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 20:32:56 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 2.80 21 2.80 19 2.80 3 0.412 0.664 0.001- 2 2.77 1 2.77 7 2.77 4 2.77 12 2.77 14 2.77 25 2.80 26 2.80 19 2.80 4 0.162 0.914 0.001- 2 2.77 6 2.77 8 2.77 9 2.77 12 2.77 3 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- 5 2.77 9 2.77 8 2.77 13 2.77 4 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 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 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.79 24 2.80 22 2.80 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 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 1 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.162 0.664 0.001- 4 2.77 3 2.77 9 2.77 16 2.77 14 2.77 10 2.77 28 2.79 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 14 2.77 7 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 12 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.412 0.164 0.001- 11 2.77 16 2.77 14 2.77 13 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 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77 25 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 26 2.77 23 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 24 2.77 22 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.496 0.997 0.080- 39 2.76 38 2.77 37 2.77 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 32 2.77 19 2.77 22 2.77 26 2.77 8 2.79 2 2.80 4 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.76 41 2.76 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 22 2.77 28 2.77 33 2.77 31 2.77 25 2.77 26 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 2.79 10 2.80 9 2.80 29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 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- 40 2.76 37 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.330 0.158- 35 2.76 22 2.76 31 2.77 27 2.77 34 2.77 43 2.77 37 2.77 39 2.78 42 2.78 49 2.78 50 2.80 51 2.81 34 0.079 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 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 24 2.78 20 2.78 46 2.78 44 2.78 51 2.79 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.80 58 2.80 37 0.580 0.080 0.157- 30 2.76 31 2.76 21 2.77 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 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 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 2.78 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 2.78 54 2.80 56 2.80 41 0.579 0.579 0.157- 25 2.76 18 2.77 43 2.77 42 2.77 19 2.77 36 2.77 44 2.77 38 2.78 45 2.78 64 2.80 62 2.81 60 2.81 42 0.580 0.329 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 37 2.77 41 2.77 44 2.77 49 2.77 43 2.77 33 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 45 2.77 42 2.77 34 2.77 53 2.77 47 2.78 49 2.79 62 2.82 44 0.829 0.330 0.157- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.79 59 2.80 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 2.79 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 2.80 47 0.079 0.830 0.157- 26 2.76 28 2.76 32 2.76 53 2.77 40 2.77 34 2.77 46 2.77 45 2.77 48 2.77 43 2.78 63 2.80 54 2.80 48 0.829 0.080 0.157- 30 2.76 32 2.77 42 2.77 37 2.77 29 2.77 44 2.77 40 2.77 46 2.77 47 2.77 59 2.79 54 2.80 52 2.81 49 0.415 0.411 0.236- 65 2.69 52 2.76 60 2.76 42 2.77 33 2.78 62 2.78 50 2.78 43 2.79 51 2.80 53 2.81 50 0.414 0.161 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 37 2.79 39 2.79 51 2.79 33 2.80 51 0.162 0.413 0.237- 58 2.78 55 2.78 35 2.79 57 2.79 50 2.79 49 2.80 53 2.80 33 2.81 34 2.81 52 0.663 0.162 0.237- 49 2.76 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 48 2.81 37 2.81 42 2.82 53 0.163 0.665 0.235- 63 2.75 68 2.75 54 2.76 47 2.77 62 2.77 43 2.77 34 2.79 51 2.80 55 2.80 49 2.81 54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.80 55 0.911 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 58 2.78 51 2.78 40 2.78 34 2.79 53 2.80 56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 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 58 2.79 51 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 54 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 52 2.77 62 2.77 44 2.81 41 2.81 42 2.81 61 0.413 0.912 0.236- 62 2.76 50 2.76 64 2.77 63 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.662 0.237- 66 2.48 64 2.76 61 2.76 53 2.77 60 2.77 63 2.78 49 2.78 41 2.81 43 2.82 45 2.82 63 0.163 0.913 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.78 54 2.78 45 2.79 47 2.80 46 2.80 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 0.522 0.380 0.321- 69 0.93 66 1.67 49 2.69 66 0.435 0.552 0.313- 69 1.02 65 1.67 62 2.48 67 0.256 0.481 0.324- 70 0.98 68 1.55 68 0.108 0.608 0.322- 70 0.98 67 1.55 53 2.75 69 0.437 0.462 0.323- 65 0.93 66 1.02 70 0.160 0.508 0.316- 67 0.98 68 0.98 71 0.588 0.416 0.388- 72 0.310 0.548 0.399- 73 0.454 0.436 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) 0.662187040 0.663832350 0.000718590 0.412290820 0.913682280 0.000634000 0.412306540 0.663790890 0.000767940 0.162272510 0.913819010 0.000649640 0.912326860 0.413646120 0.000759050 0.912284920 0.163744700 0.000704840 0.662304560 0.413742500 0.000665710 0.162183210 0.163823850 0.000724210 0.912239730 0.913832050 0.000759930 0.912191020 0.663815580 0.000742650 0.662245650 0.913736270 0.000696780 0.162271510 0.663789330 0.000776700 0.662371310 0.163661340 0.000705870 0.412342930 0.413727000 0.000773670 0.412314690 0.163707650 0.000762660 0.162274520 0.413721720 0.000720310 0.745716830 0.746826680 0.079666290 0.745796550 0.496937800 0.079620500 0.495677210 0.746983300 0.079778120 0.996068560 0.496885150 0.079848260 0.495578260 0.996922500 0.079653240 0.245604330 0.247351070 0.079860190 0.245719530 0.997120400 0.079540550 0.996119250 0.247366590 0.079907240 0.495444000 0.497094640 0.079713900 0.245715790 0.746852520 0.079742270 0.245505940 0.496943200 0.079845160 0.995938440 0.746504400 0.079714880 0.745748230 0.246967910 0.079670170 0.745669090 0.996982510 0.079703280 0.495175050 0.247198870 0.079749320 0.995884680 0.996717220 0.079708560 0.329050830 0.330003470 0.157534190 0.079360310 0.579820100 0.157300000 0.080175840 0.330168470 0.157942320 0.829170940 0.579493500 0.157112290 0.579511550 0.079999370 0.157217990 0.579356810 0.829712460 0.157167690 0.329404890 0.079521430 0.157154110 0.829250540 0.830050740 0.157018250 0.579425480 0.579309070 0.157314410 0.579705310 0.329442340 0.157079250 0.329631760 0.579615690 0.157312420 0.829439810 0.329579670 0.157170850 0.329159750 0.829826500 0.157151250 0.079065130 0.079891520 0.157080110 0.079163520 0.829878590 0.157174420 0.829108220 0.079996860 0.157307790 0.415214920 0.411025060 0.235521370 0.413845930 0.160874190 0.236114900 0.161885870 0.413067520 0.236919940 0.663403660 0.162253090 0.237030250 0.162926930 0.665019770 0.235281420 0.912389300 0.912982740 0.236246680 0.910621660 0.663748660 0.235492910 0.662826230 0.912423860 0.236189890 0.163248080 0.161054600 0.236174000 0.911928520 0.412296050 0.236218880 0.913062770 0.162208200 0.236251030 0.663759430 0.412106050 0.236710840 0.413274880 0.911779890 0.236225810 0.413868600 0.662488970 0.237013220 0.163334990 0.912545790 0.236194340 0.662696910 0.662239880 0.236304810 0.522180340 0.379529800 0.320784450 0.434644980 0.551704970 0.312849350 0.256237290 0.480509730 0.324058090 0.107661370 0.608157850 0.322498000 0.437147340 0.462448620 0.322799570 0.160328380 0.508178070 0.316157120 0.587771050 0.416418730 0.387679140 0.310342000 0.547519600 0.398529970 0.453812490 0.435700520 0.397213610 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) 0.66218704 0.66383235 0.00071859 0.41229082 0.91368228 0.00063400 0.41230654 0.66379089 0.00076794 0.16227251 0.91381901 0.00064964 0.91232686 0.41364612 0.00075905 0.91228492 0.16374470 0.00070484 0.66230456 0.41374250 0.00066571 0.16218321 0.16382385 0.00072421 0.91223973 0.91383205 0.00075993 0.91219102 0.66381558 0.00074265 0.66224565 0.91373627 0.00069678 0.16227151 0.66378933 0.00077670 0.66237131 0.16366134 0.00070587 0.41234293 0.41372700 0.00077367 0.41231469 0.16370765 0.00076266 0.16227452 0.41372172 0.00072031 0.74571683 0.74682668 0.07966629 0.74579655 0.49693780 0.07962050 0.49567721 0.74698330 0.07977812 0.99606856 0.49688515 0.07984826 0.49557826 0.99692250 0.07965324 0.24560433 0.24735107 0.07986019 0.24571953 0.99712040 0.07954055 0.99611925 0.24736659 0.07990724 0.49544400 0.49709464 0.07971390 0.24571579 0.74685252 0.07974227 0.24550594 0.49694320 0.07984516 0.99593844 0.74650440 0.07971488 0.74574823 0.24696791 0.07967017 0.74566909 0.99698251 0.07970328 0.49517505 0.24719887 0.07974932 0.99588468 0.99671722 0.07970856 0.32905083 0.33000347 0.15753419 0.07936031 0.57982010 0.15730000 0.08017584 0.33016847 0.15794232 0.82917094 0.57949350 0.15711229 0.57951155 0.07999937 0.15721799 0.57935681 0.82971246 0.15716769 0.32940489 0.07952143 0.15715411 0.82925054 0.83005074 0.15701825 0.57942548 0.57930907 0.15731441 0.57970531 0.32944234 0.15707925 0.32963176 0.57961569 0.15731242 0.82943981 0.32957967 0.15717085 0.32915975 0.82982650 0.15715125 0.07906513 0.07989152 0.15708011 0.07916352 0.82987859 0.15717442 0.82910822 0.07999686 0.15730779 0.41521492 0.41102506 0.23552137 0.41384593 0.16087419 0.23611490 0.16188587 0.41306752 0.23691994 0.66340366 0.16225309 0.23703025 0.16292693 0.66501977 0.23528142 0.91238930 0.91298274 0.23624668 0.91062166 0.66374866 0.23549291 0.66282623 0.91242386 0.23618989 0.16324808 0.16105460 0.23617400 0.91192852 0.41229605 0.23621888 0.91306277 0.16220820 0.23625103 0.66375943 0.41210605 0.23671084 0.41327488 0.91177989 0.23622581 0.41386860 0.66248897 0.23701322 0.16333499 0.91254579 0.23619434 0.66269691 0.66223988 0.23630481 0.52218034 0.37952980 0.32078445 0.43464498 0.55170497 0.31284935 0.25623729 0.48050973 0.32405809 0.10766137 0.60815785 0.32249800 0.43714734 0.46244862 0.32279957 0.16032838 0.50817807 0.31615712 0.58777105 0.41641873 0.38767914 0.31034200 0.54751960 0.39852997 0.45381249 0.43570052 0.39721361 position of ions in cartesian coordinates (Angst): 11.02152205 6.37381058 0.02087677 9.63597827 8.77275382 0.01841923 8.25089228 6.37341250 0.02231051 6.86480841 8.77406663 0.01887361 12.40790233 3.97163834 0.02205223 11.02212147 1.57220072 0.02047730 9.63646455 3.97256374 0.01934048 2.70625813 1.57296069 0.02104005 15.17969172 8.77419184 0.02207780 13.79319803 6.37364956 0.02157577 12.40750158 8.77327220 0.02024314 5.47877044 6.37339752 0.02256501 8.25089235 1.57140034 0.02050723 6.86507922 3.97241492 0.02247698 5.47879651 1.57184499 0.02215711 4.09256667 3.97236422 0.02092674 12.40768328 7.17068367 2.31449784 11.02332077 4.77136645 2.31316753 9.63638742 7.17218746 2.31774677 13.79776947 4.77086093 2.31978450 11.02081567 9.57198783 2.31411870 4.09416861 2.37495034 2.32013110 8.25175415 9.57388798 2.31084479 12.41513796 2.37509936 2.32149801 8.24855670 4.77287236 2.31588102 6.86436536 7.17093178 2.31670524 5.47667911 4.77141830 2.31969444 15.18007852 7.16758929 2.31590949 9.63708962 2.37127142 2.31461056 13.79388018 9.57256402 2.31557248 6.86029033 2.37348899 2.31691006 16.56652460 9.57001683 2.31572588 5.47751094 3.16854038 4.57674811 4.09406314 5.56716389 4.56994432 2.71917367 3.17012464 4.58860527 12.40532758 5.56402803 4.56449089 6.86845864 0.76811688 4.56756173 11.02273962 7.96651452 4.56610040 4.09290186 0.76352792 4.56570586 13.79516147 7.96976253 4.56175880 9.63540244 5.56225722 4.57036297 8.25338132 3.16315267 4.56353100 6.86766436 5.56520124 4.57030515 11.02292384 3.16447125 4.56619220 8.24946220 7.96760948 4.56562277 1.31946173 0.76708135 4.56355599 5.47806794 7.96810962 4.56629592 9.63569786 0.76809278 4.57017064 6.88194261 3.94647214 6.84246375 5.48006607 1.54463942 6.85970722 4.08463123 3.96608290 6.88309558 8.25453135 1.55787898 6.88630035 5.49285790 6.38521163 6.83549262 15.17664188 8.76603716 6.86353575 13.77542772 6.37300703 6.84163691 12.40666314 8.76067105 6.86188586 2.70271304 1.54637163 6.86142422 12.39600193 3.95867560 6.86272809 11.02222791 1.55744796 6.86366213 9.64352297 3.95685131 6.87702072 9.63634264 8.75448795 6.86292943 8.26099356 6.36091207 6.88580559 6.86952998 8.76184177 6.86201515 11.01834715 6.35852042 6.86522457 7.89326507 3.64406925 9.31956183 7.87721369 5.29721544 9.08902804 5.50455839 4.61363174 9.41466896 4.56492303 5.83924983 9.36934459 7.41016905 4.44021733 9.37810592 4.59460401 4.87929032 9.18512673 8.82495458 3.99825966 11.26301389 6.47587769 5.25702946 11.57825666 7.44665715 4.18339447 11.54001323 -------------------------------------------------------------------------------------------------------- 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 4651 (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) : 0.4232944E+04 (-0.2539054E+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 243, dipolmoment 0.000000 0.000000 -0.000300 electrons x Angstroem Tr[quadrupol] -14428.932143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000146 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65241693 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403669.52488372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30242519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00023571 