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 2024.10.01 15:08:23 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 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78 40 2.78 53 2.80 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 62 2.78 45 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 26 2.76 39 2.76 62 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 53 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.236- 66 2.75 58 2.76 59 2.77 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.78 60 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.546 0.399 0.329- 69 1.29 71 1.43 66 1.80 73 2.01 66 0.464 0.567 0.301- 69 1.07 65 1.80 62 2.15 60 2.75 67 0.246 0.509 0.331- 70 0.99 68 1.56 68 0.101 0.645 0.330- 70 0.98 67 1.56 69 0.433 0.519 0.327- 66 1.07 65 1.29 70 0.151 0.551 0.317- 68 0.98 67 0.99 71 0.596 0.341 0.374- 65 1.43 72 0.347 0.459 0.397- 73 0.473 0.470 0.392- 65 2.01 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660853890 0.662978150 0.000646330 0.411065260 0.913023710 0.000563260 0.410984770 0.663081750 0.000601140 0.160821640 0.913057860 0.000879450 0.910852700 0.412892600 0.000687690 0.911145380 0.162712460 0.001050900 0.661057730 0.412871290 0.000715420 0.160985620 0.163031010 0.000696160 0.910921100 0.912998930 0.001072550 0.910645530 0.663147900 0.000559350 0.660831300 0.912962640 0.000808160 0.160882070 0.663048960 0.000523380 0.661039260 0.162744970 0.000896850 0.411136760 0.412817670 0.000652490 0.411081250 0.162779400 0.000834250 0.160970920 0.412866210 0.000490840 0.744449060 0.745796590 0.079732630 0.744718210 0.495487350 0.079692510 0.494475040 0.746117380 0.079588270 0.994518490 0.495762400 0.079403050 0.494578640 0.995783360 0.079944440 0.244709340 0.245938750 0.079734890 0.244545020 0.996250770 0.079629190 0.994964710 0.245587570 0.079903030 0.494528440 0.495794740 0.079521320 0.244371900 0.745795280 0.079618180 0.244484490 0.495687620 0.079348430 0.994622570 0.745599590 0.079735900 0.744882400 0.245388650 0.079889290 0.744479260 0.995716390 0.080058680 0.494597800 0.245681600 0.079835020 0.994930070 0.995123110 0.080339790 0.328353710 0.328245180 0.157238280 0.077823440 0.578340570 0.156743210 0.077851190 0.328306240 0.157357800 0.827921230 0.578117790 0.157172820 0.578140590 0.078754590 0.157806470 0.578018570 0.828703530 0.157584880 0.327859410 0.078943420 0.157633150 0.827732680 0.829177890 0.157511450 0.578583860 0.578350470 0.157047800 0.578987570 0.328211230 0.157243030 0.328038830 0.578552370 0.156785930 0.828665120 0.327770530 0.157537780 0.327346930 0.830102700 0.156950260 0.077918410 0.078571180 0.157786760 0.078418580 0.827924530 0.158009290 0.828337240 0.078353950 0.157951670 0.412494010 0.409929900 0.235252730 0.411747020 0.160759570 0.236872570 0.160608730 0.409959890 0.235311500 0.661764520 0.161234980 0.237040980 0.161344730 0.660978880 0.235807270 0.910916200 0.911699220 0.237157530 0.909317210 0.662200090 0.235460520 0.661013950 0.911880560 0.236939530 0.161274440 0.160836120 0.236857930 0.910794430 0.411319700 0.236614100 0.911351890 0.161298710 0.237094880 0.662342670 0.411072020 0.236471740 0.411334150 0.911943030 0.236703330 0.411754960 0.663736040 0.234581590 0.161550270 0.911869210 0.236878210 0.661333900 0.661674490 0.236605210 0.545987630 0.399181640 0.328733540 0.464187060 0.566896670 0.301371450 0.245717310 0.508884010 0.330513390 0.101163720 0.644992980 0.330076600 0.432775370 0.518792450 0.327223420 0.150970340 0.550802340 0.317370080 0.595706110 0.340884380 0.373530720 0.346856500 0.458589560 0.397191490 0.472729020 0.469950180 0.392107640 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) 0.030065516 -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 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 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 0.970587 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 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 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) 0.66085389 0.66297815 0.00064633 0.41106526 0.91302371 0.00056326 0.41098477 0.66308175 0.00060114 0.16082164 0.91305786 0.00087945 0.91085270 0.41289260 0.00068769 0.91114538 0.16271246 0.00105090 0.66105773 0.41287129 0.00071542 0.16098562 0.16303101 0.00069616 0.91092110 0.91299893 0.00107255 0.91064553 0.66314790 0.00055935 0.66083130 0.91296264 0.00080816 0.16088207 0.66304896 0.00052338 0.66103926 0.16274497 0.00089685 0.41113676 0.41281767 0.00065249 0.41108125 0.16277940 0.00083425 0.16097092 0.41286621 0.00049084 0.74444906 0.74579659 0.07973263 0.74471821 0.49548735 0.07969251 0.49447504 0.74611738 0.07958827 0.99451849 0.49576240 0.07940305 0.49457864 0.99578336 0.07994444 0.24470934 0.24593875 0.07973489 0.24454502 0.99625077 0.07962919 0.99496471 0.24558757 0.07990303 0.49452844 0.49579474 0.07952132 0.24437190 0.74579528 0.07961818 0.24448449 0.49568762 0.07934843 0.99462257 0.74559959 0.07973590 0.74488240 0.24538865 0.07988929 0.74447926 0.99571639 0.08005868 0.49459780 0.24568160 0.07983502 0.99493007 0.99512311 0.08033979 0.32835371 0.32824518 0.15723828 0.07782344 0.57834057 0.15674321 0.07785119 0.32830624 0.15735780 0.82792123 0.57811779 0.15717282 0.57814059 0.07875459 0.15780647 0.57801857 0.82870353 0.15758488 0.32785941 0.07894342 0.15763315 0.82773268 0.82917789 0.15751145 0.57858386 0.57835047 0.15704780 0.57898757 0.32821123 0.15724303 0.32803883 0.57855237 0.15678593 0.82866512 0.32777053 0.15753778 0.32734693 0.83010270 0.15695026 0.07791841 0.07857118 0.15778676 0.07841858 0.82792453 0.15800929 0.82833724 0.07835395 0.15795167 0.41249401 0.40992990 0.23525273 0.41174702 0.16075957 0.23687257 0.16060873 0.40995989 0.23531150 0.66176452 0.16123498 0.23704098 0.16134473 0.66097888 0.23580727 0.91091620 0.91169922 0.23715753 0.90931721 0.66220009 0.23546052 0.66101395 0.91188056 0.23693953 0.16127444 0.16083612 0.23685793 0.91079443 0.41131970 0.23661410 0.91135189 0.16129871 0.23709488 0.66234267 0.41107202 0.23647174 0.41133415 0.91194303 0.23670333 0.41175496 0.66373604 0.23458159 0.16155027 0.91186921 0.23687821 0.66133390 0.66167449 0.23660521 0.54598763 0.39918164 0.32873354 0.46418706 0.56689667 0.30137145 0.24571731 0.50888401 0.33051339 0.10116372 0.64499298 0.33007660 0.43277537 0.51879245 0.32722342 0.15097034 0.55080234 0.31737008 0.59570611 0.34088438 0.37353072 0.34685650 0.45858956 0.39719149 0.47272902 0.46995018 0.39210764 position of ions in cartesian coordinates (Angst): 11.00200593 6.36560880 0.01877745 9.61873947 8.76643033 0.01636406 8.23230655 6.36660352 0.01746457 6.84450305 8.76675822 0.02555014 12.38738095 3.96440330 0.01997905 11.00376499 1.56228960 0.03053118 9.61781123 3.96419869 0.02078468 2.68858541 1.56534817 0.02022513 15.16045328 8.76619240 0.03116016 13.77236160 6.36723866 0.01625047 12.38753177 8.76584397 0.02347900 5.45926142 6.36628868 0.01520545 8.23104393 1.56260174 0.02605566 6.84666545 3.96368386 0.01895641 5.45997559 1.56293232 0.02423697 4.07337115 3.96414992 0.01426009 12.38791694 7.16079306 2.31642523 11.00332444 4.75743980 2.31525964 9.61825852 7.16387314 2.31223122 13.77435963 4.76008070 2.30685013 11.00341778 9.56105012 2.32257882 4.07641667 2.36138985 2.31649088 8.23391137 9.56553797 2.31342004 12.39247538 2.35801798 2.32137576 8.23119975 4.76039121 2.31028616 6.84360474 7.16078048 2.31310018 5.45839393 4.75936270 2.30526329 15.16047330 7.15890156 2.31652023 9.61873538 2.35610804 2.32097658 13.77366945 9.56040710 2.32589777 6.84547927 2.35892081 2.31939990 16.54710346 9.55471070 2.33406469 5.46003485 3.15165802 4.56815131 4.06882213 5.55295800 4.55376833 2.68307721 3.15224429 4.57162366 12.38384556 5.55081897 4.56624954 6.84635836 0.75616506 4.58465860 11.00230932 7.95682706 4.57822088 4.07256298 0.75797812 4.57962324 13.77349401 7.96138164 4.57608756 9.62075718 5.55305305 4.56261741 8.23859893 3.15133205 4.56828931 6.84410898 5.55499161 4.55500945 11.00430569 3.14710065 4.57685251 8.23089440 7.97026124 4.55978364 1.29942888 0.75440404 4.58408598 5.45897637 7.94934746 4.59055101 9.61804240 0.75231830 4.58887701 6.84570494 3.93595683 6.83465926 5.45616009 1.54353885 6.88171952 4.05324455 3.93624478 6.83636667 8.23071426 1.54810352 6.88661224 5.45291550 6.34641274 6.85076999 15.15319408 8.75371319 6.88999830 13.75238051 6.35813823 6.84069607 12.38355834 8.75545433 6.88366487 2.67962026 1.54427385 6.88129420 12.37801563 3.94930105 6.87421035 10.99821749 1.54871543 6.88817817 9.62208307 3.94692294 6.87007445 9.61572993 8.75605414 6.87680269 8.24447259 6.37288571 6.81516103 6.84599208 8.75534536 6.88188338 11.00010098 6.35309166 6.87395207 8.26615278 3.83275702 9.55050228 8.28895786 5.44307898 8.75556757 5.54521560 4.88606831 9.60221122 4.69707770 6.19292354 9.58952141 7.67403634 4.98120456 9.50662965 4.72713764 5.28854868 9.22036636 8.49420865 3.27301376 10.85196842 6.38773085 4.40316433 11.53937086 7.84624378 4.51224373 11.39167275 -------------------------------------------------------------------------------------------------------- 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 4618 (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) : 0.4224762E+04 (-0.2538191E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14393.525791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739330 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -404024.84257065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70190011 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00350644 eigenvalues EBANDS = 2478.07266396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.76205262 eV energy without entropy = 4224.75854618 energy(sigma->0) = 4224.76088381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327573E+04 (-0.3925048E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14393.525791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739330 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -404024.84257065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70190011 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00422220 eigenvalues EBANDS = -1849.50139591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.81129149 eV energy without entropy = -102.81551369 energy(sigma->0) = -102.81269889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3226992E+03 (-0.3021384E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14393.525791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739330 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -404024.84257065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70190011 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00120512 eigenvalues EBANDS = -2172.19762249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.51053515 eV energy without entropy = -425.51174027 energy(sigma->0) = -425.51093686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8665791E+01 (-0.8529800E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14393.525791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739330 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -404024.84257065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70190011 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01159706 eigenvalues EBANDS = -2180.87380513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.17632585 eV energy without entropy = -434.18792291 energy(sigma->0) = -434.18019154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.3025337E+00 (-0.3016511E+00) number of electron 674.0000009 magnetization 69.8674056 augmentation part 188.2742545 magnetization 53.6835429 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14393.525791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99147E+01 rms(broyden)= 0.99144E+01 rms(prec ) = 0.99903E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739330 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -404024.84257065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70190011 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01170794 eigenvalues EBANDS = -2181.17644968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47885953 eV energy without entropy = -434.49056747 energy(sigma->0) = -434.48276218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9686 total energy-change (2. order) : 0.4801803E+02 (-0.1103376E+02) number of electron 674.0000010 magnetization 67.1984033 augmentation part 199.3081667 magnetization 50.2509695 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.803470 electrons x Angstroem Tr[quadrupol] -14380.623455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018886 eV added-field ion interaction 9.245585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72716E+01 rms(broyden)= 0.72711E+01 rms(prec ) = 0.78123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 0.9018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.87900987 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403188.68763126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.50103521 PAW double counting = 52021.23687819 -50313.10425675 entropy T*S EENTRO = 0.01213689 eigenvalues EBANDS = -2893.61524025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.46083235 eV energy without entropy = -386.47296924 energy(sigma->0) = -386.46487798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.4171832E+03 (-0.4396288E+02) number of electron 674.0000008 magnetization 65.7229562 augmentation part 181.2597512 magnetization 46.5729037 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.409133 electrons x Angstroem Tr[quadrupol] -14385.739951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.201716 eV added-field ion interaction -341.464525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15793E+02 rms(broyden)= 0.15793E+02 rms(prec ) = 0.20882E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5872 1.0483 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1010.98606985 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403960.32518555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43285137 PAW double counting = 55827.01609686 -54151.39529545 entropy T*S EENTRO = -0.00425960 eigenvalues EBANDS = -2146.67153845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -803.64402521 eV energy without entropy = -803.63976561 energy(sigma->0) = -803.64260535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9952 total energy-change (2. order) : 0.3098996E+03 (-0.1019473E+02) number of electron 674.0000010 magnetization 62.8333904 augmentation part 195.5244492 magnetization 51.1110137 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.799848 electrons x Angstroem Tr[quadrupol] -14394.420027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.094771 eV added-field ion interaction 79.781759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90935E+01 rms(broyden)= 0.90932E+01 rms(prec ) = 0.10157E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6185 1.3780 0.3182 0.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.33929947 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403732.57202524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.95469421 PAW double counting = 57796.37923814 -56144.55562166 entropy T*S EENTRO = -0.00959154 eigenvalues EBANDS = -2462.59770073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.74447159 eV energy without entropy = -493.73488005 energy(sigma->0) = -493.74127441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.5516707E+02 (-0.6650596E+01) number of electron 674.0000009 magnetization 60.5816129 augmentation part 199.2770403 magnetization 49.5695258 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.907172 electrons x Angstroem Tr[quadrupol] -14373.236314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024076 eV added-field ion interaction -29.385497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66539E+01 rms(broyden)= 0.66537E+01 rms(prec ) = 0.91620E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6916 1.6466 0.6457 0.3565 0.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.24273825 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403114.10673227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.56654776 PAW double counting = 60559.03656017 -58937.19583965 entropy T*S EENTRO = -0.01290326 eigenvalues EBANDS = -2891.42500838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -438.57740162 eV energy without entropy = -438.56449836 energy(sigma->0) = -438.57310053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) : 0.6558193E+02 (-0.3459218E+01) number of electron 674.0000010 magnetization 58.4488067 augmentation part 199.4720793 magnetization 42.6635952 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.900065 electrons x Angstroem Tr[quadrupol] -14405.700864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.105619 eV added-field ion interaction -84.224063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23801E+01 rms(broyden)= 0.23797E+01 rms(prec ) = 0.30777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 1.7532 0.6705 0.6705 0.3213 0.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.32262890 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403875.44086298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25203770 PAW double counting = 60721.50521032 -59093.46757742 entropy T*S EENTRO = -0.01875842 eigenvalues EBANDS = -2018.46539031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.99547644 eV energy without entropy = -372.97671802 energy(sigma->0) = -372.98922363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10398 total energy-change (2. order) :-0.6025455E+00 (-0.1708763E+01) number of electron 674.0000010 magnetization 56.8960051 augmentation part 201.0577339 magnetization 40.1494378 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.702210 electrons x Angstroem Tr[quadrupol] -14404.224335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014426 eV added-field ion interaction -35.317096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32493E+01 rms(broyden)= 0.32489E+01 rms(prec ) = 0.37779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6933 2.0758 0.6917 0.4940 0.4940 0.2853 0.1190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.32078912 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403739.37143679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74437147 PAW double counting = 61248.48883049 -59624.35031777 entropy T*S EENTRO = -0.01542352 eigenvalues EBANDS = -2199.73207067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.59802191 eV energy without entropy = -373.58259839 energy(sigma->0) = -373.59288074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10015 total energy-change (2. order) : 0.1573972E+01 (-0.4186940E+00) number of electron 674.0000010 magnetization 55.4190314 augmentation part 201.0607373 magnetization 37.6441535 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.152473 electrons x Angstroem Tr[quadrupol] -14403.551407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000680 eV added-field ion interaction -5.848804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22651E+01 rms(broyden)= 0.22650E+01 rms(prec ) = 0.28904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 2.1517 0.6819 0.5261 0.5261 0.1188 0.3168 0.3260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.80282640 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403723.56171600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.83559911 PAW double counting = 61866.33489145 -60247.84138672 entropy T*S EENTRO = 0.00723868 eigenvalues EBANDS = -2236.91873852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.02404983 eV energy without entropy = -372.03128850 energy(sigma->0) = -372.02646272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) :-0.2315798E+01 (-0.2879488E+00) number of electron 674.0000010 magnetization 53.9919458 augmentation part 200.8058160 magnetization 38.1556369 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.010729 electrons x Angstroem Tr[quadrupol] -14398.640252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.443591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14515E+01 rms(broyden)= 0.14514E+01 rms(prec ) = 0.15452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 2.0956 0.6227 0.6227 0.6650 0.6650 0.1189 0.2892 0.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20871661 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403652.53039737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.20820497 PAW double counting = 62221.38866112 -60606.13885156 entropy T*S EENTRO = -0.00608392 eigenvalues EBANDS = -2308.78733337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.33984776 eV energy without entropy = -374.33376383 energy(sigma->0) = -374.33781978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) :-0.4703083E+01 (-0.1465877E+00) number of electron 674.0000010 magnetization 52.7826250 augmentation part 200.7009945 magnetization 36.7841598 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.046259 electrons x Angstroem Tr[quadrupol] -14394.976350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.498446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14655E+01 rms(broyden)= 0.14654E+01 rms(prec ) = 0.17141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6544 2.0241 0.9094 0.9094 0.5166 0.5166 0.1189 0.3143 0.3143 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15069411 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403593.97673198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.35539129 PAW double counting = 62111.48646411 -60494.11761443 entropy T*S EENTRO = -0.00070161 eigenvalues EBANDS = -2373.25766774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.04293048 eV energy without entropy = -379.04222887 energy(sigma->0) = -379.04269661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) :-0.2314565E+01 (-0.8557754E-01) number of electron 674.0000010 magnetization 50.2220765 augmentation part 200.5947880 magnetization 34.2432765 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.108519 electrons x Angstroem Tr[quadrupol] -14394.139027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction 3.191402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12649E+01 rms(broyden)= 0.12649E+01 rms(prec ) = 0.15279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6956 1.9828 1.2130 1.2130 0.5046 0.5046 0.5363 0.1189 0.3638 0.3014 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.84336872 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403581.58264328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.99665505 PAW double counting = 61971.45942573 -60351.54868070 entropy T*S EENTRO = -0.00533108 eigenvalues EBANDS = -2390.83752539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.35749519 eV energy without entropy = -381.35216410 energy(sigma->0) = -381.35571816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.6261804E+01 (-0.1958452E+00) number of electron 674.0000010 magnetization 47.5141576 augmentation part 200.3602193 magnetization 32.2902786 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.323325 electrons x Angstroem Tr[quadrupol] -14392.916684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003058 eV added-field ion interaction 17.226064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12464E+01 rms(broyden)= 0.12464E+01 rms(prec ) = 0.14497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.0876 1.3398 1.3398 0.7084 0.5332 0.5332 0.1189 0.3714 0.2840 0.2840 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.87531704 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403564.55874459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.92244938 PAW double counting = 61973.95339426 -60352.56995209 entropy T*S EENTRO = -0.01112334 eigenvalues EBANDS = -2425.54787533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61929890 eV energy without entropy = -387.60817556 energy(sigma->0) = -387.61559112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10994 total energy-change (2. order) :-0.3418002E+01 (-0.1269702E+00) number of electron 674.0000010 magnetization 45.7852540 augmentation part 200.2496443 magnetization 31.0193244 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.518533 electrons x Angstroem