 0.3024 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.27863518 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403085.54927112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.79257425 PAW double counting = 62062.04598878 -60440.87168079 entropy T*S EENTRO = 0.00109556 eigenvalues EBANDS = -2463.64701630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.41512598 eV energy without entropy = -387.41622154 energy(sigma->0) = -387.41549116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.1424464E+01 (-0.1245091E+00) number of electron 674.0000014 magnetization 45.8051061 augmentation part 200.1304102 magnetization 30.8951946 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.382331 electrons x Angstroem Tr[quadrupol] -14409.442569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004276 eV added-field ion interaction 8.942939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88679E+00 rms(broyden)= 0.88676E+00 rms(prec ) = 0.10412E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 1.9710 1.4956 1.0245 1.0245 0.6080 0.6080 0.3860 0.3860 0.1216 0.3002 0.2607 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.59093318 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403117.77951601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.04681493 PAW double counting = 62051.43226049 -60429.48355704 entropy T*S EENTRO = -0.00479107 eigenvalues EBANDS = -2430.17628322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83959028 eV energy without entropy = -388.83479921 energy(sigma->0) = -388.83799326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) :-0.2932356E+01 (-0.5974146E-01) number of electron 674.0000014 magnetization 44.4944521 augmentation part 200.1289495 magnetization 30.2083645 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.452066 electrons x Angstroem Tr[quadrupol] -14409.816694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005979 eV added-field ion interaction 21.364409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70100E+00 rms(broyden)= 0.70098E+00 rms(prec ) = 0.78257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 1.9726 1.9726 0.8384 0.8384 0.6502 0.6502 0.4801 0.4801 0.1216 0.3620 0.2736 0.2736 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.01070111 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403111.94835588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.78496747 PAW double counting = 62033.90540170 -60412.10300590 entropy T*S EENTRO = -0.00354363 eigenvalues EBANDS = -2448.95266009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.77194676 eV energy without entropy = -391.76840313 energy(sigma->0) = -391.77076555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.1864821E+01 (-0.2308543E-01) number of electron 674.0000014 magnetization 42.1600290 augmentation part 200.2247439 magnetization 28.3971772 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.495767 electrons x Angstroem Tr[quadrupol] -14409.557526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007190 eV added-field ion interaction 29.346385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66012E+00 rms(broyden)= 0.66011E+00 rms(prec ) = 0.72692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 2.0908 2.0908 0.8785 0.8785 0.7914 0.7914 0.5774 0.5774 0.1216 0.3488 0.3488 0.2975 0.2428 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.99146504 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403091.50564478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.28851851 PAW double counting = 61992.06763625 -60370.33333669 entropy T*S EENTRO = -0.00891368 eigenvalues EBANDS = -2477.67104135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.63676824 eV energy without entropy = -393.62785456 energy(sigma->0) = -393.63379701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2107967E+01 (-0.4239168E-01) number of electron 674.0000014 magnetization 40.3253056 augmentation part 200.3285677 magnetization 27.4423076 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.579471 electrons x Angstroem Tr[quadrupol] -14408.933264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009823 eV added-field ion interaction 36.030066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65544E+00 rms(broyden)= 0.65544E+00 rms(prec ) = 0.71708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7448 2.2995 2.0301 1.1215 1.1215 0.7446 0.7446 0.5984 0.5984 0.3857 0.3857 0.1216 0.2885 0.2885 0.2444 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.67251326 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403065.70502986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.80114212 PAW double counting = 61940.11188779 -60318.43722830 entropy T*S EENTRO = -0.01435439 eigenvalues EBANDS = -2510.70821405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.74473497 eV energy without entropy = -395.73038058 energy(sigma->0) = -395.73995017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.1675145E+01 (-0.3240796E-01) number of electron 674.0000014 magnetization 37.6838319 augmentation part 200.3370405 magnetization 25.5092157 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.631603 electrons x Angstroem Tr[quadrupol] -14408.712264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011670 eV added-field ion interaction 37.387057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63001E+00 rms(broyden)= 0.63000E+00 rms(prec ) = 0.68147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7721 2.3497 2.3497 1.3647 1.3647 0.6433 0.6433 0.6670 0.6670 0.1216 0.4495 0.3864 0.3864 0.2998 0.2511 0.1989 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.02765766 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403057.70810561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.61892790 PAW double counting = 61907.72126683 -60285.94907843 entropy T*S EENTRO = -0.01467951 eigenvalues EBANDS = -2520.65041774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.41988045 eV energy without entropy = -397.40520094 energy(sigma->0) = -397.41498728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11879 total energy-change (2. order) :-0.2527805E+01 (-0.4994837E-01) number of electron 674.0000014 magnetization 31.6879876 augmentation part 200.2917098 magnetization 20.3930707 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.645905 electrons x Angstroem Tr[quadrupol] -14408.888889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012205 eV added-field ion interaction 38.233653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55695E+00 rms(broyden)= 0.55695E+00 rms(prec ) = 0.59471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 3.2723 2.6162 1.5265 1.5265 0.7486 0.7486 0.7128 0.5885 0.5885 0.3929 0.3929 0.1216 0.3548 0.2965 0.2478 0.2000 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.87371918 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403058.04818102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.67760340 PAW double counting = 61849.64693353 -60227.45161902 entropy T*S EENTRO = -0.01471377 eigenvalues EBANDS = -2522.16597598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.94768523 eV energy without entropy = -399.93297145 energy(sigma->0) = -399.94278063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13742 total energy-change (2. order) :-0.5147804E+01 (-0.2075217E+00) number of electron 674.0000014 magnetization 22.8441217 augmentation part 200.1293493 magnetization 13.5877364 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.555927 electrons x Angstroem Tr[quadrupol] -14409.365772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009041 eV added-field ion interaction 24.614166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45516E+00 rms(broyden)= 0.45514E+00 rms(prec ) = 0.46946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 6.1686 2.3632 1.5965 1.5965 0.7774 0.7774 0.7932 0.5967 0.5967 0.5289 0.1216 0.3696 0.3696 0.3071 0.2931 0.2481 0.2001 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.25739596 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403067.43421857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.72565933 PAW double counting = 61678.83267669 -60055.37152646 entropy T*S EENTRO = -0.01209432 eigenvalues EBANDS = -2501.62793062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.09548954 eV energy without entropy = -405.08339522 energy(sigma->0) = -405.09145810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14444 total energy-change (2. order) :-0.4381569E+01 (-0.2870954E+00) number of electron 674.0000014 magnetization 20.2918006 augmentation part 200.0251406 magnetization 14.5801816 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.394488 electrons x Angstroem Tr[quadrupol] -14410.216579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004553 eV added-field ion interaction 13.935298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57189E+00 rms(broyden)= 0.57186E+00 rms(prec ) = 0.61044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 6.8222 2.3886 1.6009 1.6009 0.7961 0.7961 0.7629 0.5974 0.5974 0.5162 0.3688 0.3688 0.1216 0.3063 0.2925 0.2482 0.2009 0.1978 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.58301634 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403066.15357576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28673106 PAW double counting = 61529.55474636 -59905.59087660 entropy T*S EENTRO = -0.02855086 eigenvalues EBANDS = -2493.66309772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47705873 eV energy without entropy = -409.44850787 energy(sigma->0) = -409.46754177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11341 total energy-change (2. order) :-0.7613664E+00 (-0.2215965E-01) number of electron 674.0000014 magnetization 20.9310209 augmentation part 199.9867378 magnetization 16.3859921 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.333302 electrons x Angstroem Tr[quadrupol] -14410.651996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003250 eV added-field ion interaction 9.785017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55233E+00 rms(broyden)= 0.55232E+00 rms(prec ) = 0.58522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 6.6903 2.3542 1.5965 1.5965 0.7873 0.7873 0.7809 0.5980 0.5980 0.5470 0.3721 0.3721 0.1216 0.3122 0.2950 0.2485 0.2089 0.1979 0.1979 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43403775 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403069.39037534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63872226 PAW double counting = 61490.66595189 -59866.59519898 entropy T*S EENTRO = -0.02869960 eigenvalues EBANDS = -2486.49741154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.23842510 eV energy without entropy = -410.20972550 energy(sigma->0) = -410.22885856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) : 0.1138455E+00 (-0.2192463E-02) number of electron 674.0000014 magnetization 22.7628993 augmentation part 199.9971781 magnetization 17.8827227 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.353389 electrons x Angstroem Tr[quadrupol] -14410.465751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003653 eV added-field ion interaction 11.429096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56370E+00 rms(broyden)= 0.56370E+00 rms(prec ) = 0.60550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 6.5475 2.3174 1.5800 1.5800 0.7135 0.7868 0.7868 0.8031 0.5993 0.5993 0.5643 0.3799 0.3799 0.1216 0.3215 0.3010 0.2684 0.2469 0.1993 0.1993 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.07771378 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403067.01834106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73076546 PAW double counting = 61506.10137776 -59882.13515470 entropy T*S EENTRO = -0.02914313 eigenvalues EBANDS = -2490.38634613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12457955 eV energy without entropy = -410.09543642 energy(sigma->0) = -410.11486518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) : 0.4915477E+00 (-0.8175690E-02) number of electron 674.0000014 magnetization 25.0006296 augmentation part 200.0327476 magnetization 19.0839800 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.408201 electrons x Angstroem Tr[quadrupol] -14409.762992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004875 eV added-field ion interaction 13.201809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56124E+00 rms(broyden)= 0.56124E+00 rms(prec ) = 0.61644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 6.2882 2.3286 1.5628 1.5640 1.5640 0.8096 0.8096 0.7829 0.6034 0.6034 0.4557 0.4557 0.1216 0.3823 0.3823 0.3630 0.2974 0.2674 0.2489 0.1997 0.1984 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.84920488 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403058.24590192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18106999 PAW double counting = 61540.81724638 -59917.09136062 entropy T*S EENTRO = -0.02822841 eigenvalues EBANDS = -2500.64961065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63303188 eV energy without entropy = -409.60480347 energy(sigma->0) = -409.62362241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) : 0.3714473E+00 (-0.5643347E-02) number of electron 674.0000014 magnetization 29.2092842 augmentation part 200.0498240 magnetization 22.0083341 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.454940 electrons x Angstroem Tr[quadrupol] -14409.288315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006055 eV added-field ion interaction 14.713407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49071E+00 rms(broyden)= 0.49070E+00 rms(prec ) = 0.52393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0301 6.4172 3.8226 2.2811 1.5107 1.5107 0.8892 0.8892 0.7712 0.6583 0.6583 0.5996 0.5996 0.5397 0.3713 0.3713 0.1216 0.3171 0.2956 0.2506 0.2461 0.1994 0.1986 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35962269 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403053.47569077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58855648 PAW double counting = 61554.53493506 -59930.78411223 entropy T*S EENTRO = -0.02090263 eigenvalues EBANDS = -2506.99854165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.26158460 eV energy without entropy = -409.24068196 energy(sigma->0) = -409.25461705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12568 total energy-change (2. order) : 0.5517513E-01 (-0.1464775E-01) number of electron 674.0000014 magnetization 30.8877014 augmentation part 200.0647368 magnetization 21.7954798 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.516284 electrons x Angstroem Tr[quadrupol] -14408.531566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007798 eV added-field ion interaction 16.697363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53652E+00 rms(broyden)= 0.53651E+00 rms(prec ) = 0.54947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 6.3273 4.3222 2.2899 1.5018 1.5018 0.8970 0.8970 0.7729 0.6681 0.6681 0.5939 0.5939 0.5525 0.3727 0.3727 0.1216 0.3177 0.2969 0.2506 0.2474 0.1990 0.1990 0.1753 0.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.34183598 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403044.31649191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98192495 PAW double counting = 61590.44913626 -59966.93033862 entropy T*S EENTRO = -0.00760640 eigenvalues EBANDS = -2518.25941819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20640947 eV energy without entropy = -409.19880307 energy(sigma->0) = -409.20387400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) : 0.4730265E-01 (-0.2278378E-02) number of electron 674.0000014 magnetization 27.0884559 augmentation part 200.0814855 magnetization 17.5190463 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.544471 electrons x Angstroem Tr[quadrupol] -14408.045821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008673 eV added-field ion interaction 17.608978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58148E+00 rms(broyden)= 0.58148E+00 rms(prec ) = 0.59166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 7.0244 2.2153 1.6887 1.6887 1.5322 1.5322 0.8812 0.8812 0.7775 0.7030 0.7030 0.6051 0.6051 0.5385 0.3720 0.3720 0.1216 0.3183 0.2968 0.2560 0.2486 0.2326 0.1996 0.1984 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.25257581 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403036.82638715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12412779 PAW double counting = 61603.41551347 -59979.99094972 entropy T*S EENTRO = -0.00862416 eigenvalues EBANDS = -2526.65991132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.15910681 eV energy without entropy = -409.15048265 energy(sigma->0) = -409.15623209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11515 total energy-change (2. order) :-0.1023099E+01 (-0.6573333E-02) number of electron 674.0000014 magnetization 18.4145178 augmentation part 200.0408928 magnetization 10.0418848 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.460412 electrons x Angstroem Tr[quadrupol] -14409.380513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006201 eV added-field ion interaction 14.890385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49996E+00 rms(broyden)= 0.49996E+00 rms(prec ) = 0.51282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 10.0180 2.2766 2.2766 2.1326 1.6313 1.6313 0.9376 0.9376 0.7336 0.7336 0.7487 0.6022 0.6022 0.5894 0.4517 0.3703 0.3703 0.1216 0.3162 0.2927 0.2511 0.2448 0.1986 0.1994 0.2034 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.53645470 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403057.03285433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93795340 PAW double counting = 61586.12851806 -59962.64055696 entropy T*S EENTRO = -0.00977685 eigenvalues EBANDS = -2503.63649198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18220549 eV energy without entropy = -410.17242864 energy(sigma->0) = -410.17894654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15032 total energy-change (2. order) :-0.1571462E+01 (-0.5130727E-01) number of electron 674.0000014 magnetization 6.2106111 augmentation part 199.9592647 magnetization 2.0246957 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.200593 electrons x Angstroem Tr[quadrupol] -14412.384321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001177 eV added-field ion interaction 2.896506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60528E+00 rms(broyden)= 0.60526E+00 rms(prec ) = 0.61709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 14.3560 2.4167 2.4167 2.1723 1.7075 1.7075 1.0349 1.0349 0.7435 0.7435 0.6019 0.6019 0.6345 0.6345 0.4882 0.3681 0.3681 0.1216 0.3153 0.2917 0.2917 0.2498 0.2446 0.1994 0.1986 0.1730 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54759948 