eigenvalues EBANDS = 2468.42823227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.94447494 eV energy without entropy = 4232.94423923 energy(sigma->0) = 4232.94439637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4335165E+04 (-0.3930557E+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 243, dipolmoment 0.000000 0.000000 -0.000300 electrons x Angstroem Tr[quadrupol] -14428.932143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000146 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65241693 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403669.52488372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30242519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00064039 eigenvalues EBANDS = -1866.73555277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.22018620 eV energy without entropy = -102.21954580 energy(sigma->0) = -102.21997273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3232448E+03 (-0.3021065E+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 243, dipolmoment 0.000000 0.000000 -0.000300 electrons x Angstroem Tr[quadrupol] -14428.932143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000146 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65241693 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403669.52488372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30242519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00984115 eigenvalues EBANDS = -2189.99088035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.46503224 eV energy without entropy = -425.47487339 energy(sigma->0) = -425.46831263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8502876E+01 (-0.8395093E+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 243, dipolmoment 0.000000 0.000000 -0.000300 electrons x Angstroem Tr[quadrupol] -14428.932143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000146 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65241693 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403669.52488372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30242519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01157260 eigenvalues EBANDS = -2198.49548826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.96790869 eV energy without entropy = -433.97948130 energy(sigma->0) = -433.97176623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2908751E+00 (-0.2902355E+00) number of electron 674.0000013 magnetization 69.8764247 augmentation part 188.3581065 magnetization 53.6161848 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000300 electrons x Angstroem Tr[quadrupol] -14428.932143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10108E+02 rms(broyden)= 0.10107E+02 rms(prec ) = 0.10183E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65241693 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403669.52488372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30242519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01169239 eigenvalues EBANDS = -2198.78648314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25878378 eV energy without entropy = -434.27047618 energy(sigma->0) = -434.26268125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4477435E+02 (-0.1094922E+02) number of electron 674.0000014 magnetization 67.1266761 augmentation part 199.5763771 magnetization 50.8084306 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.842032 electrons x Angstroem Tr[quadrupol] -14415.308216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020742 eV added-field ion interaction 14.664172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72888E+01 rms(broyden)= 0.72883E+01 rms(prec ) = 0.78299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.29570035 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -402819.34149813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.72933497 PAW double counting = 52192.18794211 -50484.18743091 entropy T*S EENTRO = 0.00929254 eigenvalues EBANDS = -2933.41189957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.48443378 eV energy without entropy = -389.49372632 energy(sigma->0) = -389.48753129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.4248682E+03 (-0.4569874E+02) number of electron 674.0000012 magnetization 65.6462234 augmentation part 181.8149188 magnetization 44.6177727 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.679860 electrons x Angstroem Tr[quadrupol] -14433.112802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.305367 eV added-field ion interaction -156.191448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15105E+02 rms(broyden)= 0.15105E+02 rms(prec ) = 0.20221E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6077 1.0697 0.1456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1196.15545600 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403679.86321047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.23043065 PAW double counting = 56152.47826964 -54477.22590393 entropy T*S EENTRO = -0.01220301 eigenvalues EBANDS = -2286.34958957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -814.35262584 eV energy without entropy = -814.34042283 energy(sigma->0) = -814.34855817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9976 total energy-change (2. order) : 0.3173224E+03 (-0.1120867E+02) number of electron 674.0000013 magnetization 62.8292384 augmentation part 195.4480352 magnetization 50.8153911 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.745605 electrons x Angstroem Tr[quadrupol] -14433.823044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089144 eV added-field ion interaction 51.232937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91927E+01 rms(broyden)= 0.91924E+01 rms(prec ) = 0.10334E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6252 1.3932 0.3176 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.79606382 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403477.05018393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.66138968 PAW double counting = 58137.13845613 -56486.17489078 entropy T*S EENTRO = -0.00560827 eigenvalues EBANDS = -2355.62954541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.03019390 eV energy without entropy = -497.02458563 energy(sigma->0) = -497.02832447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.7575076E+02 (-0.6868496E+01) number of electron 674.0000013 magnetization 60.0090113 augmentation part 199.5896850 magnetization 49.8410762 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.861269 electrons x Angstroem Tr[quadrupol] -14413.985818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021701 eV added-field ion interaction -17.568872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59730E+01 rms(broyden)= 0.59726E+01 rms(prec ) = 0.81396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 1.6884 0.6801 0.3673 0.1222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.06169787 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -402852.66051079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55587908 PAW double counting = 60930.34484204 -59309.18348580 entropy T*S EENTRO = -0.00787270 eigenvalues EBANDS = -2810.62411084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.27943627 eV energy without entropy = -421.27156356 energy(sigma->0) = -421.27681203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.5004663E+02 (-0.4049861E+01) number of electron 674.0000014 magnetization 57.8750931 augmentation part 200.2390343 magnetization 41.9243756 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.775319 electrons x Angstroem Tr[quadrupol] -14436.408183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.092204 eV added-field ion interaction -57.401901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31038E+01 rms(broyden)= 0.31036E+01 rms(prec ) = 0.40621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7162 1.8969 0.5996 0.5996 0.3604 0.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.15816531 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403389.75322020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.38466484 PAW double counting = 61437.67629025 -59810.37459088 entropy T*S EENTRO = 0.01727021 eigenvalues EBANDS = -2193.57551204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.23280765 eV energy without entropy = -371.25007786 energy(sigma->0) = -371.23856439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) :-0.1333209E+02 (-0.1843734E+01) number of electron 674.0000014 magnetization 56.5323463 augmentation part 200.7422928 magnetization 40.2655131 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.136282 electrons x Angstroem Tr[quadrupol] -14441.104580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000543 eV added-field ion interaction 5.219650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41138E+01 rms(broyden)= 0.41132E+01 rms(prec ) = 0.53865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 2.1400 0.6817 0.4490 0.4490 0.1249 0.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.87137793 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403446.29670152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18968853 PAW double counting = 62254.34791421 -60632.67185187 entropy T*S EENTRO = -0.00634291 eigenvalues EBANDS = -2205.23311128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.56490204 eV energy without entropy = -384.55855914 energy(sigma->0) = -384.56278774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9952 total energy-change (2. order) : 0.1108312E+02 (-0.5149725E+00) number of electron 674.0000014 magnetization 55.4426662 augmentation part 200.8957706 magnetization 40.0400348 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.241705 electrons x Angstroem Tr[quadrupol] -14435.929031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001709 eV added-field ion interaction 10.699726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24848E+01 rms(broyden)= 0.24847E+01 rms(prec ) = 0.30828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6637 2.0344 0.5413 0.5413 0.5675 0.5675 0.1248 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.35028765 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403344.73617879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70411707 PAW double counting = 62829.56656816 -61214.10476730 entropy T*S EENTRO = -0.01288583 eigenvalues EBANDS = -2293.48304462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.48177880 eV energy without entropy = -373.46889297 energy(sigma->0) = -373.47748353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.2537065E+01 (-0.2581116E+00) number of electron 674.0000014 magnetization 54.1889344 augmentation part 201.1728114 magnetization 38.0971112 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.358522 electrons x Angstroem Tr[quadrupol] -14429.684937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003760 eV added-field ion interaction 11.592205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14647E+01 rms(broyden)= 0.14646E+01 rms(prec ) = 0.17018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6605 2.0954 0.7140 0.7140 0.5751 0.1248 0.3918 0.3918 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.24071567 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403211.70857660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38284565 PAW double counting = 62543.08903302 -60924.59400231 entropy T*S EENTRO = -0.01051893 eigenvalues EBANDS = -2427.57833472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.94471336 eV energy without entropy = -370.93419443 energy(sigma->0) = -370.94120705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) :-0.4179161E+01 (-0.1482338E+00) number of electron 674.0000014 magnetization 52.0604139 augmentation part 201.0587337 magnetization 36.0745604 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.363902 electrons x Angstroem Tr[quadrupol] -14426.874288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003874 eV added-field ion interaction 11.766139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13026E+01 rms(broyden)= 0.13025E+01 rms(prec ) = 0.13824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6682 2.1239 0.8884 0.8884 0.5596 0.4323 0.4323 0.1248 0.3196 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.41453612 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403165.22957419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.57368215 PAW double counting = 62719.82673612 -61102.50500200 entropy T*S EENTRO = -0.00156537 eigenvalues EBANDS = -2473.43681187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.12387418 eV energy without entropy = -375.12230880 energy(sigma->0) = -375.12335239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.6781363E+01 (-0.1490404E+00) number of electron 674.0000014 magnetization 49.8717132 augmentation part 200.9001940 magnetization 34.8331800 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.298810 electrons x Angstroem Tr[quadrupol] -14425.213174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002612 eV added-field ion interaction 17.685334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17428E+01 