Tr[quadrupol] -14391.989705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007866 eV added-field ion interaction 33.814720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84463E+00 rms(broyden)= 0.84461E+00 rms(prec ) = 0.95694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 2.1583 1.6395 1.0917 0.8304 0.5542 0.5542 0.4725 0.1189 0.3126 0.3126 0.2860 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.45916502 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403545.24677782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.29327138 PAW double counting = 62044.91712308 -60423.47299234 entropy T*S EENTRO = -0.01040212 eigenvalues EBANDS = -2462.29392377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.03730079 eV energy without entropy = -391.02689868 energy(sigma->0) = -391.03383342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) :-0.2590337E+01 (-0.4164302E-01) number of electron 674.0000010 magnetization 44.1773433 augmentation part 200.2834074 magnetization 30.0673114 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.586256 electrons x Angstroem Tr[quadrupol] -14391.548879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010055 eV added-field ion interaction 43.478588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78676E+00 rms(broyden)= 0.78675E+00 rms(prec ) = 0.88119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7031 2.2243 1.7370 0.9356 0.9356 0.5693 0.5693 0.4520 0.4520 0.1189 0.3929 0.3006 0.2470 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.12084373 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403523.00595032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.25871979 PAW double counting = 62022.71457591 -60401.22831164 entropy T*S EENTRO = -0.01166344 eigenvalues EBANDS = -2494.79308783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62763804 eV energy without entropy = -393.61597460 energy(sigma->0) = -393.62375022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.1829272E+01 (-0.2936395E-01) number of electron 674.0000010 magnetization 40.8131681 augmentation part 200.3276466 magnetization 27.3849627 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.653027 electrons x Angstroem Tr[quadrupol] -14390.565871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012476 eV added-field ion interaction 44.533768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73889E+00 rms(broyden)= 0.73888E+00 rms(prec ) = 0.82319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7628 2.4978 1.7655 1.2254 1.2254 0.6789 0.6789 0.5378 0.5378 0.1189 0.3557 0.2975 0.2975 0.2589 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.17360374 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403504.84499617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.92929300 PAW double counting = 61981.35728246 -60359.68911325 entropy T*S EENTRO = -0.01296669 eigenvalues EBANDS = -2514.68724918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.45691032 eV energy without entropy = -395.44394363 energy(sigma->0) = -395.45258809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11926 total energy-change (2. order) :-0.3242086E+01 (-0.8550293E-01) number of electron 674.0000010 magnetization 37.0139797 augmentation part 200.3603601 magnetization 24.9010937 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.725814 electrons x Angstroem Tr[quadrupol] -14389.825233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015412 eV added-field ion interaction 49.497563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72787E+00 rms(broyden)= 0.72787E+00 rms(prec ) = 0.80036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7873 2.8357 1.9067 1.4047 1.4047 0.6809 0.6809 0.5384 0.5384 0.1189 0.3915 0.3006 0.3006 0.2741 0.2029 0.2309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.13446236 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403486.65556470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.67344448 PAW double counting = 61904.43137543 -60282.20541834 entropy T*S EENTRO = -0.00783396 eigenvalues EBANDS = -2539.38669724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.69899621 eV energy without entropy = -398.69116225 energy(sigma->0) = -398.69638489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12262 total energy-change (2. order) :-0.3110642E+01 (-0.8893908E-01) number of electron 674.0000010 magnetization 31.3093991 augmentation part 200.3101566 magnetization 20.3720999 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.789280 electrons x Angstroem Tr[quadrupol] -14388.701123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018225 eV added-field ion interaction 37.341297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57323E+00 rms(broyden)= 0.57322E+00 rms(prec ) = 0.61348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8736 3.8535 2.2129 1.5033 1.5033 0.7358 0.7358 0.5443 0.5443 0.6022 0.1189 0.3304 0.3304 0.3070 0.2559 0.2043 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.97538284 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403476.60097334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.40086586 PAW double counting = 61813.21987493 -60190.16854156 entropy T*S EENTRO = -0.01108011 eigenvalues EBANDS = -2538.94240244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.80963806 eV energy without entropy = -401.79855795 energy(sigma->0) = -401.80594469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13110 total energy-change (2. order) :-0.4974062E+01 (-0.1687033E+00) number of electron 674.0000010 magnetization 25.9517865 augmentation part 200.1022229 magnetization 17.0383059 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.714594 electrons x Angstroem Tr[quadrupol] -14389.183792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014939 eV added-field ion interaction 31.675766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48780E+00 rms(broyden)= 0.48779E+00 rms(prec ) = 0.50575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9238 4.9426 2.2912 1.5728 1.5728 0.7762 0.7762 0.5450 0.5450 0.5689 0.1189 0.3994 0.3255 0.3060 0.3060 0.2585 0.2035 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.31313834 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403487.59311624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52746330 PAW double counting = 61656.35844497 -60031.83826393 entropy T*S EENTRO = -0.01835379 eigenvalues EBANDS = -2524.85024835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.78369994 eV energy without entropy = -406.76534615 energy(sigma->0) = -406.77758201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12677 total energy-change (2. order) :-0.3329325E+01 (-0.1222594E+00) number of electron 674.0000010 magnetization 23.7262085 augmentation part 199.9466229 magnetization 17.0114557 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.567759 electrons x Angstroem Tr[quadrupol] -14390.396563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009430 eV added-field ion interaction 23.473032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46243E+00 rms(broyden)= 0.46242E+00 rms(prec ) = 0.47011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 5.2233 2.3354 1.6086 1.6086 0.7821 0.7821 0.5450 0.5450 0.4837 0.4837 0.1189 0.3363 0.2931 0.2931 0.2702 0.2143 0.2060 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.11591240 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403506.91544215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83346307 PAW double counting = 61530.29434742 -59904.95489889 entropy T*S EENTRO = -0.02857648 eigenvalues EBANDS = -2498.77506592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11302477 eV energy without entropy = -410.08444829 energy(sigma->0) = -410.10349928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11125 total energy-change (2. order) :-0.1041055E+01 (-0.2045211E-01) number of electron 674.0000010 magnetization 24.4920225 augmentation part 199.9030721 magnetization 18.9204383 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.516940 electrons x Angstroem Tr[quadrupol] -14392.127841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007818 eV added-field ion interaction 39.880284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47387E+00 rms(broyden)= 0.47386E+00 rms(prec ) = 0.47820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 5.1542 2.2997 1.5802 1.5802 0.7863 0.7863 0.5448 0.5448 0.3311 0.5213 0.5213 0.1189 0.3268 0.3092 0.3092 0.2697 0.2465 0.2039 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.52477742 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403518.47073903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92573784 PAW double counting = 61489.63321936 -59864.24225601 entropy T*S EENTRO = -0.03136017 eigenvalues EBANDS = -2503.81069508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15407991 eV energy without entropy = -411.12271974 energy(sigma->0) = -411.14362652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) : 0.1564451E+00 (-0.2455266E-02) number of electron 674.0000010 magnetization 26.3576558 augmentation part 199.9175650 magnetization 20.3529021 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.577143 electrons x Angstroem Tr[quadrupol] -14392.398898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009745 eV added-field ion interaction 54.856641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47582E+00 rms(broyden)= 0.47582E+00 rms(prec ) = 0.48528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8912 5.1565 2.2729 1.5404 1.5404 1.2049 0.8024 0.8024 0.5443 0.5443 0.5923 0.5923 0.1189 0.3278 0.3278 0.3023 0.3023 0.2544 0.2034 0.2034 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.49920715 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403514.17177740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06948738 PAW double counting = 61501.73310138 -59876.33946842 entropy T*S EENTRO = -0.03135903 eigenvalues EBANDS = -2523.07406164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99763481 eV energy without entropy = -410.96627577 energy(sigma->0) = -410.98718179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11241 total energy-change (2. order) : 0.4790559E+00 (-0.8377992E-02) number of electron 674.0000010 magnetization 29.6332776 augmentation part 199.9588048 magnetization 22.4635141 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.613481 electrons x Angstroem Tr[quadrupol] -14390.703271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011010 eV added-field ion interaction 40.006477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46032E+00 rms(broyden)= 0.46031E+00 rms(prec ) = 0.46822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 5.3971 2.6721 2.2756 1.5250 1.5250 0.8575 0.8575 0.5438 0.5438 0.6552 0.6552 0.1189 0.4043 0.3326 0.3149 0.3149 0.2761 0.2538 0.2040 0.1927 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.64777709 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403499.93860273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54701784 PAW double counting = 61525.24161372 -59899.86789498 entropy T*S EENTRO = -0.02572377 eigenvalues EBANDS = -2522.44000187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51857893 eV energy without entropy = -410.49285516 energy(sigma->0) = -410.51000434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11955 total energy-change (2. order) : 0.4137201E+00 (-0.1460193E-01) number of electron 674.0000010 magnetization 34.3209417 augmentation part 200.0125080 magnetization 25.4534426 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.686267 electrons x Angstroem Tr[quadrupol] -14388.851156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013778 eV added-field ion interaction 34.515241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48189E+00 rms(broyden)= 0.48188E+00 rms(prec ) = 0.49232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0522 5.6082 4.8759 2.2998 1.5282 1.5282 0.9493 0.9493 0.5437 0.5437 0.6521 0.6521 0.5215 0.1189 0.3390 0.3390 0.3129 0.3129 0.2568 0.2435 0.2038 0.1936 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.15377403 