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403100.03289287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22897423 PAW double counting = 61544.75915751 -59921.35978453 entropy T*S EENTRO = -0.02610027 eigenvalues EBANDS = -2448.40516932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75366731 eV energy without entropy = -411.72756704 energy(sigma->0) = -411.74496722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15548 total energy-change (2. order) :-0.1243800E+01 (-0.6626953E-01) number of electron 674.0000014 magnetization 4.4110073 augmentation part 199.9203453 magnetization 3.3403068 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.114969 electrons x Angstroem Tr[quadrupol] -14416.918488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction -1.317100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38808E+00 rms(broyden)= 0.38804E+00 rms(prec ) = 0.39578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 15.0503 2.4175 2.4175 2.1483 1.7179 1.7179 1.0028 1.0028 0.7443 0.7443 0.6023 0.6023 0.6472 0.6472 0.4779 0.3667 0.3667 0.1216 0.3120 0.2833 0.2833 0.2464 0.2362 0.2362 0.1733 0.2000 0.1980 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33478428 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403151.39872256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98637522 PAW double counting = 61435.79037680 -59812.15388696 entropy T*S EENTRO = 0.01223576 eigenvalues EBANDS = -2393.10317840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99746738 eV energy without entropy = -413.00970314 energy(sigma->0) = -413.00154597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.5902904E+00 (-0.2367692E-02) number of electron 674.0000014 magnetization 4.6734452 augmentation part 199.9335888 magnetization 3.9335371 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.154114 electrons x Angstroem Tr[quadrupol] -14417.406181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000695 eV added-field ion interaction -1.765548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33482E+00 rms(broyden)= 0.33481E+00 rms(prec ) = 0.34052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2362 15.0501 2.4437 2.4437 2.1051 1.7348 1.7348 0.9682 0.9682 0.7310 0.7310 0.7057 0.6000 0.6000 0.6059 0.4634 0.4634 0.4976 0.3684 0.3684 0.1216 0.3158 0.2887 0.2827 0.2495 0.2446 0.1995 0.1986 0.1730 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88602779 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403153.70443618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34584507 PAW double counting = 61434.09695364 -59810.63745357 entropy T*S EENTRO = 0.00632850 eigenvalues EBANDS = -2390.11557147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58775775 eV energy without entropy = -413.59408625 energy(sigma->0) = -413.58986725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.7886263E-01 (-0.8332855E-03) number of electron 674.0000014 magnetization 4.0037270 augmentation part 199.9505498 magnetization 3.2546738 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.146790 electrons x Angstroem Tr[quadrupol] -14417.235012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000630 eV added-field ion interaction -1.681643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31595E+00 rms(broyden)= 0.31595E+00 rms(prec ) = 0.32550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 16.9704 2.5128 2.5128 1.9170 1.8644 1.8644 1.0678 1.0678 0.9375 0.9375 0.7012 0.7012 0.6983 0.6037 0.6037 0.5292 0.5292 0.3686 0.3686 0.1216 0.3193 0.2977 0.2977 0.2501 0.2446 0.1731 0.1995 0.1986 0.1967 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96999798 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403147.87346065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22060556 PAW double counting = 61454.38868263 -59831.18912459 entropy T*S EENTRO = 0.00641548 eigenvalues EBANDS = -2395.72428525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66662038 eV energy without entropy = -413.67303585 energy(sigma->0) = -413.66875887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12903 total energy-change (2. order) :-0.3628843E+00 (-0.4715038E-02) number of electron 674.0000014 magnetization 2.1000914 augmentation part 200.0065377 magnetization 1.5459364 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.135007 electrons x Angstroem Tr[quadrupol] -14417.294673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -6.783158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27508E+00 rms(broyden)= 0.27508E+00 rms(prec ) = 0.29767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 19.3822 2.4597 2.4597 2.0381 2.0381 1.6113 1.2437 1.2437 1.0128 1.0128 0.7199 0.7199 0.6020 0.6020 0.6273 0.5266 0.5266 0.3717 0.3717 0.3822 0.1216 0.3151 0.2923 0.2726 0.2501 0.2445 0.1995 0.1986 0.1920 0.1731 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.86857986 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403137.66850279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70288322 PAW double counting = 61495.56206880 -59873.10667029 entropy T*S EENTRO = 0.00400133 eigenvalues EBANDS = -2399.92641327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02950467 eV energy without entropy = -414.03350600 energy(sigma->0) = -414.03083845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12493 total energy-change (2. order) :-0.8976782E-01 (-0.3693991E-02) number of electron 674.0000014 magnetization 0.8792787 augmentation part 200.0525923 magnetization 0.7378350 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.196706 electrons x Angstroem Tr[quadrupol] -14417.806074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001132 eV added-field ion interaction -6.361735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19299E+00 rms(broyden)= 0.19299E+00 rms(prec ) = 0.20738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 21.2961 2.3198 2.3198 2.3047 2.3047 1.4922 1.3707 1.3707 1.0788 1.0788 0.7432 0.7432 0.6025 0.6025 0.6204 0.5904 0.5904 0.4644 0.3693 0.3693 0.1216 0.3305 0.3157 0.2949 0.2618 0.2496 0.2442 0.1995 0.1986 0.1927 0.1730 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.28940344 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403131.15636163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41255924 PAW double counting = 61506.33836136 -59884.39663389 entropy T*S EENTRO = 0.00305628 eigenvalues EBANDS = -2406.14420575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11927249 eV energy without entropy = -414.12232876 energy(sigma->0) = -414.12029125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11133 total energy-change (2. order) :-0.2476368E+00 (-0.1631562E-02) number of electron 674.0000014 magnetization 0.5142309 augmentation part 200.0644813 magnetization 0.6329404 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.195438 electrons x Angstroem Tr[quadrupol] -14417.731314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001117 eV added-field ion interaction -10.985637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16053E+00 rms(broyden)= 0.16053E+00 rms(prec ) = 0.17316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 22.1493 2.2669 2.2669 2.4201 2.4201 1.5565 1.4397 1.4397 1.1023 1.1023 0.7608 0.7608 0.6037 0.6037 0.6458 0.6167 0.6167 0.4372 0.4372 0.3669 0.3669 0.1216 0.3154 0.3072 0.2934 0.2491 0.2474 0.2409 0.1995 0.1986 0.1926 0.1730 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.66551637 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403125.43759745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04176215 PAW double counting = 61515.33637744 -59893.65586927 entropy T*S EENTRO = 0.00248929 eigenvalues EBANDS = -2406.85413628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36690929 eV energy without entropy = -414.36939858 energy(sigma->0) = -414.36773905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) :-0.2064778E+00 (-0.1004018E-02) number of electron 674.0000014 magnetization 0.6498796 augmentation part 200.0717883 magnetization 0.8422457 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.176966 electrons x Angstroem Tr[quadrupol] -14417.335176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000916 eV added-field ion interaction -12.059312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12802E+00 rms(broyden)= 0.12802E+00 rms(prec ) = 0.14017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 22.4084 2.4884 2.4884 2.2538 2.2538 1.6645 1.4489 1.4489 1.0947 1.0947 0.7768 0.7768 0.6051 0.6051 0.6801 0.6456 0.6456 0.5024 0.5024 0.3705 0.3705 0.1216 0.3516 0.3146 0.2872 0.2872 0.2503 0.2466 0.2423 0.1995 0.1986 0.1927 0.1730 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.59204235 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403114.28150636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76396487 PAW double counting = 61522.44694255 -59900.87875531 entropy T*S EENTRO = 0.00250452 eigenvalues EBANDS = -2416.75312814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57338704 eV energy without entropy = -414.57589156 energy(sigma->0) = -414.57422188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.1375116E+00 (-0.6250231E-03) number of electron 674.0000014 magnetization 0.6572902 augmentation part 200.0835719 magnetization 0.8180243 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.151870 electrons x Angstroem