rms(broyden)= 0.17427E+01 rms(prec ) = 0.21776E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6742 1.9278 0.9679 0.9679 0.6804 0.6804 0.4514 0.4514 0.1248 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.33499276 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403149.34101355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.95189211 PAW double counting = 62900.34449646 -61283.32458934 entropy T*S EENTRO = -0.01548248 eigenvalues EBANDS = -2498.08965802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90523721 eV energy without entropy = -381.88975473 energy(sigma->0) = -381.90007638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.2508718E+01 (-0.1956511E+00) number of electron 674.0000014 magnetization 47.7766382 augmentation part 200.4101381 magnetization 31.8770542 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.194228 electrons x Angstroem Tr[quadrupol] -14427.227330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction 6.859533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11700E+01 rms(broyden)= 0.11699E+01 rms(prec ) = 0.14527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 1.6560 1.6560 0.9265 0.6923 0.6923 0.5833 0.3901 0.3901 0.1248 0.2804 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.51070070 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403227.52368526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.29610476 PAW double counting = 62793.76100089 -61173.34148377 entropy T*S EENTRO = 0.00030839 eigenvalues EBANDS = -2413.35102555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.41395498 eV energy without entropy = -384.41426336 energy(sigma->0) = -384.41405777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.3921157E+01 (-0.1443651E+00) number of electron 674.0000014 magnetization 45.4095821 augmentation part 200.0934151 magnetization 30.2717338 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.153509 electrons x Angstroem Tr[quadrupol] -14429.254079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000689 eV added-field ion interaction 3.589422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81026E+00 rms(broyden)= 0.81023E+00 rms(prec ) = 0.90628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7209 1.9694 1.8930 1.1115 0.6534 0.6534 0.7121 0.3947 0.3947 0.1248 0.2870 0.2555 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24100393 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403281.23559201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.24777267 PAW double counting = 62729.10657530 -61107.15435945 entropy T*S EENTRO = 0.00070016 eigenvalues EBANDS = -2358.77533747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.33511201 eV energy without entropy = -388.33581217 energy(sigma->0) = -388.33534540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.3854986E+01 (-0.7681534E-01) number of electron 674.0000014 magnetization 43.2772089 augmentation part 200.1775126 magnetization 28.8404461 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.191919 electrons x Angstroem Tr[quadrupol] -14428.758987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001078 eV added-field ion interaction 9.068452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72312E+00 rms(broyden)= 0.72311E+00 rms(prec ) = 0.84977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 2.3665 1.8402 1.1271 0.6872 0.6872 0.7036 0.4292 0.4292 0.1248 0.3380 0.2813 0.2813 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71964558 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403264.82176166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.28486625 PAW double counting = 62744.87539442 -61123.65556785 entropy T*S EENTRO = -0.00362618 eigenvalues EBANDS = -2380.82317334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.19009792 eV energy without entropy = -392.18647174 energy(sigma->0) = -392.18888919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.2715208E+01 (-0.6897663E-01) number of electron 674.0000014 magnetization 40.6038136 augmentation part 200.3392699 magnetization 27.0587452 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.299092 electrons x Angstroem Tr[quadrupol] -14427.671407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002617 eV added-field ion interaction 16.809629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76052E+00 rms(broyden)= 0.76052E+00 rms(prec ) = 0.89981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7423 2.4612 2.0508 0.7594 0.7594 0.8684 0.8684 0.4821 0.4821 0.4079 0.4079 0.1248 0.2747 0.2450 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.45928324 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403226.43833082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.34919206 PAW double counting = 62721.93330938 -61101.32905816 entropy T*S EENTRO = -0.00947419 eigenvalues EBANDS = -2427.10435227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.90530589 eV energy without entropy = -394.89583170 energy(sigma->0) = -394.90214783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11421 total energy-change (2. order) :-0.2737962E+01 (-0.8803919E-01) number of electron 674.0000014 magnetization 38.9453401 augmentation part 200.4729390 magnetization 26.5527402 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.442887 electrons x Angstroem Tr[quadrupol] -14426.797247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005738 eV added-field ion interaction 24.891189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65895E+00 rms(broyden)= 0.65894E+00 rms(prec ) = 0.72316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7458 2.5784 2.0021 1.0059 1.0059 0.7474 0.7474 0.5908 0.5908 0.3948 0.3948 0.1248 0.2809 0.2641 0.2580 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.53772192 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403191.38509098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.41195110 PAW double counting = 62602.57457957 -60981.47791362 entropy T*S EENTRO = -0.01541648 eigenvalues EBANDS = -2471.52322441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.64326805 eV energy without entropy = -397.62785157 energy(sigma->0) = -397.63812923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10802 total energy-change (2. order) :-0.1710333E+01 (-0.3433042E-01) number of electron 674.0000014 magnetization 36.5909137 augmentation part 200.4861672 magnetization 24.8520665 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.501650 electrons x Angstroem Tr[quadrupol] -14426.378782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007362 eV added-field ion interaction 28.193834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63660E+00 rms(broyden)= 0.63660E+00 rms(prec ) = 0.69391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7855 2.9424 1.8528 1.3706 1.3706 0.6820 0.6820 0.7121 0.7121 0.4113 0.4113 0.1248 0.3425 0.2773 0.2587 0.1995 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.83874255 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403177.74597944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.20076157 PAW double counting = 62555.94467497 -60934.58658067 entropy T*S EENTRO = -0.01611952 eigenvalues EBANDS = -2489.22322560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.35360127 eV energy without entropy = -399.33748175 energy(sigma->0) = -399.34822810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11447 total energy-change (2. order) :-0.2171470E+01 (-0.5086659E-01) number of electron 674.0000014 magnetization 31.6796894 augmentation part 200.4505236 magnetization 20.6776083 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.547602 electrons x Angstroem Tr[quadrupol] -14426.002485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008773 eV added-field ion interaction 30.776419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68922E+00 rms(broyden)= 0.68922E+00 rms(prec ) = 0.77278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8855 4.2895 2.2227 1.4597 1.4597 0.7083 0.7083 0.7818 0.6159 0.6159 0.4061 0.4061 0.1248 0.3290 0.2723 0.2552 0.2003 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.41991739 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403167.53031685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.66923623 PAW double counting = 62529.05458316 -60907.61834101 entropy T*S EENTRO = -0.01083210 eigenvalues EBANDS = -2502.74344318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.52507150 eV energy without entropy = -401.51423941 energy(sigma->0) = -401.52146081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12896 total energy-change (2. order) :-0.3743689E+01 (-0.1612877E+00) number of electron 674.0000014 magnetization 27.5027612 augmentation part 200.3193356 magnetization 18.2435383 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.557354 electrons x Angstroem Tr[quadrupol] -14426.453094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009088 eV added-field ion interaction 27.998657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53322E+00 rms(broyden)= 0.53321E+00 rms(prec ) = 0.55125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 5.4832 2.2996 1.5606 1.5606 0.7239 0.7239 0.7381 0.6871 0.6871 0.4034 0.4034 0.4531 0.1248 0.3164 0.2746 0.2540 0.2014 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.64183974 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403171.02209013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.97299318 PAW double counting = 62398.68285745 -60776.38782359 entropy T*S EENTRO = -0.01749125 eigenvalues EBANDS = -2498.37317087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.26876062 eV energy without entropy = -405.25126936 energy(sigma->0) = -405.26293020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12545 total energy-change (2. order) :-0.3769607E+01 (-0.1004733E+00) number of electron 674.0000014 magnetization 24.5493999 augmentation part 200.1999226 magnetization 16.9825112 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.467926 electrons x Angstroem Tr[quadrupol] -14427.510751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006405 eV added-field ion interaction 22.110117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48939E+00 rms(broyden)= 0.48938E+00 rms(prec ) = 0.50710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 6.0659 2.2979 1.6043 1.6043 0.7240 0.7240 0.7523 0.7523 0.5667 0.5186 0.4014 0.4014 0.1248 0.2959 0.2959 0.2572 0.2538 0.2007 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.75598238 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403184.12088118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.89598264 PAW double counting = 62284.50564436 -60661.49507219 entropy T*S EENTRO = -0.02714032 eigenvalues EBANDS = -2480.78700856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03836801 eV energy without entropy = -409.01122769 energy(sigma->0) = -409.02932123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.2028333E+01 (-0.3849969E-01) number of electron 674.0000014 magnetization 22.9082097 augmentation part 200.1533858 magnetization 16.7334167 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.387161 electrons x Angstroem Tr[quadrupol] -14428.119912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004385 eV added-field ion interaction 15.983605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50796E+00 rms(broyden)= 0.50796E+00 rms(prec ) = 0.52889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 6.2245 2.3083 1.6178 1.6178 0.7247 0.7247 0.7591 0.7591 0.5855 0.3959 0.3959 0.4251 0.1248 0.3142 0.3142 0.2635 0.2545 0.1987 0.1987 0.