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403474.66286747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15921896 PAW double counting = 61557.86360549 -59932.65442052 entropy T*S EENTRO = -0.00895444 eigenvalues EBANDS = -2542.27245066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10485887 eV energy without entropy = -410.09590443 energy(sigma->0) = -410.10187406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12261 total energy-change (2. order) : 0.6755385E+00 (-0.1696519E-01) number of electron 674.0000010 magnetization 27.4824015 augmentation part 200.0209862 magnetization 17.3156851 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.819409 electrons x Angstroem Tr[quadrupol] -14387.190005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019643 eV added-field ion interaction 38.766719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65577E+00 rms(broyden)= 0.65576E+00 rms(prec ) = 0.66070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 6.9135 2.2676 1.4333 1.4333 1.5673 1.5673 0.9483 0.9483 0.5438 0.5438 0.6677 0.6677 0.5787 0.1189 0.3389 0.3389 0.3110 0.3110 0.2570 0.2475 0.2038 0.1934 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.39938697 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403449.87550214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27603393 PAW double counting = 61596.45110267 -59971.31256372 entropy T*S EENTRO = -0.00788400 eigenvalues EBANDS = -2571.67712987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.42932039 eV energy without entropy = -409.42143639 energy(sigma->0) = -409.42669239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12817 total energy-change (2. order) :-0.1460683E+01 (-0.3124497E-01) number of electron 674.0000010 magnetization 17.0748805 augmentation part 200.0181263 magnetization 8.7580028 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.620695 electrons x Angstroem Tr[quadrupol] -14390.701328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011271 eV added-field ion interaction 49.736577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50546E+00 rms(broyden)= 0.50546E+00 rms(prec ) = 0.51598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 10.2741 2.2307 1.7478 1.7478 1.6916 1.6916 0.9823 0.9823 0.5439 0.5439 0.6729 0.6729 0.6369 0.1189 0.3732 0.3309 0.3309 0.3014 0.3014 0.2567 0.2481 0.2038 0.1933 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.37761661 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403486.92595922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51924051 PAW double counting = 61535.22819663 -59910.14812007 entropy T*S EENTRO = -0.01053963 eigenvalues EBANDS = -2545.24767415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89000357 eV energy without entropy = -410.87946393 energy(sigma->0) = -410.88649036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15009 total energy-change (2. order) :-0.7673651E+00 (-0.1123800E+00) number of electron 674.0000010 magnetization 11.6080442 augmentation part 199.9208327 magnetization 8.0197682 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.109239 electrons x Angstroem Tr[quadrupol] -14394.384596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction 4.516322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61678E+00 rms(broyden)= 0.61674E+00 rms(prec ) = 0.63130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2288 13.0058 2.2292 1.8633 1.8633 1.7596 1.7596 1.0009 1.0009 0.5440 0.5440 0.6688 0.6688 0.5989 0.4903 0.1189 0.3391 0.3391 0.3048 0.3048 0.2628 0.2534 0.2286 0.2038 0.1933 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.16828338 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403556.24247328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70547879 PAW double counting = 61446.91464185 -59822.21173862 entropy T*S EENTRO = -0.02064049 eigenvalues EBANDS = -2430.28815602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.65736863 eV energy without entropy = -411.63672814 energy(sigma->0) = -411.65048847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13213 total energy-change (2. order) :-0.1200043E+01 (-0.2299560E-01) number of electron 674.0000010 magnetization 3.2039237 augmentation part 199.8722732 magnetization 1.5275940 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.124438 electrons x Angstroem Tr[quadrupol] -14397.174397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction -3.288297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56042E+00 rms(broyden)= 0.56041E+00 rms(prec ) = 0.57024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 16.6049 2.2396 1.9613 1.9613 1.7043 1.7043 0.9858 0.9858 0.5439 0.5439 0.6926 0.6926 0.6294 0.6294 0.1189 0.3448 0.3448 0.3056 0.3056 0.3021 0.2568 0.2438 0.2038 0.1933 0.1753 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36356087 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403595.86203271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51845167 PAW double counting = 61399.62399858 -59775.11851746 entropy T*S EENTRO = 0.00276399 eigenvalues EBANDS = -2382.70287220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.85741150 eV energy without entropy = -412.86017549 energy(sigma->0) = -412.85833283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13327 total energy-change (2. order) :-0.5080490E+00 (-0.3107361E-01) number of electron 674.0000010 magnetization 2.9972233 augmentation part 199.8684502 magnetization 2.4751726 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.398124 electrons x Angstroem Tr[quadrupol] -14401.273130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004637 eV added-field ion interaction -22.399050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36684E+00 rms(broyden)= 0.36683E+00 rms(prec ) = 0.39068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 16.6298 2.2189 2.0037 2.0037 1.6801 1.6801 0.9534 0.9534 0.5439 0.5439 0.6846 0.6846 0.6478 0.6308 0.1189 0.3434 0.3434 0.3005 0.3005 0.2918 0.2575 0.2102 0.2102 0.1757 0.1942 0.2038 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.24862383 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403652.65644278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.99532517 PAW double counting = 61332.80722062 -59708.65021655 entropy T*S EENTRO = 0.00347024 eigenvalues EBANDS = -2306.43067676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.36546047 eV energy without entropy = -413.36893071 energy(sigma->0) = -413.36661722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.2612610E+00 (-0.9156905E-03) number of electron 674.0000010 magnetization 3.7717502 augmentation part 199.8825661 magnetization 3.3408799 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.374799 electrons x Angstroem Tr[quadrupol] -14401.010542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004110 eV added-field ion interaction -26.678055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35028E+00 rms(broyden)= 0.35028E+00 rms(prec ) = 0.37734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 17.8696 1.9238 1.9238 1.9988 1.9988 1.9548 0.9939 0.9939 0.9140 0.9140 0.5439 0.5439 0.6491 0.6491 0.6062 0.6062 0.1189 0.3395 0.3395 0.3244 0.3004 0.3004 0.2562 0.2464 0.2038 0.1933 0.1750 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.97014618 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403650.78114620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69485020 PAW double counting = 61344.03571627 -59720.10884159 entropy T*S EENTRO = 0.00250234 eigenvalues EBANDS = -2303.75718445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62672149 eV energy without entropy = -413.62922383 energy(sigma->0) = -413.62755561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.5064110E+00 (-0.3339379E-02) number of electron 674.0000010 magnetization 3.5047197 augmentation part 199.9631099 magnetization 2.9489767 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.350375 electrons x Angstroem Tr[quadrupol] -14400.068278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003591 eV added-field ion interaction -28.075690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27821E+00 rms(broyden)= 0.27820E+00 rms(prec ) = 0.29584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 20.3284 2.2625 2.2625 1.9082 1.9082 1.5106 1.2620 1.2620 0.9318 0.9318 0.5439 0.5439 0.6644 0.6644 0.5753 0.5753 0.1189 0.3530 0.3530 0.3158 0.3158 0.3005 0.2876 0.2559 0.2465 0.2038 0.1933 0.1750 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.57302973 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403625.01080305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98055919 PAW double counting = 61398.48141907 -59775.44791078 entropy T*S EENTRO = 0.00269579 eigenvalues EBANDS = -2327.02935819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13313246 eV energy without entropy = -414.13582825 energy(sigma->0) = -414.13403106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.4465214E+00 (-0.3247977E-02) number of electron 674.0000010 magnetization 3.1317097 augmentation part 200.0312188 magnetization 2.6316740 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.424733 electrons x Angstroem Tr[quadrupol] -14400.382637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005278 eV added-field ion interaction -21.361587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24764E+00 rms(broyden)= 0.24764E+00 rms(prec ) = 0.28651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 21.1305 2.3756 2.3756 1.8311 1.8311 1.5020 1.3242 1.3242 0.9156 0.9156 0.5439 0.5439 0.6466 0.6466 0.6145 0.4758 0.4758 0.1189 0.3682 0.3288 0.3288 0.2949 0.2949 0.2561 0.2478 0.2349 0.2038 0.1933 0.1750 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.28544652 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403607.83374979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34995987 PAW double counting = 61434.82795080 -59812.57546776 entropy T*S EENTRO = 0.00197137 eigenvalues EBANDS = -2349.95300060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57965382 eV energy without entropy = -414.58162519 energy(sigma->0) = -414.58031094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) :-0.4418414E-01 (-0.7610009E-03) number of electron 674.0000010 magnetization 2.7928093 augmentation part 200.0360362 magnetization 2.3749820 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.421562 electrons x Angstroem Tr[quadrupol] -14400.844660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005199 eV added-field ion interaction -14.913210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20299E+00 rms(broyden)= 0.20299E+00 rms(prec ) = 0.22026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 21.7532 2.4972 2.4972 1.7503 1.7503 1.4938 1.3196 1.3196 1.0024 1.0024 0.5439 0.5439 0.6669 0.6669 0.6565 0.5823 0.5823 0.1189 0.3666 0.3396 0.3396 0.3049 0.3049 0.2960 0.2562 0.2463 0.2038 0.1933 0.1750 0.1679 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.73390232 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403607.47525746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24958187 PAW double counting = 61438.25820932 -59816.11681502 entropy T*S EENTRO = 0.00153019 eigenvalues EBANDS = -2356.59222494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62383796 eV energy without entropy = -414.62536815 energy(sigma->0) = -414.62434802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10820 total energy-change (2. order) :-0.1843599E+00 (-0.1064424E-02) number of electron 674.0000010 magnetization 2.4876336 augmentation part 200.0460476 magnetization 2.1475475 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.371115 electrons x Angstroem Tr[quadrupol] -14400.693027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004029 eV added-field ion interaction -20.879455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19091E+00 rms(broyden)= 0.19090E+00 rms(prec ) = 0.21705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 22.2950 2.6241 2.6241 1.6811 1.6811 1.4384 1.3275 1.3275 1.1237 1.1237 0.7363 0.7363 0.5439 0.5439 0.6089 0.6089 0.6036 0.4292 0.1189 0.3438 0.3438 0.3059 0.3059 0.3099 0.2606 