Tr[quadrupol] -14416.868067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000675 eV added-field ion interaction -10.802269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11805E+00 rms(broyden)= 0.11805E+00 rms(prec ) = 0.13279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 22.5832 2.5670 2.5670 2.2496 2.2496 1.7998 1.4276 1.4276 1.0562 1.0562 0.7718 0.7718 0.7660 0.7660 0.6041 0.6041 0.6925 0.5204 0.5204 0.3712 0.3712 0.3863 0.1216 0.3144 0.2939 0.2939 0.2558 0.2491 0.2438 0.1995 0.1986 0.2066 0.1927 0.1730 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.84932708 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403100.97965012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58431143 PAW double counting = 61527.96868115 -59906.44106131 entropy T*S EENTRO = 0.00187370 eigenvalues EBANDS = -2431.22892901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71089861 eV energy without entropy = -414.71277231 energy(sigma->0) = -414.71152318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.7132544E-01 (-0.6136159E-03) number of electron 674.0000014 magnetization 0.7785239 augmentation part 200.0951677 magnetization 0.9123187 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.125772 electrons x Angstroem Tr[quadrupol] -14416.357338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction -8.945930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98723E-01 rms(broyden)= 0.98722E-01 rms(prec ) = 0.11283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 22.5382 2.6803 2.6803 2.2515 2.2515 1.8779 1.4323 1.4323 0.9959 0.9959 0.9824 0.9824 0.7446 0.7446 0.6030 0.6030 0.6787 0.5308 0.5308 0.4601 0.3691 0.3691 0.1216 0.3456 0.3161 0.2945 0.2945 0.2498 0.2468 0.2401 0.1995 0.1986 0.1927 0.1694 0.1731 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70587776 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403085.60631923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46500729 PAW double counting = 61531.41883615 -59909.90498432 entropy T*S EENTRO = 0.00185280 eigenvalues EBANDS = -2448.39704298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78222405 eV energy without entropy = -414.78407685 energy(sigma->0) = -414.78284165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11563 total energy-change (2. order) :-0.1157383E+00 (-0.7431154E-03) number of electron 674.0000014 magnetization 1.2542489 augmentation part 200.1130642 magnetization 1.3295882 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.085279 electrons x Angstroem Tr[quadrupol] -14415.629209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction -5.811326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72904E-01 rms(broyden)= 0.72902E-01 rms(prec ) = 0.82736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 22.3562 2.7978 2.7978 2.2449 2.2449 1.9328 1.4581 1.4581 1.1185 1.1185 1.0302 1.0302 0.7516 0.7516 0.6032 0.6032 0.6727 0.5665 0.5665 0.4843 0.4274 0.3689 0.3689 0.1216 0.3243 0.3134 0.2935 0.2780 0.2506 0.2457 0.2406 0.1995 0.1986 0.1927 0.1730 0.1698 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.84073208 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403064.28041056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27331062 PAW double counting = 61538.16563200 -59916.70049997 entropy T*S EENTRO = 0.00117358 eigenvalues EBANDS = -2472.73244857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89796235 eV energy without entropy = -414.89913593 energy(sigma->0) = -414.89835354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12252 total energy-change (2. order) :-0.1299064E+00 (-0.1142796E-02) number of electron 674.0000014 magnetization 1.4104410 augmentation part 200.1371692 magnetization 1.3393020 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.017238 electrons x Angstroem Tr[quadrupol] -14414.465525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.071814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52312E-01 rms(broyden)= 0.52309E-01 rms(prec ) = 0.56145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 22.4289 2.8657 2.8657 2.2467 2.2467 2.4354 1.4780 1.4780 1.3333 1.3333 1.0278 1.0278 0.7559 0.7559 0.6037 0.6037 0.6810 0.6200 0.6200 0.5274 0.5274 0.3694 0.3694 0.1216 0.3697 0.3137 0.3013 0.2950 0.2772 0.2501 0.2460 0.2393 0.1995 0.1986 0.1927 0.1730 0.1698 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58044797 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403033.49790360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03560605 PAW double counting = 61550.40951172 -59929.02995102 entropy T*S EENTRO = 0.00049971 eigenvalues EBANDS = -2508.06062805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02786875 eV energy without entropy = -415.02836846 energy(sigma->0) = -415.02803532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12044 total energy-change (2. order) :-0.1066259E+00 (-0.9959707E-03) number of electron 674.0000014 magnetization 1.3553816 augmentation part 200.1583485 magnetization 1.1918812 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.050624 electrons x Angstroem Tr[quadrupol] -14413.261250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction 2.845613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50250E-01 rms(broyden)= 0.50247E-01 rms(prec ) = 0.54983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 22.4660 3.5355 2.7397 2.7397 2.2546 2.2546 1.4456 1.4456 1.4373 1.4373 1.0206 1.0206 0.7584 0.7584 0.7187 0.7187 0.6036 0.6036 0.6124 0.6124 0.4743 0.4743 0.3693 0.3693 0.1216 0.3562 0.3154 0.2961 0.2961 0.2754 0.2501 0.2457 0.2392 0.1995 0.1986 0.1927 0.1730 0.1698 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49780842 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -403003.31786975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83405634 PAW double counting = 61552.89195794 -59931.50889417 entropy T*S EENTRO = 0.00062922 eigenvalues EBANDS = -2542.06673110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13449464 eV energy without entropy = -415.13512386 energy(sigma->0) = -415.13470438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12099 total energy-change (2. order) :-0.6673029E-01 (-0.9378924E-03) number of electron 674.0000014 magnetization 0.9346050 augmentation part 200.1773139 magnetization 0.7264790 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.114122 electrons x Angstroem Tr[quadrupol] -14411.962533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction 5.393353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47444E-01 rms(broyden)= 0.47441E-01 rms(prec ) = 0.48926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 22.5375 5.7900 2.4721 2.4721 2.2661 2.2661 1.6300 1.4305 1.4305 1.3283 1.3283 1.0098 1.0098 0.7567 0.7567 0.7765 0.6036 0.6036 0.6102 0.6102 0.5318 0.5318 0.3695 0.3695 0.1216 0.3782 0.3148 0.3148 0.2943 0.2943 0.2676 0.2500 0.2458 0.2393 0.1995 0.1986 0.1927 0.1730 0.1697 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.04524324 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402973.27659024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67577965 PAW double counting = 61558.00032947 -59936.64734740 entropy T*S EENTRO = 0.00060482 eigenvalues EBANDS = -2574.53379293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20122493 eV energy without entropy = -415.20182975 energy(sigma->0) = -415.20142653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12031 total energy-change (2. order) :-0.7331576E-01 (-0.8883000E-03) number of electron 674.0000014 magnetization 0.5887285 augmentation part 200.1886179 magnetization 0.4253726 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.164648 electrons x Angstroem Tr[quadrupol] -14410.663301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction 4.833692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49209E-01 rms(broyden)= 0.49207E-01 rms(prec ) = 0.54693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 22.6596 6.9518 2.5208 2.5208 2.2679 2.2679 1.9573 1.4499 1.4499 1.2972 1.2972 1.0111 1.0111 0.7582 0.7582 0.7661 0.6036 0.6036 0.6314 0.6314 0.5498 0.5498 0.1216 0.3692 0.3692 0.4096 0.3714 0.3181 0.3088 0.2919 0.2832 0.2663 0.2500 0.2457 0.2391 0.1995 0.1986 0.1927 0.1730 0.1698 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.48516960 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402946.94003159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53121496 PAW double counting = 61567.95710363 -59946.68868346 entropy T*S EENTRO = -0.00034150 eigenvalues EBANDS = -2600.15352079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27454069 eV energy without entropy = -415.27419919 energy(sigma->0) = -415.27442686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.6464159E-01 (-0.2896563E-03) number of electron 674.0000014 magnetization 0.2563518 augmentation part 200.1910847 magnetization 0.1549452 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.180307 electrons x Angstroem Tr[quadrupol] -14410.169331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000951 eV added-field ion interaction 4.217496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36387E-01 rms(broyden)= 0.36386E-01 rms(prec ) = 0.40376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 22.8087 7.8998 2.5788 2.5788 2.2688 2.2688 2.1129 1.4774 1.4774 1.3105 1.3105 1.0260 1.0260 0.7582 0.7582 0.7954 0.7954 0.6036 0.6036 0.6079 0.5791 0.5791 0.5076 0.1216 0.3692 0.3692 0.3902 0.3371 0.3180 