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.63149116 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403190.81354174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15219383 PAW double counting = 62235.16031044 -60612.01866397 entropy T*S EENTRO = -0.03282733 eigenvalues EBANDS = -2468.37978806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06670081 eV energy without entropy = -411.03387348 energy(sigma->0) = -411.05575836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.7223434E+00 (-0.1050137E-01) number of electron 674.0000014 magnetization 22.4747897 augmentation part 200.1379155 magnetization 17.1540120 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.338318 electrons x Angstroem Tr[quadrupol] -14428.430544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003348 eV added-field ion interaction 12.957760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52084E+00 rms(broyden)= 0.52084E+00 rms(prec ) = 0.53397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8886 6.0640 2.2797 1.6046 1.6046 0.7229 0.7229 0.7776 0.7776 0.3248 0.5126 0.5126 0.4052 0.4052 0.3617 0.3617 0.1248 0.2697 0.2542 0.2007 0.1972 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.60668289 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403192.84035070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51256261 PAW double counting = 62213.86063574 -60590.69741726 entropy T*S EENTRO = -0.03163823 eigenvalues EBANDS = -2463.43364415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78904424 eV energy without entropy = -411.75740602 energy(sigma->0) = -411.77849817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.8190004E-01 (-0.1638408E-02) number of electron 674.0000014 magnetization 23.6692617 augmentation part 200.1370435 magnetization 18.5784656 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.327330 electrons x Angstroem Tr[quadrupol] -14428.491434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003135 eV added-field ion interaction 11.560268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52471E+00 rms(broyden)= 0.52471E+00 rms(prec ) = 0.53749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8940 5.8996 2.2713 1.5886 1.5886 1.0085 0.7214 0.7214 0.7992 0.7992 0.5384 0.5384 0.5429 0.4097 0.4097 0.1248 0.3425 0.2734 0.2734 0.2534 0.2014 0.1960 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.20940399 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403193.42712323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44807328 PAW double counting = 62206.16727178 -60582.96912712 entropy T*S EENTRO = -0.03067370 eigenvalues EBANDS = -2461.50289415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87094428 eV energy without entropy = -411.84027058 energy(sigma->0) = -411.86071972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10372 total energy-change (2. order) : 0.2615731E+00 (-0.2000841E-02) number of electron 674.0000014 magnetization 27.3533900 augmentation part 200.1594415 magnetization 21.5128918 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.347897 electrons x Angstroem Tr[quadrupol] -14428.170944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003541 eV added-field ion interaction 12.286650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49667E+00 rms(broyden)= 0.49667E+00 rms(prec ) = 0.50914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 5.9634 2.7102 2.3312 1.5637 1.5637 1.0118 1.0118 0.7127 0.7127 0.6684 0.6247 0.6247 0.4050 0.4050 0.1248 0.3896 0.3196 0.2905 0.2706 0.2542 0.2012 0.1961 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.93538052 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403189.69176646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69406673 PAW double counting = 62221.19040404 -60598.10144406 entropy T*S EENTRO = -0.03279442 eigenvalues EBANDS = -2465.83734239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60937117 eV energy without entropy = -411.57657675 energy(sigma->0) = -411.59843970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14567 total energy-change (2. order) :-0.2170424E-02 (-0.2132912E-01) number of electron 674.0000014 magnetization 29.7519702 augmentation part 200.2461818 magnetization 21.3783749 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.364863 electrons x Angstroem Tr[quadrupol] -14427.625468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003895 eV added-field ion interaction 12.885841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53167E+00 rms(broyden)= 0.53165E+00 rms(prec ) = 0.59328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 6.1281 4.0956 2.3519 1.5330 1.5330 1.1451 1.1451 0.7128 0.7128 0.6413 0.6413 0.6606 0.4055 0.4055 0.4650 0.1248 0.3172 0.3114 0.2708 0.2555 0.2411 0.2012 0.1961 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.53421708 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403177.87501744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13844005 PAW double counting = 62227.03169701 -60604.13117784 entropy T*S EENTRO = -0.01465935 eigenvalues EBANDS = -2478.52916597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61154160 eV energy without entropy = -411.59688225 energy(sigma->0) = -411.60665515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13761 total energy-change (2. order) : 0.4635081E-01 (-0.1064829E-01) number of electron 674.0000014 magnetization 32.3929512 augmentation part 200.2483804 magnetization 23.0653653 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.380298 electrons x Angstroem Tr[quadrupol] -14427.358137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004231 eV added-field ion interaction 13.430937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58512E+00 rms(broyden)= 0.58511E+00 rms(prec ) = 0.66334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 5.9854 5.3093 2.3904 1.5378 1.5378 1.1530 1.1530 0.7137 0.7137 0.6765 0.6765 0.5795 0.5296 0.4058 0.4058 0.1248 0.3197 0.3197 0.2802 0.2802 0.2529 0.2013 0.1967 0.1916 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.07897666 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403172.49224551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47962367 PAW double counting = 62245.81159486 -60623.07200477 entropy T*S EENTRO = -0.01330243 eigenvalues EBANDS = -2484.59195813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56519079 eV energy without entropy = -411.55188836 energy(sigma->0) = -411.56075665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11511 total energy-change (2. order) : 0.2521039E+00 (-0.4277934E-02) number of electron 674.0000014 magnetization 29.0327564 augmentation part 200.2567742 magnetization 19.0338128 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.432290 electrons x Angstroem Tr[quadrupol] -14426.675305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005467 eV added-field ion interaction 15.267125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65247E+00 rms(broyden)= 0.65247E+00 rms(prec ) = 0.71917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 6.3185 4.3056 2.3350 1.5355 1.5355 1.1788 1.1788 0.7138 0.7138 0.6668 0.6668 0.6067 0.5362 0.4058 0.4058 0.2694 0.1248 0.3259 0.3259 0.2785 0.2785 0.2533 0.2013 0.1952 0.1984 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.91392903 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403162.35041391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90894110 PAW double counting = 62274.01283550 -60651.49108248 entropy T*S EENTRO = -0.00789465 eigenvalues EBANDS = -2496.53352629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31308684 eV energy without entropy = -411.30519219 energy(sigma->0) = -411.31045529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11674 total energy-change (2. order) :-0.5780710E+00 (-0.5373841E-02) number of electron 674.0000014 magnetization 22.4498179 augmentation part 200.2351910 magnetization 13.2863314 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.349693 electrons x Angstroem Tr[quadrupol] -14427.811180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003577 eV added-field ion interaction 12.350069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58147E+00 rms(broyden)= 0.58147E+00 rms(prec ) = 0.67039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0304 8.4097 1.9350 1.9350 2.1755 1.6288 1.6288 1.2564 1.2564 0.7164 0.7164 0.7147 0.7147 0.5401 0.5401 0.5077 0.4055 0.4055 0.1248 0.3409 0.3242 0.2745 0.2553 0.2553 0.2012 0.1962 0.1923 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99876279 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403179.08827214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16856229 PAW double counting = 62246.18069511 -60623.44180787 entropy T*S EENTRO = -0.01242461 eigenvalues EBANDS = -2476.93079830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89115787 eV energy without entropy = -411.87873326 energy(sigma->0) = -411.88701633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14819 total energy-change (2. order) :-0.3079884E+00 (-0.3030014E-01) number of electron 674.0000014 magnetization 15.3050146 augmentation part 200.1517755 magnetization 8.6148886 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.125130 electrons x Angstroem Tr[quadrupol] -14430.093070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction 2.179167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54289E+00 rms(broyden)= 0.54288E+00 rms(prec ) = 0.62047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 12.2986 2.1063 2.1063 2.1538 1.7904 1.7904 1.2879 1.2879 0.7172 0.7172 0.7667 0.7667 0.6061 0.5487 0.5487 0.4052 0.4052 0.3820 0.1248 0.3237 0.3019 0.2728 0.2545 0.2482 0.2012 0.1684 0.1962 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83097950 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403214.80136157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60340766 PAW double counting = 62214.33566400 -60591.40454453 entropy T*S EENTRO = -0.02070666 eigenvalues EBANDS = -2430.97670951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.19914624 eV energy without entropy = -412.17843958 energy(sigma->0) = -412.19224402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14979 total energy-change (2. order) :-0.7122774E+00 (-0.3558087E-01) number of electron 674.0000014 magnetization 9.9483283 augmentation part 200.0620708 magnetization 6.5654352 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.055203 electrons x Angstroem Tr[quadrupol] -14432.738396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -3.102517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57849E+00 rms(broyden)= 0.57847E+00 rms(prec ) = 0.63190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 15.0260 2.0616 2.0616 2.1634 1.9182 1.9182 1.2538 1.2538 0.7173 0.7173 0.7816 0.7816 0.6088 0.5618 0.5618 0.4896 0.4055 0.4055 0.1248 0.3245 0.3245 0.2736 0.2736 0.2551 0.2516 0.2012 0.1962 0.1684 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54966464 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403246.17917094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71239998 PAW double counting = 62167.88619971 -60544.88157732 entropy T*S EENTRO = -0.01885504 eigenvalues EBANDS = -2394.21420957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91142368 eV energy without entropy = -412.89256864 energy(sigma->0) = -412.90513867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13231 total energy-change (2. order) :-0.6932251E+00 (-0.1134629E-01) number of electron 674.0000014 magnetization 7.2195811 augmentation part 200.0363817 magnetization 5.6696032 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.178212 electrons x Angstroem Tr[quadrupol] -14434.034278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000929 eV added-field ion interaction -13.206213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49189E+00 rms(broyden)= 0.49188E+00 rms(prec ) = 0.53047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 15.6263 2.0427 2.0427 2.1626 1.9407 1.9407 1.2436 1.2436 0.7174 0.7174 0.7844 0.7844 0.6033 0.5624 0.5624 0.5012 0.4056 0.4056 0.1248 0.3219 0.3219 0.2537 0.2649 0.2649 0.2672 0.2012 0.1962 0.1904 0.1683 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.44512920 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403264.62360075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87440387 PAW double counting = 62132.20328609 -60509.24009024 entropy T*S EENTRO = 0.00587643 eigenvalues EBANDS = -2365.50377822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60464875 eV energy without entropy = -413.61052518 energy(sigma->0) = -413.60660756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10974 total energy-change (2. order) :-0.5097214E+00 (-0.2673379E-02) number of electron 674.0000014 magnetization 7.0539970 augmentation part 200.0384894 magnetization 5.9111089 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.231284 electrons x Angstroem Tr[quadrupol] -14434.582209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction -19.209188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38239E+00 rms(broyden)= 0.38238E+00 rms(prec ) = 0.42266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 15.6541 2.0351 2.0351 2.1670 1.9417 1.9417 1.2474 1.2474 0.7172 0.7172 0.7856 0.7856 0.6016 0.5718 0.5718 0.5136 0.4056 0.4056 0.1094 0.1248 0.3243 0.3243 0.2731 0.2731 0.2533 0.2580 0.2012 0.1962 0.1902 0.1680 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.44151844 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403271.91965027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29631690 PAW double counting = 62116.12658300 -60493.21676806 entropy T*S EENTRO = 0.01550278 eigenvalues EBANDS = -2352.09199778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11437012 eV energy without entropy = -414.12987290 energy(sigma->0) = -414.11953772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) :-0.1380289E+00 (-0.2764212E-03) number of electron 674.0000014 magnetization 6.9309621 augmentation part 200.0408966 magnetization 5.8084507 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.230439 electrons x Angstroem Tr[quadrupol] -14434.561725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001553 eV added-field ion interaction -19.826560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37448E+00 rms(broyden)= 0.37448E+00 rms(prec ) = 0.41632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 15.5997 2.1337 2.1337 2.1005 1.9644 1.9644 1.2248 1.2248 0.7177 0.7177 0.7875 0.7875 0.6315 0.6315 0.6183 0.5602 0.5602 0.4813 0.4054 0.4054 0.1248 0.3290 0.3290 0.2860 0.2742 0.2544 0.2493 0.2012 0.1962 0.1911 0.1684 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.82415723 