0.2541 0.2466 0.2038 0.1933 0.1749 0.1685 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.76882662 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403602.76892374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98817191 PAW double counting = 61447.91906253 -59825.95063363 entropy T*S EENTRO = 0.00107375 eigenvalues EBANDS = -2355.08301109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80819790 eV energy without entropy = -414.80927164 energy(sigma->0) = -414.80855581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11203 total energy-change (2. order) :-0.1086439E+00 (-0.1219847E-02) number of electron 674.0000010 magnetization 2.3175998 augmentation part 200.0662703 magnetization 2.0163374 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.338408 electrons x Angstroem Tr[quadrupol] -14400.580607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003350 eV added-field ion interaction -12.981212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13548E+00 rms(broyden)= 0.13548E+00 rms(prec ) = 0.15713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 22.7078 2.6395 2.6395 1.6471 1.6471 1.6705 1.4594 1.4594 1.0425 1.0425 0.7786 0.7786 0.5439 0.5439 0.6492 0.6492 0.5431 0.5431 0.1189 0.3689 0.3689 0.3226 0.3226 0.2995 0.2995 0.2571 0.2502 0.2449 0.2038 0.1933 0.1750 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.66774905 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403589.43276049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75382649 PAW double counting = 61460.80198520 -59839.06544534 entropy T*S EENTRO = -0.00030863 eigenvalues EBANDS = -2375.95912380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91684177 eV energy without entropy = -414.91653313 energy(sigma->0) = -414.91673889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10514 total energy-change (2. order) :-0.1892130E+00 (-0.4658536E-03) number of electron 674.0000010 magnetization 2.2643078 augmentation part 200.0833716 magnetization 1.9841413 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.304720 electrons x Angstroem Tr[quadrupol] -14399.735892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002716 eV added-field ion interaction -17.143972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10311E+00 rms(broyden)= 0.10311E+00 rms(prec ) = 0.10920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 22.9038 2.6780 2.6780 1.9754 1.6386 1.6386 1.5076 1.5076 1.0099 1.0099 0.8413 0.8413 0.5439 0.5439 0.6556 0.6556 0.5738 0.4607 0.4186 0.4186 0.1189 0.3613 0.3247 0.3247 0.2996 0.2996 0.2569 0.2470 0.2452 0.2038 0.1933 0.1750 0.1683 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.50562264 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403572.38593765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48841978 PAW double counting = 61459.47118241 -59837.73642824 entropy T*S EENTRO = -0.00041000 eigenvalues EBANDS = -2388.76573952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10605482 eV energy without entropy = -415.10564482 energy(sigma->0) = -415.10591815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.1990878E+00 (-0.5464953E-03) number of electron 674.0000010 magnetization 2.1888707 augmentation part 200.1009903 magnetization 1.9111585 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.254264 electrons x Angstroem Tr[quadrupol] -14398.855462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001891 eV added-field ion interaction -15.822538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91876E-01 rms(broyden)= 0.91875E-01 rms(prec ) = 0.96202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 23.0157 2.9226 2.9226 2.1675 1.6549 1.6549 1.4863 1.4863 1.0065 1.0065 0.9124 0.9124 0.5439 0.5439 0.6514 0.6514 0.6425 0.5415 0.5415 0.4391 0.1189 0.3576 0.3286 0.3286 0.3017 0.3017 0.2751 0.2558 0.2466 0.2373 0.2038 0.1933 0.1750 0.1683 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.82788172 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403551.00726937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22386191 PAW double counting = 61460.08565848 -59838.31056968 entropy T*S EENTRO = -0.00017173 eigenvalues EBANDS = -2411.44176971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30514262 eV energy without entropy = -415.30497089 energy(sigma->0) = -415.30508537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11950 total energy-change (2. order) :-0.1349652E+00 (-0.8058800E-03) number of electron 674.0000010 magnetization 1.9008672 augmentation part 200.1204122 magnetization 1.6216882 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.177224 electrons x Angstroem Tr[quadrupol] -14397.757032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000919 eV added-field ion interaction -11.028418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87763E-01 rms(broyden)= 0.87760E-01 rms(prec ) = 0.93664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 23.1483 3.2116 3.2116 2.2269 1.6818 1.6818 1.4798 1.4798 0.9520 0.9520 0.9886 0.9886 0.5439 0.5439 0.6865 0.6865 0.6616 0.5925 0.5925 0.4728 0.1189 0.3498 0.3498 0.3181 0.3181 0.3014 0.3014 0.2565 0.2470 0.2441 0.2038 0.1933 0.1750 0.1959 0.1683 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.62297382 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403522.08965905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00796616 PAW double counting = 61468.67897713 -59846.89104086 entropy T*S EENTRO = -0.00008635 eigenvalues EBANDS = -2445.08647446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44010785 eV energy without entropy = -415.44002150 energy(sigma->0) = -415.44007907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11891 total energy-change (2. order) :-0.4514460E-01 (-0.7004394E-03) number of electron 674.0000010 magnetization 1.3392957 augmentation part 200.1352088 magnetization 1.0913057 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.106407 electrons x Angstroem Tr[quadrupol] -14396.828409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction -5.986587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63485E-01 rms(broyden)= 0.63482E-01 rms(prec ) = 0.66793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 23.3331 3.6299 3.6299 2.2365 1.7036 1.7036 1.4640 1.4640 1.3059 0.9870 0.9870 0.8455 0.8455 0.7765 0.5439 0.5439 0.6358 0.6358 0.5506 0.5506 0.1189 0.3823 0.3823 0.3252 0.3252 0.3015 0.3015 0.2838 0.2563 0.2466 0.2412 0.2038 0.1933 0.1750 0.1650 0.1682 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.66539314 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403496.19649242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88276798 PAW double counting = 61478.69667302 -59856.92059991 entropy T*S EENTRO = -0.00045818 eigenvalues EBANDS = -2475.92977184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48525245 eV energy without entropy = -415.48479427 energy(sigma->0) = -415.48509972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12197 total energy-change (2. order) :-0.5211881E-01 (-0.8659770E-03) number of electron 674.0000010 magnetization 0.8926720 augmentation part 200.1549307 magnetization 0.7214382 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.024701 electrons x Angstroem Tr[quadrupol] -14395.719963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.873832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43985E-01 rms(broyden)= 0.43981E-01 rms(prec ) = 0.45603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 23.5202 3.8664 3.8664 1.7094 1.7094 2.0697 1.9156 1.3161 1.3161 0.9613 0.9613 0.9695 0.9695 0.7998 0.5439 0.5439 0.6314 0.6314 0.5381 0.5381 0.5442 0.1189 0.3614 0.3614 0.3241 0.3241 0.3010 0.3010 0.2822 0.2563 0.2466 0.2406 0.2038 0.1933 0.1750 0.1649 0.1685 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77846158 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403466.09755693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73634752 PAW double counting = 61492.19564583 -59870.47790820 entropy T*S EENTRO = -0.00120161 eigenvalues EBANDS = -2510.98839522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53737126 eV energy without entropy = -415.53616964 energy(sigma->0) = -415.53697072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11893 total energy-change (2. order) :-0.7468838E-01 (-0.7200305E-03) number of electron 674.0000010 magnetization 0.5639598 augmentation part 200.1702511 magnetization 0.4551681 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.043863 electrons x Angstroem Tr[quadrupol] -14394.522941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 1.159082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38041E-01 rms(broyden)= 0.38037E-01 rms(prec ) = 0.42782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 23.8402 5.1983 3.2912 2.4037 2.4037 1.7109 1.7109 1.3550 1.3550 1.0437 0.9385 0.9385 0.8768 0.8768 0.5439 0.5439 0.7112 0.6294 0.6294 0.5783 0.5783 0.1189 0.3774 0.3774 0.3242 0.3242 0.3246 0.2995 0.2995 0.2663 0.2562 0.2466 0.2411 0.2038 0.1933 0.1750 0.1650 0.1687 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81133693 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403438.09003958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59254429 PAW double counting = 61503.98324282 -59882.30031342 entropy T*S EENTRO = -0.00123448 eigenvalues EBANDS = -2540.92483196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61205964 eV energy without entropy = -415.61082516 energy(sigma->0) = -415.61164815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12320 total energy-change (2. order) :-0.7812663E-01 (-0.9498186E-03) number of electron 674.0000010 magnetization 0.3099513 augmentation part 200.1853474 magnetization 0.2439279 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.101259 electrons x Angstroem Tr[quadrupol] -14393.222573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction 7.207603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32627E-01 rms(broyden)= 0.32624E-01 rms(prec ) = 0.35114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 24.1853 6.6769 2.7371 2.7371 2.6999 1.7085 1.7085 1.4009 1.4009 1.0964 0.9428 0.9428 0.8607 0.8607 0.8609 0.5439 0.5439 0.6300 0.6300 0.5599 0.5599 0.5399 0.1189 0.3776 0.3776 0.3262 0.3262 0.3022 0.3022 0.2929 0.2636 0.2562 0.2467 0.2401 0.2038 0.1933 0.1750 0.1650 0.1686 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.85961431 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403407.18343809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45067967 PAW double counting = 61516.34127379 -59894.70962198 entropy T*S EENTRO = -0.00113336 eigenvalues EBANDS = -2577.76479638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69018627 eV energy without entropy = -415.68905291 energy(sigma->0) = -415.68980848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.3936715E-01 (-0.3701674E-03) number of electron 674.0000010 magnetization 0.1093983 augmentation part 200.1884874 magnetization 0.0811031 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.131595 electrons x Angstroem Tr[quadrupol] -14392.527921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction 6.225820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28263E-01 rms(broyden)= 0.28262E-01 rms(prec ) = 0.31220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 24.4574 7.8617 2.9399 2.9399 2.4336 1.7069 1.7069 1.3924 1.3924 1.1876 1.1876 0.9401 0.9401 0.8461 0.8461 0.5439 0.5439 0.6261 0.6261 0.6386 0.5740 0.5740 0.1189 0.4037 0.3691 0.3272 0.3272 0.3306 0.3017 0.3017 0.2837 0.2566 0.2526 0.2465 0.2404 0.2038 0.1933 0.1750 0.1650 0.1686 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.87762478 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403395.30014528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38935872 PAW double counting = 61518.76508925 -59897.16216109 entropy T*S EENTRO = -0.00128145 eigenvalues EBANDS = -2588.61527410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72955341 eV energy without entropy = -415.72827196 energy(sigma->0) = -415.72912626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11295 total energy-change (2. order) :-0.4915445E-01 (-0.2692911E-03) number of electron 674.0000010 magnetization 0.0332998 augmentation part 200.1848415 magnetization 0.0362894 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.116245 electrons x Angstroem Tr[quadrupol] -14392.366505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction 8.967960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33681E-01 rms(broyden)= 0.33680E-01 rms(prec ) = 0.41524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 24.5427 8.3806 3.0775 3.0775 2.2467 1.7072 1.7072 1.3941 1.3941 1.4081 1.2329 0.9445 0.9445 0.8389 0.8389 0.5439 0.5439 0.6396 0.6396 0.6499 0.5710 0.5710 0.4449 0.4318 0.1189 0.3530 0.3394 0.3209 0.3209 0.3013 0.3013 0.2784 0.2560 0.2465 0.2499 0.2397 0.2038 0.1933 0.1750 0.1650 0.1686 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.61987613 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403391.02401327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34073931 PAW double counting = 61516.43462629 -59894.83305127 entropy T*S EENTRO = -0.00140369 eigenvalues EBANDS = -2595.63271713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77870787 eV energy without entropy = -415.77730417 energy(sigma->0) = -415.77823997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.3784670E-01 (-0.1255519E-03) number of electron 674.0000010 magnetization -0.1528923 augmentation part 200.1804194 magnetization -0.1345103 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.117257 electrons x Angstroem Tr[quadrupol] -14392.178766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction 5.897345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17642E-01 rms(broyden)= 0.17642E-01 rms(prec ) = 0.19520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 24.8433 8.9471 3.2987 3.2987 2.1980 2.1980 1.7066 1.7066 1.3530 1.3530 1.1844 0.9470 0.9470 0.8787 0.8787 0.5439 0.5439 0.7355 0.7355 0.6347 0.6347 0.5713 0.5713 0.4486 0.1189 0.3713 0.3713 0.3278 0.3278 0.3054 0.3054 0.3061 0.2765 0.2561 0.2466 0.2494 0.2398 0.2038 0.1933 0.1750 0.1650 0.1686 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.54925343 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403391.31461556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31309963 PAW double counting = 61514.23015261 -59892.62285308 entropy T*S EENTRO = -0.00127224 eigenvalues EBANDS = -2592.28755512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81655457 eV energy without entropy = -415.81528233 energy(sigma->0) = -415.81613049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11914 total energy-change (2. order) :-0.5761198E-01 (-0.2079243E-03) number of electron 674.0000010 magnetization -0.1881518 augmentation part 200.1717647 magnetization -0.1328171 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.087664 electrons x Angstroem Tr[quadrupol] -14392.312455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction 6.763016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16962E-01 rms(broyden)= 0.16961E-01 rms(prec ) = 0.20196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 24.8960 9.5743 3.3997 3.3997 2.4033 2.4033 1.7070 1.7070 1.3604 1.3604 1.2366 0.9414 0.9414 0.9187 0.9187 0.7722 0.7722 0.5439 0.5439 0.6346 0.6346 0.5709 0.5463 0.5463 0.1189 0.3847 0.3847 0.3351 0.3351 0.3141 0.3141 0.3021 0.3021 0.2760 0.2561 0.2465 0.2494 0.2398 0.2038 0.1933 0.1750 0.1650 0.1686 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.41510264 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403395.27842654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27767681 PAW double counting = 61507.31884353 -59885.67976287 entropy T*S EENTRO = -0.00120319 eigenvalues EBANDS = -2589.24363270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87416655 eV energy without entropy = -415.87296336 energy(sigma->0) = -415.87376549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11061 total energy-change (2. order) :-0.3954527E-01 (-0.6806092E-04) number of electron 674.0000010 magnetization -0.1715623 augmentation part 200.1664455 magnetization -0.1121298 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.074223 electrons x Angstroem Tr[quadrupol] -14392.370553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 6.833348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14570E-01 rms(broyden)= 0.14569E-01 rms(prec ) = 0.17375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5757 24.8673 9.9280 2.8829 2.7024 2.2394 2.2394 1.5872 1.5872 1.2682 1.1369 1.1369 0.9036 0.9036 0.7167 0.7167 0.7425 0.7425 0.6106 0.6106 0.4515 0.0925 0.3915 0.3674 0.3279 0.3279 0.3309 0.1755 0.1650 0.1686 0.1679 0.1927 0.2034 0.3120 0.2858 0.2749 0.2749 0.2571 0.2475 0.2461 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.48549791 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403397.50964742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25153431 PAW double counting = 61504.94687757 -59883.29109787 entropy T*S EENTRO = -0.00118988 eigenvalues EBANDS = -2587.11292221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91371182 eV energy without entropy = -415.91252194 energy(sigma->0) = -415.91331519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11581 total energy-change (2. order) :-0.3965743E-01 (-0.7983497E-04) number of electron 674.0000010 magnetization -0.0871161 augmentation part 200.1593226 magnetization -0.0362019 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.056291 electrons x Angstroem Tr[quadrupol] -14392.432958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 3.838835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10400E-01 rms(broyden)= 0.10398E-01 rms(prec ) = 0.10918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5753 24.7627 10.6223 3.0535 2.6896 2.2638 2.2638 1.5684 1.5684 1.4874 1.1820 1.1820 0.8745 0.8745 0.7186 0.7186 0.7552 0.7552 0.6285 0.6285 0.0830 0.5423 0.4382 0.4000 0.1759 0.1650 0.1684 0.1679 0.1928 0.2034 0.3503 0.3270 0.3270 0.3300 0.3084 0.2859 0.2752 0.2570 0.2562 0.2485 0.2453 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.49105361 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403402.93729456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23152723 PAW double counting = 61502.09491482 -59880.42608810 entropy T*S EENTRO = -0.00126870 eigenvalues EBANDS = -2578.72344932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95336925 eV energy without entropy = -415.95210054 energy(sigma->0) = -415.95294635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10594 total energy-change (2. order) :-0.1329227E-01 (-0.1986387E-04) number of electron 674.0000010 magnetization -0.0400782 augmentation part 200.1581944 magnetization -0.0104304 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.049489 electrons x Angstroem Tr[quadrupol] -14392.399581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 2.784296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58891E-02 rms(broyden)= 0.58885E-02 rms(prec ) = 0.64205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5640 24.7151 10.9721 3.1358 2.6771 2.2909 2.2909 1.5493 1.5493 1.5467 1.2233 1.2233 0.8651 0.8651 0.8127 0.8127 0.7266 0.7266 0.7146 0.5908 0.5908 0.0831 0.4559 0.3738 0.3738 0.3567 0.3274 0.3274 0.3283 0.3089 0.1759 0.1650 0.1684 0.1679 0.1928 0.2034 0.2856 0.2754 0.2572 0.2516 0.2453 0.2453 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.43653571 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403403.68610975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22223570 PAW double counting = 61502.15428265 -59880.48297098 entropy T*S EENTRO = -0.00134339 eigenvalues EBANDS = -2576.92652722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96666151 eV energy without entropy = -415.96531812 energy(sigma->0) = -415.96621372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9148 total energy-change (2. order) :-0.5257129E-02 (-0.9141441E-05) number of electron 674.0000010 magnetization -0.0165859 augmentation part 200.1585041 magnetization 0.0002776 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.044363 electrons x Angstroem Tr[quadrupol] -14392.409373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 2.363545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55859E-02 rms(broyden)= 0.55856E-02 rms(prec ) = 0.76228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 24.6758 11.3442 3.2768 2.6722 2.3394 2.3394 1.5414 1.5414 1.4169 1.2964 1.2964 0.9871 0.9871 0.8733 0.8733 0.7215 0.7215 0.6877 0.6877 0.6206 0.6206 0.0891 0.4551 0.3964 0.3653 0.1754 0.1650 0.1686 0.1679 0.1929 0.2034 0.3284 0.3284 0.3296 0.3075 0.3075 0.2861 0.2720 0.2568 0.2493 0.2459 0.2447 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01579795 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403404.37750518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21883572 PAW double counting = 61501.57275553 -59879.89824348 entropy T*S EENTRO = -0.00137376 eigenvalues EBANDS = -2575.81942118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97191864 eV energy without entropy = -415.97054488 energy(sigma->0) = -415.97146072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8740 total energy-change (2. order) :-0.3149342E-02 (-0.6375573E-05) number of electron 674.0000010 magnetization 0.0004655 augmentation part 200.1590490 magnetization 0.0091377 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.040097 electrons x Angstroem Tr[quadrupol] -14392.446439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 2.255941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47272E-02 rms(broyden)= 0.47270E-02 rms(prec ) = 0.66273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 24.6089 11.8097 3.7375 2.7135 2.4720 2.4720 1.5549 1.5549 1.6249 1.6249 1.1999 1.1999 0.8851 0.8851 0.8445 0.7610 0.7610 0.7205 0.7205 0.6032 0.6032 0.0893 0.4651 0.4046 0.4046 0.3447 0.3447 0.1754 0.1650 0.1679 0.1686 0.1929 0.2035 0.3251 0.3251 0.3111 0.2888 0.2859 0.2720 0.2567 0.2486 0.2450 0.2439 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90820468 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403405.19768211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21713200 PAW double counting = 61500.85762645 -59879.17959405 entropy T*S EENTRO = -0.00137955 eigenvalues EBANDS = -2574.89661117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97506798 eV energy without entropy = -415.97368843 energy(sigma->0) = -415.97460813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8507 total energy-change (2. order) :-0.2051838E-02 (-0.6357775E-05) number of electron 674.0000010 magnetization 0.0095322 augmentation part 200.1593472 magnetization 0.0113198 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.035032 electrons x Angstroem Tr[quadrupol] -14392.510274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 2.284544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27231E-02 rms(broyden)= 0.27227E-02 rms(prec ) = 0.37641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 18.7595 9.1491 3.6694 2.3567 2.1526 1.8775 1.3270 1.3270 1.2241 1.2241 1.2019 1.0086 1.0086 0.8451 0.5967 0.5967 0.6839 0.6839 0.6004 0.5253 0.0417 0.3889 0.3623 0.1647 0.1680 0.1680 0.1772 0.1927 0.3442 0.3301 0.3186 0.3130 0.2305 0.2907 0.2831 0.2781 0.2506 0.2413 0.2448 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93681911 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403406.41184660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21768317 PAW double counting = 61500.39428440 -59878.71417163 entropy T*S EENTRO = -0.00138116 eigenvalues EBANDS = -2573.71574287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97711982 eV energy without entropy = -415.97573867 energy(sigma->0) = -415.97665944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6624 total energy-change (2. order) : 0.5455367E-03 (-0.1338952E-05) number of electron 674.0000010 magnetization -0.0004831 augmentation part 200.1598183 magnetization -0.0010367 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.033464 electrons x Angstroem Tr[quadrupol] -14392.545962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 2.282093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20090E-02 