0.2950 0.2950 0.2784 0.2556 0.2498 0.2457 0.2392 0.1995 0.1986 0.1927 0.1730 0.1698 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.86881540 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402937.50910268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45043308 PAW double counting = 61570.57926086 -59949.33010850 entropy T*S EENTRO = -0.00037339 eigenvalues EBANDS = -2608.93265551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33918228 eV energy without entropy = -415.33880889 energy(sigma->0) = -415.33905782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.5890747E-01 (-0.2052601E-03) number of electron 674.0000014 magnetization 0.2525593 augmentation part 200.1872265 magnetization 0.2210199 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.180404 electrons x Angstroem Tr[quadrupol] -14409.942669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000952 eV added-field ion interaction 3.681507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25782E-01 rms(broyden)= 0.25781E-01 rms(prec ) = 0.28437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 22.7553 9.0435 2.5340 2.5340 2.2704 2.2704 2.3084 1.4856 1.4856 1.4643 1.4643 1.0259 1.0259 0.8814 0.8814 0.7580 0.7580 0.6036 0.6036 0.6250 0.5814 0.5814 0.4927 0.4927 0.3693 0.3693 0.1216 0.3772 0.3199 0.3127 0.2992 0.2943 0.2711 0.2511 0.2486 0.2456 0.2389 0.1995 0.1986 0.1927 0.1730 0.1698 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33282584 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402934.27835967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39854150 PAW double counting = 61571.04216254 -59949.78572882 entropy T*S EENTRO = -0.00018758 eigenvalues EBANDS = -2611.64189202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39808975 eV energy without entropy = -415.39790217 energy(sigma->0) = -415.39802722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.6113914E-01 (-0.1686139E-03) number of electron 674.0000014 magnetization 0.1205403 augmentation part 200.1851286 magnetization 0.0878558 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.186943 electrons x Angstroem Tr[quadrupol] -14409.639461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001022 eV added-field ion interaction 3.814948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23462E-01 rms(broyden)= 0.23461E-01 rms(prec ) = 0.25659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 22.9973 9.9603 2.6078 2.6078 2.2678 2.2678 2.4438 1.6454 1.6454 1.4489 1.4489 1.0165 1.0165 0.9900 0.9900 0.7570 0.7570 0.6036 0.6036 0.6001 0.6001 0.6149 0.5502 0.5502 0.1216 0.3693 0.3693 0.3966 0.3667 0.3185 0.3089 0.2935 0.2935 0.2710 0.2501 0.2390 0.2452 0.2465 0.1995 0.1986 0.1927 0.1730 0.1698 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.46619600 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402929.70325955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34140517 PAW double counting = 61574.45134503 -59953.20910971 entropy T*S EENTRO = -0.00021269 eigenvalues EBANDS = -2616.34014161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45922889 eV energy without entropy = -415.45901620 energy(sigma->0) = -415.45915799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.4271923E-01 (-0.8607576E-04) number of electron 674.0000014 magnetization -0.1495882 augmentation part 200.1799890 magnetization -0.1604752 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.177149 electrons x Angstroem Tr[quadrupol] -14409.593944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000918 eV added-field ion interaction 4.143616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20084E-01 rms(broyden)= 0.20083E-01 rms(prec ) = 0.22610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 23.6012 8.3475 2.8282 2.0806 2.0806 2.1961 2.1961 1.5730 1.5730 1.1136 1.0000 1.0000 0.8589 0.8589 0.6679 0.6679 0.5786 0.5786 0.5967 0.5967 0.5351 0.4253 0.3815 0.3496 0.1646 0.1673 0.1727 0.1753 0.1933 0.2008 0.1985 0.3132 0.3040 0.2939 0.2680 0.2680 0.2598 0.2414 0.2489 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.79496905 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402930.10089922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31100948 PAW double counting = 61572.86130415 -59951.60487522 entropy T*S EENTRO = -0.00024165 eigenvalues EBANDS = -2616.29776317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50194812 eV energy without entropy = -415.50170647 energy(sigma->0) = -415.50186757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11831 total energy-change (2. order) : 0.2205568E-01 (-0.1424959E-03) number of electron 674.0000014 magnetization 0.0403514 augmentation part 200.1659654 magnetization 0.0854010 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.140316 electrons x Angstroem Tr[quadrupol] -14410.015058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000576 eV added-field ion interaction 3.700710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14843E-01 rms(broyden)= 0.14839E-01 rms(prec ) = 0.16701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 23.1291 9.3849 2.8520 2.0942 2.0942 2.2275 2.2275 1.5461 1.5461 1.5096 0.8822 0.8822 0.9549 0.9549 0.6745 0.6745 0.5894 0.5894 0.5956 0.5956 0.5124 0.5124 0.3914 0.3740 0.1635 0.1749 0.1725 0.1674 0.3276 0.1934 0.2006 0.1987 0.3091 0.2979 0.2979 0.2712 0.2712 0.2546 0.2413 0.2493 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35240533 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402941.36219930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38312101 PAW double counting = 61563.96975025 -59942.62432685 entropy T*S EENTRO = 0.00011657 eigenvalues EBANDS = -2604.73330792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47989244 eV energy without entropy = -415.48000902 energy(sigma->0) = -415.47993130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.2970343E-01 (-0.4862417E-04) number of electron 674.0000014 magnetization 0.1190240 augmentation part 200.1627997 magnetization 0.1213851 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.139034 electrons x Angstroem Tr[quadrupol] -14409.968143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000566 eV added-field ion interaction 4.081732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72762E-02 rms(broyden)= 0.72755E-02 rms(prec ) = 0.92236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 22.8187 10.4858 2.8493 2.1205 2.1205 2.3129 2.3129 1.6668 1.5574 1.5574 0.9013 0.9013 0.9930 0.9930 0.7804 0.7804 0.6272 0.6272 0.5873 0.5873 0.5542 0.5542 0.3979 0.3853 0.3609 0.1626 0.1674 0.1723 0.1739 0.1932 0.2004 0.1987 0.3100 0.3100 0.2953 0.2769 0.2769 0.2627 0.2581 0.2408 0.2496 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73343718 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402941.18837897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36184750 PAW double counting = 61564.50078071 -59943.14132238 entropy T*S EENTRO = 0.00009958 eigenvalues EBANDS = -2605.31060797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50959588 eV energy without entropy = -415.50969545 energy(sigma->0) = -415.50962907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11037 total energy-change (2. order) :-0.3358760E-01 (-0.4167326E-04) number of electron 674.0000014 magnetization 0.0350240 augmentation part 200.1588250 magnetization 0.0187853 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.128986 electrons x Angstroem Tr[quadrupol] -14409.996857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction 3.786748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77336E-02 rms(broyden)= 0.77330E-02 rms(prec ) = 0.92342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 23.0295 10.9069 2.8409 2.0932 2.0932 2.3816 2.3816 1.6207 1.6207 1.4531 1.3892 0.8892 0.8892 0.8806 0.8806 0.7875 0.6405 0.6405 0.5762 0.5762 0.5688 0.5688 0.4112 0.4112 0.3795 0.3527 0.1559 0.1733 0.1712 0.1675 0.1933 0.1991 0.1991 0.3129 0.2977 0.2977 0.2801 0.2801 0.2625 0.2407 0.2507 0.2482 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.43853242 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402942.70972480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33708760 PAW double counting = 61564.51525886 -59943.14750998 entropy T*S EENTRO = 0.00009705 eigenvalues EBANDS = -2603.51147309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54318347 eV energy without entropy = -415.54328052 energy(sigma->0) = -415.54321582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9716 total energy-change (2. order) :-0.1326174E-01 (-0.1161324E-04) number of electron 674.0000014 magnetization -0.0421468 augmentation part 200.1591859 magnetization -0.0430979 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.121353 electrons x Angstroem Tr[quadrupol] -14410.048880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000431 eV added-field ion interaction 3.562644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44448E-02 rms(broyden)= 0.44443E-02 rms(prec ) = 0.58123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 23.2800 11.3938 2.0758 2.0758 2.7137 2.3851 2.3851 1.7294 1.7294 1.6138 1.6138 0.8801 0.8801 0.9140 0.9140 0.7765 0.7765 0.6121 0.6121 0.5850 0.5850 0.5598 0.5598 0.4314 0.3853 0.3717 0.1559 0.1733 0.1712 0.1675 0.3300 0.1933 0.1992 0.1992 0.3102 0.3028 0.2945 0.2787 0.2787 0.2408 0.2456 0.2456 0.2513 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.21448398 