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403271.68401829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15328676 PAW double counting = 62117.16250684 -60494.28019628 entropy T*S EENTRO = 0.01540624 eigenvalues EBANDS = -2351.67766641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25239905 eV energy without entropy = -414.26780529 energy(sigma->0) = -414.25753446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.1534065E+00 (-0.6195894E-03) number of electron 674.0000014 magnetization 4.5465078 augmentation part 200.0550212 magnetization 3.4697019 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.238533 electrons x Angstroem Tr[quadrupol] -14434.400444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction -20.522932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34340E+00 rms(broyden)= 0.34340E+00 rms(prec ) = 0.37563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 18.0201 2.1965 2.1965 2.1604 2.1604 1.6173 1.2426 1.2426 1.2362 1.2362 0.7162 0.7162 0.7819 0.7819 0.6052 0.6052 0.5845 0.5657 0.4055 0.4055 0.1248 0.3368 0.3368 0.3043 0.2803 0.2725 0.2542 0.2465 0.2012 0.1962 0.1912 0.1684 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.12767442 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403265.93596295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95162524 PAW double counting = 62128.22636599 -60505.55262542 entropy T*S EENTRO = 0.01496308 eigenvalues EBANDS = -2356.47197082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40580559 eV energy without entropy = -414.42076867 energy(sigma->0) = -414.41079328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14903 total energy-change (2. order) :-0.4350107E+00 (-0.5764418E-02) number of electron 674.0000014 magnetization 3.2483961 augmentation part 200.1289351 magnetization 2.5358546 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.346674 electrons x Angstroem Tr[quadrupol] -14434.846545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003516 eV added-field ion interaction -16.380811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20574E+00 rms(broyden)= 0.20573E+00 rms(prec ) = 0.21661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 20.0690 2.2607 2.2607 1.9781 1.9781 1.4955 1.4955 1.5452 1.2080 1.2080 0.7161 0.7161 0.7876 0.7876 0.6364 0.6364 0.6042 0.4978 0.4978 0.4055 0.4055 0.1248 0.3562 0.3238 0.2946 0.2731 0.2587 0.2545 0.2464 0.2012 0.1962 0.1912 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26794424 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403246.77510505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24550714 PAW double counting = 62151.90066399 -60530.07829290 entropy T*S EENTRO = 0.00762622 eigenvalues EBANDS = -2378.64328481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84081631 eV energy without entropy = -414.84844254 energy(sigma->0) = -414.84335839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12158 total energy-change (2. order) :-0.1580752E+00 (-0.1179596E-02) number of electron 674.0000014 magnetization 2.3991194 augmentation part 200.1421770 magnetization 1.9351009 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.319357 electrons x Angstroem Tr[quadrupol] -14434.819626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002984 eV added-field ion interaction -19.854254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16793E+00 rms(broyden)= 0.16793E+00 rms(prec ) = 0.18978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 21.2344 2.4818 2.4818 1.7750 1.7750 1.8202 1.8202 1.4626 1.1004 1.1004 0.7149 0.7149 0.7846 0.7846 0.7228 0.7228 0.6565 0.5506 0.5506 0.4054 0.4054 0.1248 0.3846 0.3317 0.3317 0.2919 0.2737 0.2536 0.2536 0.2453 0.2012 0.1962 0.1912 0.1684 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.79503318 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403243.26665416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99744599 PAW double counting = 62158.61577330 -60536.99276629 entropy T*S EENTRO = 0.00490449 eigenvalues EBANDS = -2378.38675292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99889154 eV energy without entropy = -415.00379604 energy(sigma->0) = -415.00052638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11571 total energy-change (2. order) :-0.1832043E+00 (-0.8631192E-03) number of electron 674.0000014 magnetization 1.5958445 augmentation part 200.1454085 magnetization 1.3202960 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.305867 electrons x Angstroem Tr[quadrupol] -14434.577045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002737 eV added-field ion interaction -20.840743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13958E+00 rms(broyden)= 0.13958E+00 rms(prec ) = 0.16429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 22.1202 2.6461 2.6461 1.7588 1.7588 1.8651 1.8651 1.4491 1.0562 1.0562 0.7145 0.7145 0.8239 0.8239 0.7775 0.7775 0.6561 0.5724 0.5724 0.4055 0.4055 0.4715 0.1248 0.3435 0.3379 0.3193 0.2907 0.2734 0.2544 0.2506 0.2442 0.2012 0.1962 0.1912 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.80879049 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403233.90531132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72102067 PAW double counting = 62178.17366311 -60556.78991831 entropy T*S EENTRO = 0.00268490 eigenvalues EBANDS = -2386.42715028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18209588 eV energy without entropy = -415.18478078 energy(sigma->0) = -415.18299085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11132 total energy-change (2. order) :-0.8763404E-01 (-0.6943366E-03) number of electron 674.0000014 magnetization 0.8101721 augmentation part 200.1572294 magnetization 0.7044852 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.306956 electrons x Angstroem Tr[quadrupol] -14434.301621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002756 eV added-field ion interaction -20.914922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10645E+00 rms(broyden)= 0.10645E+00 rms(prec ) = 0.11910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 22.9263 2.7121 2.7121 1.7655 1.7655 1.8774 1.8774 1.5404 1.0627 1.0627 0.9204 0.9204 0.8046 0.8046 0.7155 0.7155 0.5961 0.5961 0.6055 0.5714 0.4055 0.4055 0.1248 0.3573 0.3573 0.3235 0.2933 0.2734 0.2743 0.2542 0.2446 0.2446 0.2012 0.1962 0.1912 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.73459214 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403222.07923186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53854216 PAW double counting = 62184.50900901 -60563.26306309 entropy T*S EENTRO = 0.00153370 eigenvalues EBANDS = -2397.94523683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26972992 eV energy without entropy = -415.27126362 energy(sigma->0) = -415.27024115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.1195454E+00 (-0.5828495E-03) number of electron 674.0000014 magnetization 0.4010316 augmentation part 200.1737481 magnetization 0.4579655 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.298704 electrons x Angstroem Tr[quadrupol] -14433.959900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002610 eV added-field ion interaction -19.461474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96165E-01 rms(broyden)= 0.96164E-01 rms(prec ) = 0.10371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 23.2699 2.7207 2.7207 1.7706 1.7706 1.9019 1.9019 1.6768 1.0755 1.0755 0.9748 0.9748 0.8211 0.8211 0.7158 0.7158 0.6011 0.6011 0.5917 0.5917 0.4055 0.4055 0.1248 0.3758 0.3758 0.3225 0.3225 0.2925 0.2735 0.2541 0.2509 0.2451 0.2012 0.1913 0.1962 0.1968 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.18818657 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403207.59725989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33443018 PAW double counting = 62184.20557252 -60563.01493607 entropy T*S EENTRO = 0.00132114 eigenvalues EBANDS = -2413.74071467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38927537 eV energy without entropy = -415.39059651 energy(sigma->0) = -415.38971575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.9822451E-01 (-0.3656155E-03) number of electron 674.0000014 magnetization 0.2936663 augmentation part 200.1850502 magnetization 0.4287792 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.274625 electrons x Angstroem Tr[quadrupol] -14433.516170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002206 eV added-field ion interaction -17.073275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83223E-01 rms(broyden)= 0.83222E-01 rms(prec ) = 0.88487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 23.5194 2.9066 2.9066 1.7785 1.7785 1.9072 1.9072 1.7986 1.0970 1.0970 1.0797 1.0797 0.7156 0.7156 0.8100 0.8100 0.6232 0.6232 0.6084 0.5737 0.5737 0.4054 0.4054 0.4073 0.1248 0.3399 0.3288 0.2979 0.2735 0.2802 0.2544 0.2492 0.2428 0.2012 0.1962 0.1912 0.1684 0.1662 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.57678952 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403192.70220575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17006511 PAW double counting = 62186.08903810 -60564.91029755 entropy T*S EENTRO = 0.00156564 eigenvalues EBANDS = -2430.94657980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48749988 eV energy without entropy = -415.48906551 energy(sigma->0) = -415.48802175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11488 total energy-change (2. order) :-0.1137453E+00 (-0.5374824E-03) number of electron 674.0000014 magnetization 0.5184165 augmentation part 200.1973800 magnetization 0.6639911 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.216454 electrons x Angstroem Tr[quadrupol] -14432.664990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction -12.810997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71014E-01 rms(broyden)= 0.71013E-01 rms(prec ) = 0.77334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 23.5782 3.1603 3.1603 1.7832 1.7832 1.8999 1.8999 1.5790 1.1166 1.1166 1.1579 1.1579 0.7153 0.7153 0.7896 0.7896 0.7137 0.7137 0.6374 0.5919 0.5919 0.4055 0.4055 0.4573 0.1248 0.3540 0.3292 0.3292 0.2919 0.2730 0.2748 0.2542 0.2485 0.2430 0.2012 0.1962 0.1912 0.1684 0.1662 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.83990278 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403169.62405127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98179863 PAW double counting = 62195.71026102 -60574.54957486 entropy T*S EENTRO = 0.00125328 eigenvalues EBANDS = -2458.19495956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60124514 eV energy without entropy = -415.60249842 energy(sigma->0) = -415.60166290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12092 total energy-change (2. order) :-0.4616218E-01 (-0.7049394E-03) number of electron 674.0000014 magnetization 0.7437825 augmentation part 200.2150997 magnetization 0.8181217 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.143813 electrons x Angstroem Tr[quadrupol] -14431.538386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000605 eV added-field ion interaction -7.224423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50520E-01 rms(broyden)= 0.50518E-01 rms(prec ) = 0.51695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 23.5875 3.0478 3.0478 1.7835 1.7835 1.9271 1.9271 1.5736 1.1225 1.1225 1.1875 1.1875 0.7152 0.7152 0.8383 0.8383 0.7573 0.7573 0.5897 0.5897 0.5953 0.5069 0.4055 0.4055 0.1248 0.3582 0.3582 0.3254 0.3254 0.2962 0.2736 0.2692 0.2543 0.2483 0.2418 0.2012 0.1962 0.1912 0.1684 0.1662 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.42724295 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403141.45305003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85103101 PAW double counting = 62209.47348955 -60588.38847940 entropy T*S EENTRO = 0.00047011 eigenvalues EBANDS = -2491.79223638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64740732 eV energy without entropy = -415.64787743 energy(sigma->0) = -415.64756403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11066 total energy-change (2. order) :-0.4469780E-01 (-0.2985150E-03) number of electron 674.0000014 magnetization 0.9081537 augmentation part 200.2267638 magnetization 0.9006049 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.101164 electrons x Angstroem Tr[quadrupol] -14430.779570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -4.176475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46819E-01 rms(broyden)= 0.46817E-01 rms(prec ) = 0.49930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 23.6028 3.2707 2.5098 2.5098 1.7876 1.7876 1.8259 1.8259 1.1421 1.1421 1.1666 1.1666 0.9772 0.9772 0.8116 0.8116 0.7154 0.7154 0.6050 0.6050 0.5681 0.5306 0.5306 0.4054 0.4054 0.4236 0.1248 0.3502 0.3278 0.3169 0.2918 0.2735 0.2688 0.2543 0.2483 0.2427 0.2012 0.1962 0.1912 0.1684 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47549627 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403123.96988927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76629131 PAW double counting = 62209.51154844 -60588.42970605 entropy T*S EENTRO = 0.00001880 eigenvalues EBANDS = -2512.27998947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69210512 eV energy without