rms(broyden)= 0.20087E-02 rms(prec ) = 0.26737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 18.7743 9.4454 3.9206 2.3015 2.3015 1.7851 1.3276 1.3276 1.1246 1.1246 1.1526 1.1526 1.0356 1.0356 0.7359 0.7359 0.6082 0.6082 0.6132 0.5278 0.0396 0.4108 0.3756 0.3646 0.1647 0.1680 0.1680 0.1765 0.1927 0.3395 0.3226 0.3148 0.3071 0.2907 0.2302 0.2806 0.2704 0.2502 0.2409 0.2461 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93437095 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403407.06221538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22012297 PAW double counting = 61500.63320091 -59878.95459587 entropy T*S EENTRO = -0.00135403 eigenvalues EBANDS = -2573.06333959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97657428 eV energy without entropy = -415.97522025 energy(sigma->0) = -415.97612294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6645 total energy-change (2. order) :-0.4514840E-03 (-0.8634728E-06) number of electron 674.0000010 magnetization -0.0096895 augmentation part 200.1595111 magnetization -0.0086062 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.031379 electrons x Angstroem Tr[quadrupol] -14392.572317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 2.233519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18112E-02 rms(broyden)= 0.18109E-02 rms(prec ) = 0.25320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 18.7560 9.6798 4.0376 2.3086 2.3086 1.3588 1.3588 1.7635 1.3862 1.2363 1.2363 1.2142 0.9770 0.9770 0.7928 0.7928 0.5999 0.5999 0.6209 0.5837 0.5282 0.0399 0.3908 0.3716 0.3588 0.1647 0.1680 0.1680 0.1766 0.1927 0.3246 0.3177 0.3130 0.2296 0.2966 0.2890 0.2804 0.2633 0.2497 0.2411 0.2460 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88580100 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403407.60747459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22101513 PAW double counting = 61500.74110363 -59879.06330745 entropy T*S EENTRO = -0.00136682 eigenvalues EBANDS = -2572.47003242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97702577 eV energy without entropy = -415.97565895 energy(sigma->0) = -415.97657016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6588 total energy-change (2. order) :-0.3767256E-03 (-0.6980135E-06) number of electron 674.0000010 magnetization -0.0111203 augmentation part 200.1593992 magnetization -0.0081592 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.029707 electrons x Angstroem Tr[quadrupol] -14392.573237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.760011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15707E-02 rms(broyden)= 0.15703E-02 rms(prec ) = 0.21501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 18.8320 10.0456 4.1456 2.3109 2.3109 1.3404 1.3404 1.7880 1.7193 1.3199 1.3199 1.1709 1.0047 1.0047 0.8280 0.8280 0.6001 0.6001 0.6628 0.6156 0.5296 0.0406 0.4199 0.3859 0.3623 0.1647 0.1680 0.1680 0.1766 0.1927 0.3347 0.3261 0.3176 0.3127 0.2299 0.2872 0.2872 0.2800 0.2566 0.2411 0.2484 0.2464 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41229620 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403408.05837251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22149718 PAW double counting = 61500.83671659 -59879.15986850 entropy T*S EENTRO = -0.00136529 eigenvalues EBANDS = -2571.54554193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97740249 eV energy without entropy = -415.97603720 energy(sigma->0) = -415.97694740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6055 total energy-change (2. order) :-0.3206279E-03 (-0.7181504E-06) number of electron 674.0000010 magnetization -0.0025940 augmentation part 200.1593900 magnetization 0.0007623 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.028213 electrons x Angstroem Tr[quadrupol] -14392.591238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.587330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76195E-03 rms(broyden)= 0.76115E-03 rms(prec ) = 0.90112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 19.2777 10.6324 4.2977 2.3015 2.3015 2.2311 1.7921 1.2981 1.2981 1.3495 1.3495 1.1184 0.9250 0.9250 1.0055 1.0055 0.6051 0.6051 0.6521 0.6521 0.6031 0.0417 0.5265 0.3951 0.3686 0.3630 0.1647 0.1681 0.1681 0.1761 0.1926 0.3292 0.3179 0.3158 0.3158 0.2905 0.2299 0.2831 0.2742 0.2411 0.2506 0.2431 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23961793 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403408.55951645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22210379 PAW double counting = 61500.92974178 -59879.25396927 entropy T*S EENTRO = -0.00136147 eigenvalues EBANDS = -2570.87157520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97772312 eV energy without entropy = -415.97636165 energy(sigma->0) = -415.97726930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5403 total energy-change (2. order) :-0.1315759E-03 (-0.4111814E-06) number of electron 674.0000010 magnetization -0.0020517 augmentation part 200.1593903 magnetization -0.0008724 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.027034 electrons x Angstroem Tr[quadrupol] -14392.608760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.520959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39296E-03 rms(broyden)= 0.39150E-03 rms(prec ) = 0.44418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 14.9678 9.2945 3.9269 2.2291 2.1165 2.1165 1.3684 1.3684 1.5576 1.2384 1.2384 0.8342 0.8342 0.7309 0.7309 0.7853 0.0482 0.6507 0.6053 0.6053 0.4149 0.3866 0.3866 0.1772 0.1648 0.1678 0.1683 0.3425 0.3425 0.2182 0.3250 0.3183 0.2904 0.2833 0.2740 0.2641 0.2510 0.2406 0.2475 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17324837 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403408.97747093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22276242 PAW double counting = 61500.90746341 -59879.23155629 entropy T*S EENTRO = -0.00136377 eigenvalues EBANDS = -2570.38817366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97785470 eV energy without entropy = -415.97649093 energy(sigma->0) = -415.97740011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3950 total energy-change (2. order) :-0.7915920E-04 (-0.1420027E-06) number of electron 674.0000010 magnetization 0.0002518 augmentation part 200.1594487 magnetization 0.0011000 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.026362 electrons x Angstroem Tr[quadrupol] -14392.618499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.483165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26795E-03 rms(broyden)= 0.26586E-03 rms(prec ) = 0.31778E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 15.2395 9.5720 3.9972 2.4298 2.4298 2.2389 1.3406 1.3406 1.5003 1.2673 1.2673 0.7853 0.7853 0.7962 0.7962 0.7318 0.7318 0.7345 0.0487 0.6369 0.5833 0.4028 0.3858 0.3685 0.1773 0.1648 0.1682 0.1680 0.3369 0.3369 0.2175 0.3183 0.2918 0.2918 0.2828 0.2723 0.2624 0.2403 0.2504 0.2473 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13545534 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403409.18425009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22287794 PAW double counting = 61500.81876398 -59879.14270220 entropy T*S EENTRO = -0.00136363 eigenvalues EBANDS = -2570.14395096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97793386 eV energy without entropy = -415.97657022 energy(sigma->0) = -415.97747931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3901 total energy-change (2. order) :-0.8315912E-04 (-0.1097617E-06) number of electron 674.0000010 magnetization -0.0016954 augmentation part 200.1594708 magnetization -0.0013521 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.025645 electrons x Angstroem Tr[quadrupol] -14392.631424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.519331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26427E-03 rms(broyden)= 0.26215E-03 rms(prec ) = 0.33382E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 15.2712 9.6541 4.1066 2.5526 2.5526 2.2336 1.3330 1.3330 1.4482 1.3535 1.3535 0.8826 0.8826 0.9643 0.7054 0.7054 0.7751 0.6795 0.6229 0.6229 0.0488 0.4159 0.3943 0.3832 0.3613 0.1772 0.1648 0.1681 0.1681 0.2163 0.3342 0.3231 0.3119 0.2921 0.2838 0.2777 0.2623 0.2623 0.2393 0.2424 0.2493 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17162256 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403409.38612940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22305423 PAW double counting = 61500.74684058 -59879.07058980 entropy T*S EENTRO = -0.00136432 eigenvalues EBANDS = -2569.97868662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97801702 eV energy without entropy = -415.97665270 energy(sigma->0) = -415.97756224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4202 total energy-change (2. order) :-0.8897389E-04 (-0.1026712E-06) number of electron 674.0000010 magnetization -0.0029867 augmentation part 200.1595239 magnetization -0.0023599 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.026525 electrons x Angstroem Tr[quadrupol] -14392.588970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.621788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92845E-03 rms(broyden)= 0.92781E-03 rms(prec ) = 0.13555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 15.1929 9.6208 4.1040 2.5818 2.5818 2.2160 1.3955 1.3955 1.6482 1.4034 1.4034 0.8273 0.8273 0.9628 0.7405 0.7405 0.8054 0.0255 0.6494 0.6494 0.6503 0.5853 0.4061 0.3870 0.3870 0.3559 0.1755 0.1648 0.1677 0.1684 0.2156 0.3242 0.3203 0.3038 0.2927 0.2827 0.2778 0.2605 0.2605 0.2356 0.2419 0.2483 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27407833 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403409.49013362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22297799 PAW double counting = 61500.69837857 -59879.02202253 entropy T*S EENTRO = -0.00136202 eigenvalues EBANDS = -2568.97725846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97810599 eV energy without entropy = -415.97674397 energy(sigma->0) = -415.97765198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2554 total energy-change (2. order) :-0.3525963E-04 (-0.1192811E-07) number of electron 674.0000010 magnetization -0.0026509 augmentation part 200.1595250 magnetization -0.0017933 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.026670 electrons x Angstroem Tr[quadrupol] -14392.565931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.147748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64135E-03 rms(broyden)= 0.64048E-03 rms(prec ) = 0.93301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 15.2863 9.8127 4.1452 2.7529 2.7529 2.2200 1.8644 1.3780 1.3780 1.3356 1.3356 1.2561 0.8531 0.8531 0.7298 0.7298 0.8008 0.7598 0.7598 0.0270 0.6280 0.6280 0.5060 0.3925 0.3925 0.3838 0.3556 0.1750 0.1648 0.1677 0.1685 0.2157 0.3241 0.3167 0.3054 0.2941 0.2835 0.2782 0.2593 0.2593 0.2356 0.2414 0.2473 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80003786 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403409.49859132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22287178 PAW double counting = 61500.67217803 -59878.99563122 entropy T*S EENTRO = -0.00136357 eigenvalues EBANDS = -2568.49487857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97814125 eV energy without entropy = -415.97677768 energy(sigma->0) = -415.97768673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2974 total energy-change (2. order) :-0.4505890E-04 (-0.3264489E-07) number of electron 674.0000010 magnetization -0.0000073 augmentation part 200.1594903 magnetization 0.0007413 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.025950 electrons x Angstroem Tr[quadrupol] -14392.560632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.011092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51989E-03 rms(broyden)= 0.51874E-03 rms(prec ) = 0.72832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 11.4096 8.1813 4.1102 2.7173 2.7173 1.9090 1.8226 1.5101 1.2355 1.2355 0.9374 0.9374 0.9750 0.8354 0.0080 0.5271 0.5271 0.7063 0.6819 0.5777 0.5674 0.5192 0.1647 0.1683 0.1677 0.2032 0.2032 0.3915 0.3745 0.3484 0.3469 0.3186 