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402943.75499813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32463427 PAW double counting = 61563.43527569 -59942.06882627 entropy T*S EENTRO = 0.00013531 eigenvalues EBANDS = -2602.24169854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55644521 eV energy without entropy = -415.55658052 energy(sigma->0) = -415.55649031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9317 total energy-change (2. order) :-0.4785060E-02 (-0.8542913E-05) number of electron 674.0000014 magnetization -0.0033144 augmentation part 200.1611525 magnetization 0.0097464 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.115172 electrons x Angstroem Tr[quadrupol] -14410.093327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction 3.381189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44303E-02 rms(broyden)= 0.44300E-02 rms(prec ) = 0.49753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 14.9096 7.3297 2.1045 2.1045 2.6819 2.4453 1.8394 1.8394 1.3203 1.3203 0.8198 0.8198 0.8273 0.8273 0.7905 0.6773 0.6773 0.6014 0.6014 0.4998 0.4619 0.1328 0.3835 0.1674 0.1709 0.1731 0.3563 0.1939 0.1988 0.3440 0.2284 0.3147 0.3060 0.3015 0.2937 0.2741 0.2430 0.2493 0.2466 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.03307195 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402944.52129632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31893459 PAW double counting = 61562.21902556 -59940.85683306 entropy T*S EENTRO = 0.00018235 eigenvalues EBANDS = -2601.28886380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56123027 eV energy without entropy = -415.56141262 energy(sigma->0) = -415.56129105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8516 total energy-change (2. order) :-0.5274865E-03 (-0.4645663E-05) number of electron 674.0000014 magnetization 0.0228818 augmentation part 200.1618994 magnetization 0.0272529 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.113835 electrons x Angstroem Tr[quadrupol] -14410.308414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction 7.417636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26629E-02 rms(broyden)= 0.26625E-02 rms(prec ) = 0.30678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 15.1573 8.2808 2.6565 2.6565 2.0668 2.0668 1.8788 1.8788 1.4408 1.4408 0.8224 0.8224 0.8241 0.8241 0.8054 0.6767 0.6767 0.6364 0.6364 0.4920 0.4920 0.1330 0.3989 0.3753 0.3652 0.1674 0.1709 0.1732 0.1941 0.1987 0.3130 0.3130 0.3151 0.3015 0.2923 0.2738 0.2281 0.2493 0.2468 0.2468 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06952765 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402945.13366173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32146919 PAW double counting = 61561.69195144 -59940.32747688 entropy T*S EENTRO = 0.00019935 eigenvalues EBANDS = -2604.71831523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56175776 eV energy without entropy = -415.56195711 energy(sigma->0) = -415.56182421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7514 total energy-change (2. order) :-0.1406173E-02 (-0.2468158E-05) number of electron 674.0000014 magnetization 0.0210513 augmentation part 200.1609327 magnetization 0.0185531 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.109063 electrons x Angstroem Tr[quadrupol] -14410.412387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction 8.733710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31977E-02 rms(broyden)= 0.31974E-02 rms(prec ) = 0.43149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 15.7643 8.2788 3.0130 2.5882 2.0666 2.0666 1.8768 1.8768 1.5146 1.5146 0.8258 0.8258 0.9168 0.8539 0.8539 0.6804 0.6804 0.7036 0.6126 0.5303 0.5303 0.1292 0.4124 0.4124 0.3712 0.3582 0.1673 0.1707 0.1730 0.1940 0.1988 0.2259 0.3168 0.3024 0.3024 0.2989 0.2884 0.2739 0.2499 0.2430 0.2467 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.38563304 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402945.99821212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32355211 PAW double counting = 61561.79249626 -59940.42659433 entropy T*S EENTRO = 0.00018572 eigenvalues EBANDS = -2605.17477306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56316393 eV energy without entropy = -415.56334965 energy(sigma->0) = -415.56322583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6999 total energy-change (2. order) :-0.7817674E-03 (-0.1533498E-05) number of electron 674.0000014 magnetization 0.0117379 augmentation part 200.1608708 magnetization 0.0071635 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.105366 electrons x Angstroem Tr[quadrupol] -14410.479646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction 9.066326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20595E-02 rms(broyden)= 0.20591E-02 rms(prec ) = 0.27499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 15.7644 8.8260 3.6084 2.0639 2.0639 2.5399 1.8963 1.8963 1.6315 1.6315 1.0881 0.8536 0.8536 0.8343 0.8343 0.8366 0.6794 0.6794 0.6230 0.5896 0.5896 0.5035 0.1203 0.4105 0.3775 0.3561 0.3561 0.1673 0.1729 0.1704 0.1938 0.1986 0.2193 0.3143 0.3041 0.2930 0.2881 0.2864 0.2742 0.2504 0.2416 0.2474 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71827185 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402946.91392785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32552782 PAW double counting = 61561.50087294 -59940.13351094 entropy T*S EENTRO = 0.00018562 eigenvalues EBANDS = -2604.59591360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56394570 eV energy without entropy = -415.56413131 energy(sigma->0) = -415.56400757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6862 total energy-change (2. order) :-0.6965439E-03 (-0.1227077E-05) number of electron 674.0000014 magnetization 0.0162601 augmentation part 200.1609344 magnetization 0.0123356 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.101745 electrons x Angstroem Tr[quadrupol] -14410.533969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction 9.058386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12717E-02 rms(broyden)= 0.12710E-02 rms(prec ) = 0.13990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 16.2078 9.8832 3.6604 2.0147 2.0147 2.5310 1.8975 1.8975 1.6993 1.6993 1.2028 0.8818 0.8818 0.8313 0.7807 0.7807 0.6572 0.6572 0.6620 0.6620 0.6056 0.5119 0.5119 0.0945 0.4112 0.3774 0.3648 0.1673 0.1728 0.1703 0.1935 0.1985 0.3288 0.2185 0.3149 0.3039 0.2953 0.2858 0.2781 0.2720 0.2503 0.2417 0.2460 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71035377 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402947.91723219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32757523 PAW double counting = 61561.23331966 -59939.86670483 entropy T*S EENTRO = 0.00019335 eigenvalues EBANDS = -2603.58669570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56464224 eV energy without entropy = -415.56483560 energy(sigma->0) = -415.56470669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5725 total energy-change (2. order) :-0.1520433E-03 (-0.3409109E-06) number of electron 674.0000014 magnetization 0.0140594 augmentation part 200.1608243 magnetization 0.0096523 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.100616 electrons x Angstroem Tr[quadrupol] -14410.545777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 8.957805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10230E-02 rms(broyden)= 0.10224E-02 rms(prec ) = 0.11511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 13.3291 8.8081 3.6069 1.8605 1.8605 2.2685 2.0407 2.0407 1.2475 1.2475 0.9367 0.9367 0.8503 0.8503 0.7389 0.7389 0.6619 0.6028 0.5096 0.5096 0.0995 0.4242 0.3933 0.3844 0.3630 0.3421 0.1673 0.1702 0.1729 0.1937 0.2062 0.3118 0.3021 0.2924 0.2721 0.2655 0.2409 0.2481 0.2481 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.60978014 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402948.26702800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32850788 PAW double counting = 61561.31352326 -59939.94826066 entropy T*S EENTRO = 0.00019155 eigenvalues EBANDS = -2603.13605691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56479428 eV energy without entropy = -415.56498583 energy(sigma->0) = -415.56485813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5589 total energy-change (2. order) :-0.4337382E-04 (-0.2167217E-06) number of electron 674.0000014 magnetization 0.0037401 augmentation part 200.1609285 magnetization 0.0005379 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.099835 electrons x Angstroem Tr[quadrupol] -14410.543194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction 8.590462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83909E-03 rms(broyden)= 0.83828E-03 rms(prec ) = 0.95016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 13.4703 9.2971 3.6160 1.8927 1.8927 2.1182 2.1161 2.1161 1.3921 1.3921 1.0865 0.7527 0.7527 0.8812 0.8156 0.8156 0.7489 0.6231 0.5416 0.5416 0.4951 0.0996 0.4221 0.3878 0.3729 0.3365 0.1674 0.1702 0.1729 0.1936 0.2063 0.3115 0.3016 0.2949 0.2793 0.2721 0.2549 0.2394 0.2454 0.2454 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.24244122 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402948.56876441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32886242 PAW double counting = 61561.39592716 -59940.03265287 entropy T*S EENTRO = 0.00019876 eigenvalues EBANDS = -2602.46539841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56483766 eV energy without entropy = -415.56503642 energy(sigma->0) = -415.56490391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5619 total energy-change (2. order) :-0.2265441E-03 (-0.2645440E-06) number of electron 674.0000014 magnetization 0.0013375 augmentation part 200.1610717 magnetization 0.0004764 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.098989 electrons x Angstroem Tr[quadrupol] -14410.537621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction 8.222329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49443E-03 rms(broyden)= 0.49307E-03 rms(prec ) = 0.63951E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 13.7520 9.3885 3.5864 1.9193 1.9193 2.3290 2.3290 1.8256 1.8256 1.1210 1.1210 0.8850 0.8850 0.8657 0.8657 0.7313 0.7313 0.6667 0.5615 0.5233 0.5233 0.0966 0.4402 0.4250 0.3886 0.3645 0.3433 0.1673 0.1699 0.1729 0.1937 0.2061 0.2102 0.3129 0.3028 0.2936 0.2733 0.2733 0.2408 0.2455 0.2473 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.87431368 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402948.79242644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32881880 PAW double counting = 61561.35731326 -59939.99497964 entropy T*S EENTRO = 0.00019831 eigenvalues EBANDS = -2601.87285064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56506420 eV energy without entropy = -415.56526251 energy(sigma->0) = -415.56513031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3908 total energy-change (2. order) :-0.1049119E-03 (-0.1406672E-06) number of electron 674.0000014 magnetization 0.0033085 augmentation part 200.1610143 magnetization 0.0029636 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.098519 electrons x Angstroem Tr[quadrupol] -14410.529144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction 7.889324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32719E-03 rms(broyden)= 0.32516E-03 rms(prec ) = 0.43925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 13.7389 9.4802 3.6019 2.4345 2.4345 1.9108 1.9108 1.8300 1.8300 1.2900 1.2900 0.9284 0.8788 0.8788 0.7010 0.7010 0.7996 0.7519 0.5978 0.5978 0.5390 0.4811 0.0996 0.4257 0.3917 0.3787 0.3633 0.3442 0.1673 0.1699 0.1729 0.1937 0.2059 0.2088 0.3125 0.3029 0.2933 0.2727 0.2727 0.2407 0.2455 0.2473 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.54131091 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402948.97200160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32909678 PAW double counting = 61561.35908643 -59939.99668135 entropy T*S EENTRO = 0.00019889 eigenvalues EBANDS = -2601.36072764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56516911 eV energy without entropy = -415.56536800 energy(sigma->0) = -415.56523541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4516 total energy-change (2. order) :-0.6920467E-04 (-0.1607326E-06) number of electron 674.0000014 magnetization 0.0015391 augmentation part 200.1609530 magnetization 0.0007959 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.099685 electrons x Angstroem Tr[quadrupol] -14410.280042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction 2.926538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11916E-02 rms(broyden)= 0.11910E-02 rms(prec ) = 0.17299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 13.7668 9.5342 3.6203 1.9449 1.9449 2.4467 2.4467 1.9475 1.6543 1.4456 1.4456 0.9550 0.8424 0.8424 0.8281 0.8281 0.6631 0.6631 0.6707 0.0435 0.5614 0.5333 0.4915 0.4915 0.4067 0.3923 0.3648 0.3504 0.3455 0.1674 0.1696 0.1729 0.1934 0.2041 0.2053 0.3124 0.3031 0.2933 0.2730 0.2698 0.2500 0.2470 0.2403 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57851851 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402949.13872832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32946418 PAW double counting = 61561.37579416 -59940.01326273 entropy T*S EENTRO = 0.00020569 eigenvalues EBANDS = -2596.23177826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56523832 eV energy without entropy = -415.56544401 energy(sigma->0) = -415.56530688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2884 total energy-change (2. order) :-0.1674129E-04 (-0.3206865E-07) number of electron 674.0000014 magnetization -0.0019793 augmentation part 200.1609272 magnetization -0.0022308 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.100010 electrons x Angstroem Tr[quadrupol] -14410.161878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction 0.548948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10909E-02 rms(broyden)= 0.10903E-02 rms(prec ) = 0.16152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 11.6873 3.4870 2.3161 2.3161 2.7484 2.3110 1.8966 1.8966 1.3064 1.3064 1.0928 0.9663 0.9663 0.6665 0.6665 0.8291 0.6741 0.0495 0.6312 0.5596 0.5596 0.4886 0.4266 0.3882 0.3736 0.3627 0.3534 0.1672 0.1697 0.1882 0.1937 0.2086 0.3119 0.3053 0.2940 0.2773 0.2699 0.2404 0.2499 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20092591 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402949.19922279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32955614 PAW double counting = 61561.37243428 -59940.01003317 entropy T*S EENTRO = 0.00020560 eigenvalues EBANDS = -2593.79366950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56525506 eV energy without entropy = -415.56546066 energy(sigma->0) = -415.56532359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2953 total energy-change (2. order) :-0.2956469E-04 (-0.3204733E-07) number of electron 674.0000014 magnetization -0.0008221 augmentation part 200.1609511 magnetization -0.0002916 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.099631 electrons x Angstroem Tr[quadrupol] -14410.103118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction -0.642175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21218E-03 rms(broyden)= 0.20889E-03 rms(prec ) = 0.26269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 11.6947 3.6806 3.1510 2.3190 2.3190 2.4482 1.9016 1.9016 1.4866 1.4866 0.9477 0.9477 0.9199 0.9199 0.7093 0.7093 0.0326 0.6722 0.6312 0.5805 0.5805 0.5306 0.4789 0.1672 0.1697 0.1886 0.1931 0.2008 0.4009 0.3712 0.3712 0.3577 0.2403 0.2451 0.2501 0.2696 0.2765 0.3119 0.3054 0.2973 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00980514 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402949.20789587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32937302 PAW double counting = 61561.32499477 -59939.96258878 entropy T*S EENTRO = 0.00020144 eigenvalues EBANDS = -2592.59372281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56528462 eV energy without entropy = -415.56548607 energy(sigma->0) = -415.56535177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3939 total energy-change (2. order) :-0.4222250E-04 (-0.9602942E-07) number of electron 674.0000014 magnetization -0.0010237 augmentation part 200.1608927 magnetization -0.0007326 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.098787 electrons x Angstroem Tr[quadrupol] -14410.095221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction -0.931474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67312E-03 rms(broyden)= 0.67208E-03 rms(prec ) = 0.98415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 11.6999 3.8809 3.1827 2.3343 2.3343 2.4520 1.9129 1.9129 1.5007 1.5007 0.9546 0.9546 0.9256 0.9256 0.7147 0.7147 0.0183 0.6720 0.6720 0.6219 0.6219 0.5308 0.4668 0.1672 0.1697 0.1882 0.1933 0.2014 0.3961 0.3675 0.3675 0.3678 0.3306 0.2404 0.2452 0.2501 0.2689 0.2754 0.3106 0.2912 0.3011 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72051162 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402949.35288478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32963232 PAW double counting = 61561.31177578 -59939.94942659 entropy T*S EENTRO = 0.00019651 eigenvalues EBANDS = -2592.15968015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56532685 eV energy without entropy = -415.56552335 energy(sigma->0) = -415.56539235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1182204E-04 (-0.2124914E-07) number of electron 674.0000014 magnetization -0.0003938 augmentation part 200.1608977 magnetization -0.0001070 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.098527 electrons x Angstroem Tr[quadrupol] -14410.098393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -0.929021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61470E-03 rms(broyden)= 0.61363E-03 rms(prec ) = 0.90552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1137 11.6994 4.1838 3.1955 2.3486 2.3486 2.4712 1.9070 1.9070 1.4877 1.4877 1.0075 1.0075 0.9634 0.9634 0.7008 0.7008 0.7888 0.0202 0.6835 0.6247 0.6115 0.5207 0.5207 0.5176 0.4075 0.1673 0.1697 0.1877 0.1931 0.1982 0.3751 0.3601 0.3537 0.2406 0.2448 0.2501 0.2691 0.2755 0.3217 0.3122 0.2949 0.2949 0.3048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72296545 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402949.41128617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32971745 PAW double counting = 61561.29472706 -59939.93240946 entropy T*S EENTRO = 0.00019664 eigenvalues EBANDS = -2592.10379810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56533867 eV energy without entropy = -415.56553531 energy(sigma->0) = -415.56540422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2407 total energy-change (2. order) :-0.5667433E-05 (-0.8497162E-08) number of electron 674.0000014 magnetization -0.0003938 augmentation part 200.1608977 magnetization -0.0001070 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.098391 electrons x Angstroem Tr[quadrupol] -14410.100905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000283 eV added-field ion interaction -0.927742 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72424598 Ewald energy TEWEN = 353095.58391515 -Hartree energ DENC = -402949.45394735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32978803 PAW double counting = 61561.28451767 -59939.92218626 entropy T*S EENTRO = 0.00019789 eigenvalues EBANDS = -2592.06250877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56534434 eV energy without entropy = -415.56554223 energy(sigma->0) = -415.56541030 -------------------------------------------------------------------------------------------------------- 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 -73.9497 2 -73.9465 3 -73.9527 4 -73.9419 5 -73.9463 6 -73.9339 7 -73.9470 8 -73.9416 9 -73.9447 10 -73.9440 11 -73.9507 12 -73.9479 13 -73.9423 14 -73.9441 15 -73.9458 16 -73.9389 17 -74.4762 18 -74.4656 19 -74.4737 20 -74.4620 21 -74.4669 22 -74.4646 23 -74.4573 24 -74.4671 25 -74.4703 26 -74.4688 27 -74.4624 28 -74.4649 29 -74.4769 30 -74.4794 31 -74.4580 32 -74.4797 33 -74.4795 34 -74.4549 35 -74.5004 36 -74.4768 37 -74.4572 38 -74.4682 39 -74.4667 40 -74.4745 41 -74.4573 42 -74.4632 43 -74.4579 44 -74.4590 45 -74.4451 46 -74.4695 47 -74.4835 48 -74.4561 49 -74.0157 50 -73.9289 51 -74.0138 52 -73.9230 53 -73.9459 54 -73.9525 55 -73.9444 56 -73.9671 57 -73.9372 58 -73.9408 59 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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) -37.74315 E6 (eV) : -19.9566 E8 (eV) : -17.7866 % 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 388768.63077387852.30064************ -472.19030 51.07051 165.21185 Hartree398900.14632398174.53665************ -268.75064 24.07450 160.40851 E(xc) -2990.21040 -2990.90930 -3009.76957 -0.75927 0.07327 -0.05683 Local ************************805460.30731 709.05270 -63.64793 -323.94536 n-local 307.44382 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11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.450E+00 0.121E+00 0.287E+04 0.447E+00 -.112E+00 -.287E+04 -.947E-03 -.197E-02 -.102E+01 -.145E-02 -.159E-02 -.757E-02 -.244E+00 -.419E+00 0.287E+04 0.228E+00 0.427E+00 -.287E+04 0.164E-01 -.945E-02 -.103E+01 -.388E-03 -.516E-03 -.807E-02 -.288E+00 -.474E+00 0.287E+04 0.287E+00 0.475E+00 -.287E+04 0.123E-02 0.741E-02 -.102E+01 0.119E-02 -.137E-02 -.739E-02 0.311E+00 -.542E+00 0.287E+04 -.300E+00 0.568E+00 -.287E+04 -.149E-01 -.280E-01 -.105E+01 0.963E-03 0.393E-03 -.783E-02 -.250E+00 0.144E+00 0.287E+04 0.242E+00 -.180E+00 -.287E+04 0.192E-01 0.331E-01 -.102E+01 -.179E-02 -.522E-03 -.752E-02 -.841E+00 -.850E-01 0.287E+04 0.818E+00 0.736E-01 -.287E+04 0.308E-01 0.111E-01 -.108E+01 -.162E-03 0.183E-02 -.713E-02 -.643E+00 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0.115E-03 -.108E-03 0.555E-02 ----------------------------------------------------------------------------------------------- -.564E+02 -.800E+01 0.571E+01 -.227E-12 -.739E-12 0.348E-10 0.564E+02 0.800E+01 -.461E+01 0.740E-03 0.355E-03 -.111E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02313 6.37428 0.02122 -0.005831 0.005109 -0.016935 9.63744 8.77345 0.01925 -0.000516 -0.001895 -0.029423 8.25230 6.37388 0.02233 0.001483 0.007323 -0.007297 6.86637 8.77471 0.01912 -0.002662 -0.001363 -0.018320 12.40913 3.97236 0.02199 0.009014 -0.003213 -0.006065 11.02342 1.57280 0.02023 0.007366 0.001530 0.001972 9.63791 3.97309 0.01959 -0.000252 0.004562 -0.015136 2.70768 1.57310 0.02122 0.003475 0.018650 -0.013474 15.18112 8.77484 0.02194 0.000987 -0.000393 -0.010841 13.79479 6.37425 0.02161 -0.007241 0.000170 -0.012298 12.40903 8.77392 0.02051 -0.003491 -0.001420 -0.017399 5.48017 6.37395 0.02238 0.004430 0.002204 -0.004946 8.25240 1.57204 0.02050 -0.002454 0.001298 -0.007206 6.86660 3.97300 0.02242 -0.002421 0.002073 -0.008477 5.48041 1.57244 0.02207 -0.007942 0.000350 -0.003985 4.09415 3.97299 0.02089 -0.005033 -0.001176 -0.006496 12.40916 7.17155 2.31440 -0.002660 -0.005470 -0.053896 11.02458 4.77237 2.31324 0.007581 -0.012727 -0.061642 9.63787 7.17296 2.31729 0.000591 -0.004686 -0.042025 13.79941 4.77193 2.31973 -0.014512 -0.017066 -0.061966 11.02220 9.57271 2.31405 0.006147 -0.001471 -0.054289 4.09527 2.37557 2.31919 0.012411 -0.003883 -0.025754 8.25317 9.57411 2.31153 0.000739 0.018442 -0.081957 12.41586 2.37564 2.32048 0.021315 0.000599 -0.026487 8.25012 4.77385 2.31550 0.000637 -0.017262 -0.046247 6.86564 7.17189 2.31632 0.011756 -0.006414 -0.045684 5.47783 4.77236 2.32030 0.016922 -0.015084 -0.094929 15.18167 7.16830 2.31627 -0.007229 0.007235 -0.076663 9.63851 2.37188 2.31411 -0.000759 0.002617 -0.036927 13.79547 9.57329 2.31516 -0.006515 0.000371 -0.043235 6.86177 2.37420 2.31679 0.005451 -0.003612 -0.058231 16.56782 9.57084 2.31519 0.004425 0.003819 -0.042504 5.47791 3.16916 4.57385 0.036927 0.004495 0.082500 4.09579 5.56747 4.56924 -0.004301 0.008645 0.023350 2.72078 3.17104 4.58549 -0.007000 -0.007633 0.086832 12.40745 5.56502 4.56237 -0.023272 -0.009510 0.046429 6.86990 0.76861 4.56401 0.000339 0.003294 0.090865 11.02427 7.96707 4.56365 -0.000003 0.005282 0.052783 4.09439 0.76434 4.56298 -0.002860 -0.009087 0.062095 13.79672 7.96963 4.55963 -0.000303 0.029611 0.042292 9.63706 5.56297 4.56707 -0.006956 0.004274 0.087213 8.25490 3.16432 4.56014 -0.003893 -0.020825 0.081308 6.86787 5.56583 4.56959 0.048737 0.008726 -0.014600 11.02419 3.16516 4.56337 0.013847 -0.004219 0.060223 8.25097 7.96831 4.56293 -0.002696 -0.005668 0.067160 1.32062 0.76759 4.56072 0.015470 0.005099 0.064182 5.47929 7.96777 4.56492 0.007318 0.053521 -0.010184 9.63721 0.76856 4.56741 0.002709 0.004540 0.066906 6.88705 3.94663 6.84821 -0.137549 0.044999 -0.258338 5.48200 1.54434 6.85766 -0.010084 0.020790 0.042334 4.08653 3.96407 6.88425 -0.009779 0.094283 -0.023900 8.25568 1.55966 6.88614 0.017914 -0.066758 -0.075256 5.49419 6.38532 6.83954 0.001707 0.034003 -0.165489 15.17839 8.76618 6.86161 -0.006256 0.017325 0.038314 13.77682 6.37324 6.84244 0.017019 0.017400 -0.036269 12.40808 8.76041 6.86072 0.007308 0.031925 0.015386 2.70369 1.54619 6.85949 0.017542 0.023913 0.041928 12.39726 3.95913 6.86097 0.000447 0.012802 0.035243 11.02412 1.55787 6.86252 -0.014737 0.011758 0.017320 9.64335 3.95750 6.87735 0.093669 0.013333 -0.104079 9.63826 8.75508 6.86204 -0.015695 -0.000844 0.002310 8.26173 6.36141 6.88046 0.030827 -0.003619 0.230307 6.87040 8.76191 6.86072 0.023611 0.021098 0.018175 11.02055 6.35948 6.86422 -0.025866 -0.008030 0.007969 7.88055 3.58728 9.33302 0.434238 0.691249 -0.610087 7.88640 5.35927 9.06814 -1.033156 -2.870242 0.494941 5.49028 4.60572 9.41396 0.974645 -0.288728 0.159975 4.55230 5.80677 9.36681 -0.226295 1.233343 0.206641 7.35372 4.41837 9.44513 0.429482 1.871222 -2.012466 4.59776 4.87415 9.17956 -1.081828 -1.199395 -0.124479 8.90777 3.96027 11.25679 -2.162265 2.090927 1.109559 6.41741 5.27563 11.59266 0.691252 2.045672 0.330597 7.41297 4.23105 11.52916 1.864572 -3.888188 0.798773 ----------------------------------------------------------------------------------- total drift: 0.000700 0.000013 -0.006739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.3084893448 eV energy without entropy= -453.3086872385 energy(sigma->0) = -453.30855531 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.201 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.204 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.202 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 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 7.836 25 0.366 0.274 7.197 7.837 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 7.836 31 0.366 0.274 7.199 7.838 32 0.366 0.274 7.196 7.836 33 0.366 0.276 7.194 7.836 34 0.366 0.275 7.200 7.841 35 0.366 0.276 7.191 7.832 36 0.366 0.275 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.274 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.275 7.198 7.839 41 0.366 0.273 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 0.274 7.199 7.838 45 0.366 0.272 7.202 7.840 46 0.366 0.274 7.197 7.838 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.838 49 0.368 0.221 7.217 7.805 50 0.375 0.214 7.207 7.795 51 0.354 0.214 7.202 7.769 52 0.376 0.214 7.206 7.796 53 0.371 0.215 7.221 7.808 54 0.376 0.215 7.203 7.794 55 0.376 0.214 7.211 7.802 56 0.376 0.216 7.201 7.793 57 0.375 0.213 7.205 7.793 58 0.375 0.214 7.205 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.216 7.208 7.800 61 0.376 0.216 7.200 7.792 62 0.381 0.221 7.207 7.809 63 0.376 0.217 7.201 7.793 64 0.376 0.216 7.200 7.793 65 1.136 0.618 0.348 2.102 66 0.935 0.427 0.215 1.577 67 1.191 0.704 0.372 2.268 68 1.204 0.669 0.376 2.248 69 0.150 0.632 0.000 0.783 70 0.146 0.645 0.000 0.792 71 0.156 0.614 0.000 0.771 72 0.155 0.625 0.000 0.780 73 0.531 0.662 0.111 1.304 -------------------------------------------------- tot 29.30 21.24 462.28 512.82 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): 5865.208 User time (sec): 4810.781 System time (sec): 1054.427 Elapsed time (sec): 5876.901 Maximum memory used (kb): 212708. Average memory used (kb): N/A Minor page faults: 383300 Major page faults: 8 Voluntary context switches: 3485