entropy = -415.69212392 energy(sigma->0) = -415.69211139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) :-0.5494461E-01 (-0.5036244E-03) number of electron 674.0000014 magnetization 0.7736766 augmentation part 200.2387285 magnetization 0.6767371 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.036757 electrons x Angstroem Tr[quadrupol] -14429.633532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -0.969138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48481E-01 rms(broyden)= 0.48479E-01 rms(prec ) = 0.54885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 23.6070 5.1212 2.8694 2.8694 1.7919 1.7919 1.6440 1.6440 1.5472 1.5472 1.0860 1.0860 0.9740 0.9740 0.8280 0.8280 0.7154 0.7154 0.6424 0.6424 0.5947 0.5947 0.5744 0.4055 0.4055 0.4660 0.1248 0.3628 0.3314 0.3314 0.2927 0.2927 0.2737 0.2670 0.2543 0.2481 0.2422 0.2012 0.1962 0.1912 0.1684 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68309337 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403099.58783722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67024374 PAW double counting = 62205.13983417 -60584.00204336 entropy T*S EENTRO = 0.00009432 eigenvalues EBANDS = -2539.88455961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74704973 eV energy without entropy = -415.74714405 energy(sigma->0) = -415.74708117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12567 total energy-change (2. order) :-0.1195191E+00 (-0.8386271E-03) number of electron 674.0000014 magnetization 0.2775404 augmentation part 200.2500965 magnetization 0.1489317 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.045349 electrons x Angstroem Tr[quadrupol] -14428.046280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 0.925062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50073E-01 rms(broyden)= 0.50071E-01 rms(prec ) = 0.56740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 23.7691 7.9306 2.7094 2.7094 1.7903 1.7903 1.7300 1.7300 1.5272 1.5272 1.2673 1.0730 1.0730 0.7154 0.7154 0.8052 0.8052 0.7976 0.7976 0.6858 0.5983 0.5983 0.5474 0.5474 0.4055 0.4055 0.3926 0.1248 0.3442 0.3323 0.3168 0.2943 0.2743 0.2720 0.2545 0.2526 0.2482 0.2420 0.2012 0.1962 0.1912 0.1684 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57727227 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403067.71744218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49702374 PAW double counting = 62205.62202537 -60584.45375160 entropy T*S EENTRO = 0.00005415 eigenvalues EBANDS = -2573.62587547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86656886 eV energy without entropy = -415.86662301 energy(sigma->0) = -415.86658691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.7657235E-01 (-0.4234101E-03) number of electron 674.0000014 magnetization -0.2276607 augmentation part 200.2545416 magnetization -0.2729049 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.077726 electrons x Angstroem Tr[quadrupol] -14427.313687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 1.353612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42734E-01 rms(broyden)= 0.42734E-01 rms(prec ) = 0.49082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 24.2681 5.3704 2.8690 1.6440 1.6440 1.8270 1.8270 1.5570 1.5570 1.0297 1.0297 0.9609 0.9609 0.8613 0.8613 0.6795 0.6795 0.5535 0.5535 0.5901 0.5901 0.4771 0.3592 0.3592 0.1407 0.3236 0.1666 0.1682 0.1681 0.1916 0.2018 0.1960 0.3019 0.2988 0.2870 0.2701 0.2537 0.2417 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00570587 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403052.48005535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38690573 PAW double counting = 62209.86009746 -60588.72456725 entropy T*S EENTRO = -0.00018528 eigenvalues EBANDS = -2589.22516724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94314121 eV energy without entropy = -415.94295593 energy(sigma->0) = -415.94307945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12366 total energy-change (2. order) : 0.7300594E-01 (-0.7357227E-03) number of electron 674.0000014 magnetization -0.1567326 augmentation part 200.2341111 magnetization -0.0754180 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.014158 electrons x Angstroem Tr[quadrupol] -14428.697432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.331058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33490E-01 rms(broyden)= 0.33487E-01 rms(prec ) = 0.34854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 24.1552 6.5473 2.9066 1.6375 1.6375 1.9157 1.9157 1.6614 1.6614 1.0502 1.0502 1.1312 1.1312 0.8232 0.8232 0.6862 0.6862 0.6085 0.6085 0.5464 0.5464 0.4987 0.4030 0.1403 0.3500 0.3500 0.3131 0.3131 0.1666 0.1682 0.1681 0.1915 0.1959 0.2017 0.2913 0.2723 0.2723 0.2410 0.2441 0.2467 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32120724 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403081.71882742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54027695 PAW double counting = 62195.58817040 -60574.34763324 entropy T*S EENTRO = 0.00073104 eigenvalues EBANDS = -2558.48818509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87013527 eV energy without entropy = -415.87086631 energy(sigma->0) = -415.87037895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) :-0.5646604E-01 (-0.3156702E-03) number of electron 674.0000014 magnetization -0.0359376 augmentation part 200.2287849 magnetization 0.0332976 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.002223 electrons x Angstroem Tr[quadrupol] -14428.325191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.058604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19297E-01 rms(broyden)= 0.19296E-01 rms(prec ) = 0.20902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 24.0267 7.8720 2.9168 1.6404 1.6404 2.0967 2.0967 1.5635 1.5635 1.0665 1.0665 1.2015 1.2015 0.8084 0.8084 0.8475 0.6374 0.6374 0.5939 0.5939 0.5031 0.5031 0.4929 0.4020 0.1397 0.3484 0.3484 0.1665 0.1682 0.1680 0.1915 0.1960 0.2017 0.3128 0.3128 0.2924 0.2739 0.2723 0.2410 0.2448 0.2471 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71087496 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403076.29538164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49581973 PAW double counting = 62204.20979519 -60582.97832371 entropy T*S EENTRO = 0.00074999 eigenvalues EBANDS = -2564.30426069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92660131 eV energy without entropy = -415.92735130 energy(sigma->0) = -415.92685131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11061 total energy-change (2. order) :-0.4542830E-01 (-0.1435468E-03) number of electron 674.0000014 magnetization -0.0269022 augmentation part 200.2215110 magnetization 0.0014475 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.002616 electrons x Angstroem Tr[quadrupol] -14428.152891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.068970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12639E-01 rms(broyden)= 0.12638E-01 rms(prec ) = 0.13568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 24.0518 8.9576 2.9137 1.6379 1.6379 2.0668 2.0668 1.5930 1.4586 1.4586 1.0519 1.0519 1.0663 1.0663 0.8146 0.8146 0.6897 0.6897 0.5995 0.5995 0.5003 0.5003 0.5428 0.5428 0.3722 0.3612 0.1429 0.3401 0.3134 0.3134 0.1669 0.1682 0.1682 0.1915 0.1959 0.2017 0.2916 0.2676 0.2573 0.2573 0.2409 0.2456 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72124026 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403074.97883342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46160830 PAW double counting = 62207.84604804 -60586.62073642 entropy T*S EENTRO = 0.00050223 eigenvalues EBANDS = -2565.63598346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97202961 eV energy without entropy = -415.97253184 energy(sigma->0) = -415.97219702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.3330677E-01 (-0.6610685E-04) number of electron 674.0000014 magnetization -0.0096217 augmentation part 200.2210905 magnetization 0.0050859 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.000938 electrons x Angstroem Tr[quadrupol] -14428.071457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.061120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11713E-01 rms(broyden)= 0.11712E-01 rms(prec ) = 0.12528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 24.0131 9.9929 2.9162 1.6375 1.6375 2.2159 2.1163 2.1163 1.4585 1.4585 1.0505 1.0505 1.1260 1.1260 0.8154 0.8154 0.7080 0.7080 0.6062 0.6062 0.5602 0.5602 0.5148 0.5148 0.3939 0.1470 0.3503 0.3503 0.1671 0.1681 0.1681 0.1915 0.1959 0.2019 0.3141 0.3141 0.2873 0.2873 0.2706 0.2706 0.2542 0.2410 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59115085 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403074.45215331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42745027 PAW double counting = 62207.68080522 -60586.46759724 entropy T*S EENTRO = 0.00036619 eigenvalues EBANDS = -2566.01948322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00533638 eV energy without entropy = -416.00570257 energy(sigma->0) = -416.00545844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.3697275E-01 (-0.6922133E-04) number of electron 674.0000014 magnetization 0.0525309 augmentation part 200.2216872 magnetization 0.0609451 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.012038 electrons x Angstroem Tr[quadrupol] -14428.056198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.999835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94608E-02 rms(broyden)= 0.94604E-02 rms(prec ) = 0.10380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 16.5861 8.5670 2.3207 2.2312 2.2312 1.5313 1.5313 1.2664 1.2664 1.2293 1.2293 0.8625 0.8625 0.8078 0.8078 0.6972 0.6132 0.5652 0.5652 0.4711 0.4711 0.4476 0.1402 0.3749 0.3544 0.3418 0.1656 0.1670 0.1680 0.1962 0.1920 0.3097 0.2974 0.2933 0.2272 0.2696 0.2646 0.2403 0.2484 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65243213 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403074.96908442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38890674 PAW double counting = 62207.22629318 -60586.03359235 entropy T*S EENTRO = 0.00037687 eigenvalues EBANDS = -2564.54176613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04230913 eV energy without entropy = -416.04268600 energy(sigma->0) = -416.04243475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10893 total energy-change (2. order) :-0.1465911E-01 (-0.3251423E-04) number of electron 674.0000014 magnetization 0.1192975 augmentation part 200.2203020 magnetization 0.1174882 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.025497 electrons x Angstroem Tr[quadrupol] -14428.127716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -2.345856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64777E-02 rms(broyden)= 0.64769E-02 rms(prec ) = 0.70997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 16.1694 9.2439 2.4991 2.2025 2.2025 1.5967 1.5967 1.2528 1.2528 1.2891 1.2891 0.8709 0.8709 0.8193 0.8193 0.8467 0.6497 0.5945 0.5945 0.5128 0.4140 0.4140 0.4376 0.1445 0.3550 0.3550 0.3419 0.1655 0.1668 0.1680 0.1962 0.1921 0.3090 0.2964 0.2932 0.2249 0.2695 0.2405 0.2510 0.2484 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30639569 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403077.71918989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37917025 PAW double counting = 62207.16093452 -60585.97262299 entropy T*S EENTRO = 0.00028878 eigenvalues EBANDS = -2560.44606947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05696824 eV energy without entropy = -416.05725702 energy(sigma->0) = -416.05706450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11022 total energy-change (2. order) :-0.1878479E-01 (-0.2421316E-04) number of electron 674.0000014 magnetization 0.0986536 augmentation part 200.2194337 magnetization 0.0810256 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.029815 electrons x Angstroem Tr[quadrupol] -14428.117645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -2.832141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70720E-02 rms(broyden)= 0.70717E-02 rms(prec ) = 0.73614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 16.1283 9.7219 2.6204 2.1940 2.1940 1.6023 1.6023 1.5716 1.3204 1.3204 1.0846 1.0846 0.8773 0.8773 0.8404 0.8404 0.6252 0.6252 0.5903 0.5903 0.4273 0.4273 0.4541 0.3964 0.1464 0.3506 0.3490 0.1655 0.1668 0.1680 0.1962 0.1920 0.3128 0.3128 0.2963 0.2920 0.2243 0.2691 0.2404 0.2493 0.2482 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82010339 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403078.37776592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36603006 PAW double counting = 62206.22229383 -60585.02702029 entropy T*S EENTRO = 0.00035148 eigenvalues EBANDS = -2559.31387045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07575303 eV energy without entropy = -416.07610452 energy(sigma->0) = -416.07587019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9427 total energy-change (2. order) :-0.1572676E-01 (-0.1174889E-04) number of electron 674.0000014 magnetization 0.0449675 augmentation part 200.2196192 magnetization 0.0283002 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.036875 