0.3075 0.2416 0.2440 0.2506 0.2471 0.2718 0.2879 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64119966 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403409.53302767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22283468 PAW double counting = 61500.67352971 -59878.99693389 entropy T*S EENTRO = -0.00136635 eigenvalues EBANDS = -2568.30165822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97818631 eV energy without entropy = -415.97681996 energy(sigma->0) = -415.97773086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2993 total energy-change (2. order) :-0.2164055E-04 (-0.3591756E-07) number of electron 674.0000010 magnetization -0.0002726 augmentation part 200.1594620 magnetization -0.0001353 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.025609 electrons x Angstroem Tr[quadrupol] -14392.560178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.087354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49923E-03 rms(broyden)= 0.49811E-03 rms(prec ) = 0.73178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 11.3894 8.0736 4.4372 3.0959 2.6378 1.9734 1.8753 1.5946 1.2684 1.2684 0.9430 0.9430 0.9858 0.8481 0.5535 0.5535 0.0094 0.7117 0.6797 0.5790 0.5790 0.5286 0.4456 0.3859 0.3693 0.3504 0.1647 0.1683 0.1675 0.2002 0.1910 0.3264 0.3187 0.3069 0.2858 0.2812 0.2722 0.2503 0.2416 0.2442 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56493743 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403409.59254902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22296246 PAW double counting = 61500.68930856 -59879.01266333 entropy T*S EENTRO = -0.00136672 eigenvalues EBANDS = -2568.16607309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97820795 eV energy without entropy = -415.97684123 energy(sigma->0) = -415.97775238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3060 total energy-change (2. order) :-0.2250407E-04 (-0.3562800E-07) number of electron 674.0000010 magnetization -0.0004536 augmentation part 200.1594491 magnetization -0.0002609 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.025017 electrons x Angstroem Tr[quadrupol] -14392.569076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.010693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72578E-03 rms(broyden)= 0.72501E-03 rms(prec ) = 0.10732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 11.4318 8.0065 4.5701 3.1863 2.6862 2.0375 1.7699 1.7699 1.2717 1.2717 0.9312 0.9312 1.0401 0.9461 0.0085 0.7556 0.5879 0.5879 0.6808 0.5926 0.5926 0.5538 0.5538 0.1647 0.1682 0.1675 0.1863 0.1993 0.3964 0.3813 0.3518 0.2416 0.2432 0.2469 0.2494 0.3240 0.3185 0.3146 0.2720 0.2979 0.2821 0.2919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64159967 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403409.66880425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22302645 PAW double counting = 61500.67430932 -59878.99766310 entropy T*S EENTRO = -0.00136639 eigenvalues EBANDS = -2568.16656791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97823045 eV energy without entropy = -415.97686406 energy(sigma->0) = -415.97777499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2470 total energy-change (2. order) :-0.9240925E-05 (-0.1146295E-07) number of electron 674.0000010 magnetization -0.0004536 augmentation part 200.1594491 magnetization -0.0002609 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.024808 electrons x Angstroem Tr[quadrupol] -14392.572160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.010604 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64168921 Ewald energy TEWEN = 353530.36660245 -Hartree energ DENC = -403409.71490113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22308823 PAW double counting = 61500.66243361 -59878.98580861 entropy T*S EENTRO = -0.00136575 eigenvalues EBANDS = -2568.12061103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97823969 eV energy without entropy = -415.97687395 energy(sigma->0) = -415.97778445 -------------------------------------------------------------------------------------------------------- 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 -73.9258 2 -73.9176 3 -73.9185 4 -73.9281 5 -73.9262 6 -73.9283 7 -73.9226 8 -73.9303 9 -73.9356 10 -73.9159 11 -73.9273 12 -73.9147 13 -73.9315 14 -73.9249 15 -73.9299 16 -73.9198 17 -74.4393 18 -74.4530 19 -74.4366 20 -74.4401 21 -74.4377 22 -74.4509 23 -74.4347 24 -74.4560 25 -74.4424 26 -74.4399 27 -74.4431 28 -74.4391 29 -74.4512 30 -74.4468 31 -74.4472 32 -74.4506 33 -74.4660 34 -74.4401 35 -74.4659 36 -74.4457 37 -74.4385 38 -74.4299 39 -74.4419 40 -74.4419 41 -74.4449 42 -74.4407 43 -74.4461 44 -74.4389 45 -74.4277 46 -74.4420 47 -74.4673 48 -74.4322 49 -73.9362 50 -73.9120 51 -73.9571 52 -73.9251 53 -73.9897 54 -73.8962 55 -73.9354 56 -73.9270 57 -73.9256 58 -73.9234 59 -73.9257 60 -73.9277 61 -73.9372 62 -73.9895 63 -73.9112 64 -73.9321 65 -38.6056 66 -39.2342 67 -39.5592 68 -40.0883 69 -76.8542 70 -76.3531 71 -76.0718 72 -75.8832 73 -94.7366 E-fermi : -0.2744 XC(G=0): -5.1457 alpha+bet : -5.3838 Fermi energy: -0.2744454232 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1601 1.00000 2 -20.8201 1.00000 3 -20.4918 1.00000 4 -19.9543 1.00000 5 -10.9082 1.00000 6 -9.8774 1.00000 7 -9.2306 1.00000 8 -8.5934 1.00000 9 -8.5087 1.00000 10 -8.0413 1.00000 11 -8.0381 1.00000 12 -8.0356 1.00000 13 -8.0350 1.00000 14 -8.0319 1.00000 15 -8.0275 1.00000 16 -7.4065 1.00000 17 -7.3523 1.00000 18 -7.1085 1.00000 19 -7.1070 1.00000 20 -7.1031 1.00000 21 -6.9667 1.00000 22 -6.9652 1.00000 23 -6.9632 1.00000 24 -6.9611 1.00000 25 -6.9561 1.00000 26 -6.9478 1.00000 27 -6.9425 1.00000 28 -6.9406 1.00000 29 -6.9386 1.00000 30 -6.5634 1.00000 31 -6.5050 1.00000 32 -6.5005 1.00000 33 -6.4981 1.00000 34 -6.4547 1.00000 35 -6.3438 1.00000 36 -6.2214 1.00000 37 -6.2031 1.00000 38 -6.2018 1.00000 39 -6.1992 1.00000 40 -6.1947 1.00000 41 -6.1938 1.00000 42 -6.1924 1.00000 43 -6.1894 1.00000 44 -6.1887 1.00000 45 -6.1863 1.00000 46 -6.1847 1.00000 47 -6.1818 1.00000 48 -6.1800 1.00000 49 -6.1776 1.00000 50 -6.1715 1.00000 51 -6.0968 1.00000 52 -6.0914 1.00000 53 -6.0874 1.00000 54 -6.0388 1.00000 55 -6.0342 1.00000 56 -6.0324 1.00000 57 -6.0298 1.00000 58 -6.0280 1.00000 59 -6.0246 1.00000 60 -5.8741 1.00000 61 -5.8417 1.00000 62 -5.8356 1.00000 63 -5.8327 1.00000 64 -5.8279 1.00000 65 -5.8240 1.00000 66 -5.7178 1.00000 67 -5.7145 1.00000 68 -5.7097 1.00000 69 -5.7082 1.00000 70 -5.7054 1.00000 71 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will overwrite the defaults for pbe. 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0.210E-03 0.220E-04 0.697E-02 ----------------------------------------------------------------------------------------------- -.685E+02 -.498E+02 -.392E+01 -.284E-12 -.568E-13 -.171E-10 0.685E+02 0.498E+02 0.547E+01 0.168E-03 -.367E-03 -.156E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00201 6.36561 0.01878 0.001658 -0.002038 -0.009159 9.61874 8.76643 0.01636 0.001495 -0.001367 -0.004480 8.23231 6.36660 0.01746 0.001744 -0.000578 -0.008713 6.84450 8.76676 0.02555 0.001451 -0.001557 -0.004795 12.38738 3.96440 0.01998 0.001751 -0.000392 -0.006468 11.00376 1.56229 0.03053 0.000883 0.000234 -0.002982 9.61781 3.96420 0.02078 0.001349 -0.000692 -0.008800 2.68859 1.56535 0.02023 0.002481 0.001516 -0.007057 15.16045 8.76619 0.03116 0.002310 -0.001233 -0.003587 13.77236 6.36724 0.01625 0.002740 -0.001196 -0.003523 12.38753 8.76584 0.02348 0.002109 -0.001094 -0.002835 5.45926 6.36629 0.01521 0.002303 0.000285 -0.007899 8.23104 1.56260 0.02606 0.002130 -0.000496 -0.006037 6.84667 3.96368 0.01896 0.002452 -0.000561 -0.011229 5.45998 1.56293 0.02424 0.000099 -0.001146 -0.008857 4.07337 3.96415 0.01426 0.000590 -0.001541 -0.011359 12.38792 7.16079 2.31643 0.001846 -0.000030 -0.006941 11.00332 4.75744 2.31526 0.003137 -0.000224 -0.013174 9.61826 7.16387 2.31223 0.003461 0.002477 -0.011319 13.77436 4.76008 2.30685 0.001451 0.000069 -0.008524 11.00342 9.56105 2.32258 0.000816 0.001384 -0.007091 4.07642 2.36139 2.31649 -0.001563 -0.001233 -0.010770 8.23391 9.56554 2.31342 -0.001135 0.007535 -0.016138 12.39248 2.35802 2.32138 -0.001512 -0.000813 -0.010778 8.23120 4.76039 2.31029 -0.002608 -0.002996 -0.012153 6.84360 7.16078 2.31310 -0.002081 -0.000249 -0.006619 5.45839 4.75936 2.30526 -0.006245 -0.000952 -0.018380 15.16047 7.15890 2.31652 0.001439 -0.000325 -0.004211 9.61874 2.35611 2.32098 -0.001867 0.001938 -0.006897 13.77367 9.56041 2.32590 0.001348 0.000048 -0.005459 6.84548 2.35892 2.31940 0.000214 -0.001536 -0.014318 16.54710 9.55471 2.33406 -0.000148 -0.000172 -0.006095 5.46003 3.15166 4.56815 -0.009447 -0.005270 -0.025809 4.06882 5.55296 4.55377 -0.003489 -0.000813 -0.006807 2.68308 3.15224 4.57162 -0.005286 -0.001226 -0.014410 12.38385 5.55082 4.56625 -0.001308 0.001933 -0.007519 6.84636 0.75617 4.58466 0.001572 -0.000648 -0.009156 11.00231 7.95683 4.57822 0.000770 -0.001772 -0.011042 4.07256 0.75798 4.57962 -0.001965 -0.002258 -0.012085 13.77349 7.96138 4.57609 -0.000301 0.000894 -0.004927 9.62076 5.55305 4.56262 0.005039 -0.005569 -0.019766 8.23860 3.15133 4.56829 0.003923 -0.000677 -0.016192 6.84411 5.55499 4.55501 -0.011740 0.002082 -0.021085 11.00431 3.14710 4.57685 -0.005498 0.004843 -0.003529 8.23089 7.97026 4.55978 0.000457 0.012874 -0.021284 1.29943 0.75440 4.58409 -0.000723 -0.001515 -0.010996 5.45898 7.94935 4.59055 -0.000745 -0.001386 -0.004207 9.61804 0.75232 4.58888 -0.001373 0.000559 -0.007146 6.84570 3.93596 6.83466 -0.020014 -0.006087 -0.059684 5.45616 1.54354 6.88172 -0.001194 -0.004904 -0.012737 4.05324 3.93624 6.83637 -0.002745 -0.004444 -0.009822 8.23071 1.54810 6.88661 0.000140 -0.001251 -0.015086 5.45292 6.34641 6.85077 -0.013410 -0.009549 0.015924 15.15319 8.75371 6.89000 -0.003890 0.000996 -0.010009 13.75238 6.35814 6.84070 -0.005453 -0.002282 -0.005319 12.38356 8.75545 6.88366 -0.000825 -0.002058 -0.009375 2.67962 1.54427 6.88129 -0.001856 -0.001848 -0.012928 12.37802 3.94930 6.87421 -0.000702 -0.000944 -0.011831 10.99822 1.54872 6.88818 -0.001299 0.004497 -0.014488 9.62208 3.94692 6.87007 -0.004105 0.008854 -0.010959 9.61573 8.75605 6.87680 0.000536 0.008622 -0.015963 8.24447 6.37289 6.81516 0.004701 -0.099207 0.196563 6.84599 8.75535 6.88188 -0.002813 0.004529 -0.014684 11.00010 6.35309 6.87395 0.007207 -0.000376 -0.008160 8.26615 3.83276 9.55050 -1.262606 1.528539 0.487567 8.28896 5.44308 8.75557 -0.823018 -0.130557 1.184832 5.54522 4.88607 9.60221 -0.161242 0.133421 -0.013702 4.69708 6.19292 9.58952 -0.103100 -0.078114 0.081304 7.67404 4.98120 9.50663 2.114559 -1.169637 -2.114923 4.72714 5.28855 9.22037 0.246242 0.135585 0.164713 8.49421 3.27301 10.85197 0.439184 -0.560435 -0.324327 6.38773 4.40316 11.53937 0.686420 -0.052328 0.421836 7.84624 4.51224 11.39167 -1.084701 0.303860 0.573866 ----------------------------------------------------------------------------------- total drift: -0.000442 0.000168 -0.010538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.7085563025 eV energy without entropy= -453.7071905568 energy(sigma->0) = -453.70810105 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.842 46 0.365 0.273 7.198 7.837 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.371 0.215 7.218 7.804 50 0.375 0.213 7.205 7.793 51 0.367 0.213 7.211 7.791 52 0.375 0.214 7.203 7.792 53 0.362 0.216 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.209 7.803 61 0.376 0.216 7.202 7.793 62 0.384 0.229 7.214 7.827 63 0.374 0.213 7.205 7.793 64 0.375 0.215 7.203 7.794 65 0.852 0.502 0.232 1.586 66 1.057 0.575 0.274 1.906 67 1.146 0.633 0.343 2.122 68 1.174 0.624 0.350 2.148 69 0.154 0.621 0.000 0.775 70 0.148 0.638 0.000 0.786 71 0.153 0.628 0.000 0.781 72 0.154 0.624 0.000 0.778 73 0.525 0.678 0.102 1.305 -------------------------------------------------- tot 29.05 21.14 462.15 512.35 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): 5850.168 User time (sec): 4695.010 System time (sec): 1155.158 Elapsed time (sec): 5852.954 Maximum memory used (kb): 218132. Average memory used (kb): N/A Minor page faults: 194612 Major page faults: 0 Voluntary context switches: 3327