electrons x Angstroem Tr[quadrupol] -14428.138843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -3.502692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57596E-02 rms(broyden)= 0.57593E-02 rms(prec ) = 0.62387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 16.3412 10.1185 2.7993 2.3632 1.5980 1.5980 2.0339 2.0339 1.3367 1.3367 1.1822 1.1822 0.8879 0.8879 0.7413 0.7413 0.6904 0.6904 0.5823 0.5823 0.4803 0.4803 0.4493 0.4493 0.1461 0.3695 0.3550 0.1655 0.1668 0.1679 0.1962 0.1921 0.2230 0.3245 0.3100 0.3058 0.2931 0.2893 0.2692 0.2486 0.2406 0.2464 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14953907 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403079.35176899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35284946 PAW double counting = 62204.23661943 -60583.03520859 entropy T*S EENTRO = 0.00035972 eigenvalues EBANDS = -2557.67799474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09147979 eV energy without entropy = -416.09183951 energy(sigma->0) = -416.09159970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9215 total energy-change (2. order) :-0.9736786E-02 (-0.9467973E-05) number of electron 674.0000014 magnetization -0.0029697 augmentation part 200.2200445 magnetization -0.0103753 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.045268 electrons x Angstroem Tr[quadrupol] -14428.180817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -4.299956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31247E-02 rms(broyden)= 0.31243E-02 rms(prec ) = 0.38362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 16.4046 10.4951 3.0695 2.6082 2.0638 2.0638 1.6618 1.6618 1.3461 1.3461 1.1806 1.1806 0.9019 0.9019 0.8740 0.7443 0.7443 0.6346 0.6346 0.5937 0.5937 0.4824 0.4431 0.4431 0.1424 0.3971 0.3513 0.3513 0.1656 0.1671 0.1679 0.1962 0.1920 0.2230 0.3239 0.3103 0.2985 0.2931 0.2823 0.2692 0.2486 0.2470 0.2435 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35225457 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403080.66206742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34470844 PAW double counting = 62202.51008647 -60581.30587170 entropy T*S EENTRO = 0.00039988 eigenvalues EBANDS = -2555.57485168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10121658 eV energy without entropy = -416.10161646 energy(sigma->0) = -416.10134987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8238 total energy-change (2. order) :-0.3433250E-02 (-0.4719818E-05) number of electron 674.0000014 magnetization -0.0201199 augmentation part 200.2201269 magnetization -0.0184839 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.050367 electrons x Angstroem Tr[quadrupol] -14428.201115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -4.934637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21869E-02 rms(broyden)= 0.21865E-02 rms(prec ) = 0.29170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2071 12.5601 8.4802 3.0910 2.5591 2.0615 1.3813 1.3813 1.2462 1.2462 1.2331 0.9069 0.9069 0.9166 0.9166 0.9549 0.6318 0.6318 0.6130 0.5864 0.4783 0.4783 0.4492 0.1340 0.3858 0.2012 0.1916 0.1660 0.1682 0.1674 0.3572 0.3508 0.3266 0.3068 0.2929 0.2792 0.2693 0.2491 0.2407 0.2418 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71755935 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403081.48661054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34208221 PAW double counting = 62202.22001363 -60581.01545041 entropy T*S EENTRO = 0.00040461 eigenvalues EBANDS = -2554.11677353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10464983 eV energy without entropy = -416.10505443 energy(sigma->0) = -416.10478469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7340 total energy-change (2. order) :-0.1207020E-02 (-0.2164554E-05) number of electron 674.0000014 magnetization -0.0244534 augmentation part 200.2204889 magnetization -0.0188895 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.052100 electrons x Angstroem Tr[quadrupol] -14428.210260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -5.104394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17283E-02 rms(broyden)= 0.17279E-02 rms(prec ) = 0.20301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 12.6209 8.2779 3.5875 2.6308 2.0524 1.3836 1.3836 1.3092 1.3092 1.2875 0.9000 0.9000 1.0560 0.9080 0.9080 0.6426 0.6426 0.6337 0.6337 0.5326 0.5326 0.1314 0.4135 0.4135 0.1661 0.1682 0.1674 0.1915 0.2012 0.3656 0.3519 0.3434 0.3177 0.3047 0.2929 0.2771 0.2694 0.2492 0.2409 0.2418 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.54779717 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403081.77617232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34136358 PAW double counting = 62202.41620306 -60581.21279664 entropy T*S EENTRO = 0.00041762 eigenvalues EBANDS = -2553.65679416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10585685 eV energy without entropy = -416.10627446 energy(sigma->0) = -416.10599605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.1097388E-02 (-0.1475183E-05) number of electron 674.0000014 magnetization -0.0210742 augmentation part 200.2204512 magnetization -0.0151307 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.055013 electrons x Angstroem Tr[quadrupol] -14428.235239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -5.389766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13198E-02 rms(broyden)= 0.13193E-02 rms(prec ) = 0.13834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 12.5945 8.5302 4.0395 2.6291 1.9752 1.3086 1.3086 1.6548 1.3544 1.3544 1.1921 0.8967 0.8967 0.9072 0.9072 0.8475 0.6807 0.6359 0.6359 0.5720 0.5107 0.5107 0.1270 0.4114 0.4114 0.1661 0.1683 0.1675 0.2010 0.1916 0.3598 0.3530 0.3407 0.3101 0.3030 0.2927 0.2755 0.2694 0.2491 0.2431 0.2411 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26241620 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403082.50254001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34178840 PAW double counting = 62202.65118285 -60581.44873816 entropy T*S EENTRO = 0.00042508 eigenvalues EBANDS = -2552.64561346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10695423 eV energy without entropy = -416.10737931 energy(sigma->0) = -416.10709593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6553 total energy-change (2. order) :-0.4944766E-03 (-0.8660242E-06) number of electron 674.0000014 magnetization -0.0132644 augmentation part 200.2204176 magnetization -0.0081185 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.057542 electrons x Angstroem Tr[quadrupol] -14428.303655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -4.779102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10954E-02 rms(broyden)= 0.10948E-02 rms(prec ) = 0.11656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 12.5803 8.7940 4.3194 2.6366 2.0215 2.0215 1.2920 1.2920 1.4094 1.4094 1.1898 0.8865 0.8865 0.9400 0.9400 0.9025 0.7155 0.6339 0.6339 0.5905 0.5461 0.5461 0.1321 0.4328 0.1661 0.1682 0.1675 0.2009 0.1916 0.3904 0.3603 0.3603 0.3594 0.3215 0.3089 0.2991 0.2921 0.2748 0.2695 0.2492 0.2406 0.2417 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87307182 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403083.25250975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34279092 PAW double counting = 62202.84095984 -60581.64068471 entropy T*S EENTRO = 0.00041968 eigenvalues EBANDS = -2552.50562137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10744871 eV energy without entropy = -416.10786839 energy(sigma->0) = -416.10758860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5253 total energy-change (2. order) :-0.1778932E-03 (-0.3551771E-06) number of electron 674.0000014 magnetization -0.0049071 augmentation part 200.2203656 magnetization -0.0015598 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.058725 electrons x Angstroem Tr[quadrupol] -14428.340185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -4.351762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65593E-03 rms(broyden)= 0.65497E-03 rms(prec ) = 0.70070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 12.5013 9.1228 4.4270 2.6586 2.1641 2.1641 1.3356 1.3356 1.4238 1.4238 1.1853 0.8748 0.8748 0.9368 0.9368 0.9031 0.9031 0.6151 0.6151 0.6029 0.6029 0.4941 0.4941 0.1358 0.4065 0.4065 0.1661 0.1681 0.1674 0.1996 0.1915 0.3578 0.3578 0.3325 0.3186 0.3078 0.2914 0.2892 0.2747 0.2694 0.2492 0.2432 0.2408 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.30040785 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403083.56159681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34319279 PAW double counting = 62202.90710057 -60581.70749948 entropy T*S EENTRO = 0.00041655 eigenvalues EBANDS = -2552.62377293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10762660 eV energy without entropy = -416.10804315 energy(sigma->0) = -416.10776545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5004 total energy-change (2. order) :-0.1062127E-03 (-0.2141077E-06) number of electron 674.0000014 magnetization -0.0009925 augmentation part 200.2203581 magnetization 0.0003297 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.059270 electrons x Angstroem Tr[quadrupol] -14428.352127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -4.215284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45106E-03 rms(broyden)= 0.44967E-03 rms(prec ) = 0.60019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0749 10.0358 4.0661 3.3406 2.1994 2.1994 1.7909 1.7909 1.3441 1.3441 1.3445 0.9940 0.9940 0.9448 0.9264 0.8491 0.7542 0.7542 0.6116 0.6116 0.5366 0.5366 0.1137 0.1799 0.1662 0.1678 0.1919 0.3962 0.3646 0.3646 0.3451 0.3248 0.3123 0.2979 0.2522 0.2395 0.2436 0.2421 0.2796 0.2736 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43688386 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403083.67206824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34333183 PAW double counting = 62202.87624161 -60581.67633902 entropy T*S EENTRO = 0.00041340 eigenvalues EBANDS = -2552.65032112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10773282 eV energy without entropy = -416.10814622 energy(sigma->0) = -416.10787062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3740 total energy-change (2. order) :-0.4021557E-04 (-0.1119488E-06) number of electron 674.0000014 magnetization 0.0006063 augmentation part 200.2203011 magnetization 0.0011699 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.059904 electrons x Angstroem Tr[quadrupol] -14428.368538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -4.081661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38502E-03 rms(broyden)= 0.38340E-03 rms(prec ) = 0.52319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0712 10.1359 4.2362 3.2443 2.2265 2.2265 1.8251 1.8251 1.3016 1.3016 1.3220 0.9944 0.9944 1.1812 0.8614 0.8614 0.8024 0.8024 0.7015 0.5826 0.5316 0.5316 0.1133 0.4533 0.3902 0.1812 0.1663 0.1677 0.1919 0.3637 0.3450 0.3450 0.3207 0.3015 0.2985 0.2397 0.2421 0.2437 0.2523 0.2776 0.2647 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57050522 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403083.86630275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34375092 PAW double counting = 62202.84442042 -60581.64416927 entropy T*S EENTRO = 0.00041341 eigenvalues EBANDS = -2552.59051583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10777303 eV energy without entropy = -416.10818644 energy(sigma->0) = -416.10791083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3763 total energy-change (2. order) :-0.4763369E-04 (-0.9699946E-07) number of electron 674.0000014 magnetization 0.0022354 augmentation part 200.2203124 magnetization 0.0022909 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.059431 electrons x Angstroem Tr[quadrupol] -14428.500939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -1.566972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63416E-03 rms(broyden)= 0.63313E-03 rms(prec ) = 0.91809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 10.3214 4.2918 3.5855 2.2865 2.2865 1.4948 1.4948 1.5829 1.5829 1.4219 1.4219 0.9302 0.9302 0.9294 0.8594 0.8594 0.8419 0.6867 0.6867 0.5880 0.5880 0.0423 0.4821 0.4342 0.3843 0.1664 0.1677 0.1822 0.1917 0.3647 0.3474 0.3243 0.3167 0.3011 0.3002 0.2760 0.2708 0.2378 0.2419 0.2435 0.2526 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08519550 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403084.01120283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34394246 PAW double counting = 62202.74559322 -60581.54507094 entropy T*S EENTRO = 0.00041849 eigenvalues EBANDS = -2554.96082143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10782067 eV energy without entropy = -416.10823916 energy(sigma->0) = -416.10796016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2923 total energy-change (2. order) :-0.1877933E-04 (-0.3700100E-07) number of electron 674.0000014 magnetization -0.0006450 augmentation part 200.2203163 magnetization -0.0010469 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.059558 electrons x Angstroem Tr[quadrupol] -14428.557994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -0.504118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19423E-03 rms(broyden)= 0.19101E-03 rms(prec ) = 0.27229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 10.5063 4.0936 3.5506 2.4007 2.4007 1.6530 1.6530 1.4795 1.4795 1.5674 1.5674 0.9421 0.9421 0.9051 0.9051 0.9490 0.8400 0.7026 0.7026 0.0432 0.5901 0.5901 0.5541 0.4363 0.4363 0.1664 0.1677 0.1821 0.1916 0.3845 0.3662 0.3474 0.3229 0.3119 0.3013 0.3002 0.2757 0.2712 0.2571 0.2530 0.2375 0.2428 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14804890 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403084.06753826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34396534 PAW double counting = 62202.68113205 -60581.48024961 entropy T*S EENTRO = 0.00041451 eigenvalues EBANDS = -2555.96773724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10783945 eV energy without entropy = -416.10825395 energy(sigma->0) = -416.10797761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3241 total energy-change (2. order) :-0.2097144E-04 (-0.4807346E-07) number of electron 674.0000014 magnetization -0.0000007 augmentation part 200.2203536 magnetization 0.0003131 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.060249 electrons x Angstroem Tr[quadrupol] -14428.591477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 0.029308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53069E-03 rms(broyden)= 0.52949E-03 rms(prec ) = 0.75653E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 10.5402 4.0344 3.6132 2.9076 2.2076 1.4668 1.4668 1.7203 1.7203 1.8681 1.5449 0.9186 0.9186 0.8687 0.8687 0.9204 0.8209 0.8209 0.0304 0.6643 0.6643 0.5848 0.5848 0.5342 0.4619 0.3888 0.1662 0.1677 0.1820 0.1917 0.3643 0.3476 0.3283 0.3150 0.3009 0.3009 0.2327 0.2403 0.2424 0.2495 0.2606 0.2797 0.2671 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68147267 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403084.15076733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34389720 PAW double counting = 62202.62439569 -60581.42349997 entropy T*S EENTRO = 0.00041297 eigenvalues EBANDS = -2556.41789650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10786042 eV energy without entropy = -416.10827339 energy(sigma->0) = -416.10799807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3419 total energy-change (2. order) :-0.1512247E-04 (-0.5543045E-07) number of electron 674.0000014 magnetization -0.0002083 augmentation part 200.2203444 magnetization -0.0001623 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.060916 electrons x Angstroem Tr[quadrupol] -14428.606664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 0.211383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80774E-03 rms(broyden)= 0.80697E-03 rms(prec ) = 0.11850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 10.5384 4.9991 3.7968 2.4960 2.4960 2.0011 1.9341 0.9469 0.9469 1.1421 1.1421 0.9162 0.9162 0.8510 0.0130 0.7267 0.6636 0.6636 0.5986 0.4899 0.4899 0.5127 0.1665 0.1674 0.4007 0.3800 0.3800 0.3496 0.3496 0.3552 0.2059 0.3110 0.2308 0.2767 0.2710 0.2353 0.2570 0.2432 0.2474 0.2967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86354529 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403084.24645318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34398305 PAW double counting = 62202.62783474 -60581.42690047 entropy T*S EENTRO = 0.00040975 eigenvalues EBANDS = -2556.50441958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10787554 eV energy without entropy = -416.10828529 energy(sigma->0) = -416.10801212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2339 total energy-change (2. order) : 0.4691028E-06 (-0.7557591E-08) number of electron 674.0000014 magnetization -0.0002083 augmentation part 200.2203444 magnetization -0.0001623 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.061157 electrons x Angstroem Tr[quadrupol] -14428.610244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 0.212219 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86438065 Ewald energy TEWEN = 353192.28349155 -Hartree energ DENC = -403084.31483127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34417030 PAW double counting = 62202.61029199 -60581.40930703 entropy T*S EENTRO = 0.00041125 eigenvalues EBANDS = -2556.43711582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10787507 eV energy without entropy = -416.10828632 energy(sigma->0) = -416.10801215 -------------------------------------------------------------------------------------------------------- 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 -73.8732 2 -73.8691 3 -73.8765 4 -73.8650 5 -73.8707 6 -73.8581 7 -73.8708 8 -73.8662 9 -73.8687 10 -73.8682 11 -73.8736 12 -73.8720 13 -73.8658 14 -73.8676 15 -73.8697 16 -73.8629 17 -74.3978 18 -74.3890 19 -74.3948 20 -74.3849 21 -74.3877 22 -74.3885 23 -74.3813 24 -74.3896 25 -74.3922 26 -74.3912 27 -74.3849 28 -74.3880 29 -74.3978 30 -74.4011 31 -74.3801 32 -74.4022 33 -74.4091 34 -74.3792 35 -74.4234 36 -74.3995 37 -74.3810 38 -74.3917 39 -74.3881 40 -74.3977 41 -74.3813 42 -74.3875 43 -74.3824 44 -74.3807 45 -74.3697 46 -74.3916 47 -74.4077 48 -74.3800 49 -73.9608 50 -73.8531 51 -73.9386 52 -73.8501 53 -73.8780 54 -73.8791 55 -73.8733 56 -73.8935 57 -73.8633 58 -73.8692 59 -73.8831 60 -73.8688 61 -73.8977 62 -73.8461 63 -73.8955 64 -73.8955 65 -41.8894 66 -40.6144 67 -40.0440 68 -40.2410 69 -77.7181 70 -76.5759 71 -76.7017 72 -76.4812 73 -94.6535 E-fermi : -0.2182 XC(G=0): -5.1509 alpha+bet : -5.3835 Fermi energy: -0.2182234392 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6998 1.00000 2 -22.1408 1.00000 3 -21.3589 1.00000 4 -21.0967 1.00000 5 -10.7877 1.00000 6 -10.2091 1.00000 7 -9.8279 1.00000 8 -8.9878 1.00000 9 -8.4651 1.00000 10 -8.0101 1.00000 11 -7.9918 1.00000 12 -7.9896 1.00000 13 -7.9849 1.00000 14 -7.9831 1.00000 15 -7.9819 1.00000 16 -7.8291 1.00000 17 -7.3442 1.00000 18 -7.2992 1.00000 19 -7.0596 1.00000 20 -7.0581 1.00000 21 -7.0559 1.00000 22 -6.9175 1.00000 23 -6.9154 1.00000 24 -6.9131 1.00000 25 -6.9063 1.00000 26 -6.9022 1.00000 27 -6.8920 1.00000 28 -6.8894 1.00000 29 -6.8884 1.00000 30 -6.8851 1.00000 31 -6.7614 1.00000 32 -6.6849 1.00000 33 -6.4626 1.00000 34 -6.4528 1.00000 35 -6.4509 1.00000 36 -6.3048 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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) -37.73944 E6 (eV) : -19.9550 E8 (eV) : -17.7845 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388843.65958387929.63479************ -455.97235 29.42712 150.30839 Hartree399002.67336398293.03184************ -260.74309 13.11163 153.26570 E(xc) -2991.34137 -2991.91276 -3010.94354 -0.69701 0.05719 -0.03859 Local ************************805597.70806 686.36355 -33.21371 -302.13602 n-local 307.90354 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-.456E+01 0.706E-04 -.233E-03 0.972E-02 ----------------------------------------------------------------------------------------------- -.426E+02 -.965E+01 0.102E+01 0.568E-13 -.142E-12 0.191E-10 0.426E+02 0.965E+01 0.103E+01 0.535E-03 -.158E-03 -.205E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02152 6.37381 0.02088 -0.005676 0.003957 -0.012875 9.63598 8.77275 0.01842 -0.000847 -0.000591 -0.025509 8.25089 6.37341 0.02231 0.002011 0.007211 -0.006577 6.86481 8.77407 0.01887 -0.002373 -0.001069 -0.015570 12.40790 3.97164 0.02205 0.006007 -0.001017 -0.005463 11.02212 1.57220 0.02048 0.005803 0.000608 0.004770 9.63646 3.97256 0.01934 0.000372 0.003792 -0.009753 2.70626 1.57296 0.02104 0.006031 0.012992 -0.007518 15.17969 8.77419 0.02208 -0.000023 0.000713 -0.010456 13.79320 6.37365 0.02158 -0.007778 0.000249 -0.014229 12.40750 8.77327 0.02024 -0.002630 -0.000980 -0.015589 5.47877 6.37340 0.02257 0.004273 0.002966 -0.007284 8.25089 1.57140 0.02051 -0.001554 0.000473 -0.003154 6.86508 3.97241 0.02248 -0.001348 0.001184 -0.011049 5.47880 1.57184 0.02216 -0.008029 -0.000965 -0.004725 4.09257 3.97236 0.02093 -0.004094 -0.001530 -0.004964 12.40768 7.17068 2.31450 -0.004045 -0.003184 -0.039134 11.02332 4.77137 2.31317 -0.001845 -0.009093 -0.037470 9.63639 7.17219 2.31775 0.000249 -0.004951 -0.032427 13.79777 4.77086 2.31978 -0.011469 -0.014121 -0.046051 11.02082 9.57199 2.31412 0.006701 -0.001005 -0.036698 4.09417 2.37495 2.32013 0.017703 -0.001548 -0.004848 8.25175 9.57389 2.31084 0.002453 0.003288 -0.051435 12.41514 2.37510 2.32150 0.012731 -0.002260 -0.019207 8.24856 4.77287 2.31588 0.007969 -0.016998 -0.036649 6.86437 7.17093 2.31671 0.014177 -0.003363 -0.038941 5.47668 4.77142 2.31969 0.016169 -0.013127 -0.075513 15.18008 7.16759 2.31591 -0.008082 0.007235 -0.059696 9.63709 2.37127 2.31461 -0.001017 0.002666 -0.020959 13.79388 9.57256 2.31557 -0.007367 0.002749 -0.028655 6.86029 2.37349 2.31691 0.009387 -0.006436 -0.040464 16.56652 9.57002 2.31573 0.003316 0.010135 -0.030759 5.47751 3.16854 4.57675 0.023810 0.001852 0.040247 4.09406 5.56716 4.56994 -0.005350 0.006206 -0.011332 2.71917 3.17012 4.58861 -0.004920 -0.005956 0.051049 12.40533 5.56403 4.56449 -0.018690 -0.005679 0.017869 6.86846 0.76812 4.56756 -0.007627 0.000446 0.051139 11.02274 7.96651 4.56610 0.001715 0.005619 0.026109 4.09290 0.76353 4.56571 -0.002159 -0.006816 0.034355 13.79516 7.96976 4.56176 0.000492 0.022569 0.014637 9.63540 5.56226 4.57036 -0.009528 0.006713 0.053407 8.25338 3.16315 4.56353 0.010984 -0.024236 0.029557 6.86766 5.56520 4.57031 0.048482 0.022227 -0.043150 11.02292 3.16447 4.56619 0.017664 -0.010668 0.020480 8.24946 7.96761 4.56562 -0.002190 -0.001937 0.031555 1.31946 0.76708 4.56356 0.016345 0.006172 0.038285 5.47807 7.96811 4.56630 0.004761 0.054426 -0.035376 9.63570 0.76809 4.57017 0.009657 0.004910 0.032558 6.88194 3.94647 6.84246 -0.120588 0.042875 -0.245868 5.48007 1.54464 6.85971 -0.016100 0.006070 0.055302 4.08463 3.96608 6.88310 -0.028058 0.071453 -0.016802 8.25453 1.55788 6.88630 0.014864 -0.056908 -0.060802 5.49286 6.38521 6.83549 0.003882 0.049379 -0.129707 15.17664 8.76604 6.86354 0.000699 0.011821 0.045338 13.77543 6.37301 6.84164 0.010856 0.021623 -0.017530 12.40666 8.76067 6.86189 0.000869 0.022026 0.028386 2.70271 1.54637 6.86142 0.015390 0.023893 0.049607 12.39600 3.95868 6.86273 0.004936 0.012333 0.045673 11.02223 1.55745 6.86366 -0.007187 0.010031 0.031934 9.64352 3.95685 6.87702 0.095585 0.013492 -0.120247 9.63634 8.75449 6.86293 -0.008780 0.002580 0.021847 8.26099 6.36091 6.88581 0.069030 0.102180 -0.066197 6.86953 8.76184 6.86202 0.017709 0.015338 0.033290 11.01835 6.35852 6.86522 -0.021440 -0.000057 0.026760 7.89327 3.64407 9.31956 1.981760 -1.603128 -0.916068 7.87721 5.29722 9.08903 0.078039 -1.219364 -0.034596 5.50456 4.61363 9.41467 0.315128 -0.084539 -0.003513 4.56492 5.83925 9.36934 -0.160005 -0.011298 -0.070725 7.41017 4.44022 9.37811 -2.327917 2.458623 -1.094606 4.59460 4.87929 9.18513 -0.429922 -0.154447 0.343303 8.82495 3.99826 11.26301 2.850960 1.336276 0.265908 6.47588 5.25703 11.57826 0.948810 1.626166 0.306376 7.44666 4.18339 11.54001 -3.419140 -2.750248 1.920400 ----------------------------------------------------------------------------------- total drift: 0.000665 0.000000 -0.010546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8473116576 eV energy without entropy= -453.8477229113 energy(sigma->0) = -453.84744874 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 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 7.203 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 0.274 7.197 7.837 18 0.366 0.274 7.198 7.837 19 0.366 0.274 7.197 7.837 20 0.366 0.274 7.199 7.838 21 0.366 0.274 7.198 7.837 22 0.366 0.274 7.198 7.837 23 0.365 0.274 7.198 7.837 24 0.365 0.273 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 0.274 7.198 7.839 29 0.366 0.274 7.196 7.835 30 0.366 0.274 7.196 7.836 31 0.365 0.274 7.199 7.838 32 0.366 0.274 7.196 7.835 33 0.366 0.276 7.194 7.836 34 0.366 0.274 7.200 7.841 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.275 7.198 7.839 41 0.365 0.272 7.199 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.275 7.200 7.840 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.198 7.838 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.838 49 0.367 0.222 7.217 7.806 50 0.375 0.214 7.207 7.796 51 0.354 0.214 7.202 7.771 52 0.376 0.215 7.206 7.797 53 0.372 0.216 7.221 7.809 54 0.376 0.216 7.203 7.794 55 0.376 0.215 7.211 7.802 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.205 7.793 58 0.375 0.214 7.205 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.209 7.803 61 0.377 0.216 7.200 7.793 62 0.380 0.219 7.213 7.813 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.200 7.794 65 1.216 0.713 0.403 2.332 66 1.091 0.586 0.316 1.993 67 1.173 0.673 0.358 2.203 68 1.170 0.626 0.351 2.147 69 0.147 0.648 0.000 0.796 70 0.147 0.640 0.000 0.788 71 0.155 0.629 0.000 0.785 72 0.155 0.625 0.000 0.780 73 0.522 0.686 0.133 1.341 -------------------------------------------------- tot 29.47 21.47 462.42 513.37 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): 6087.550 User time (sec): 5107.690 System time (sec): 979.860 Elapsed time (sec): 6093.695 Maximum memory used (kb): 217208. Average memory used (kb): N/A Minor page faults: 177003 Major page faults: 0 Voluntary context switches: 3234