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 13:23:27 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 2.80 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 6 2.77 5 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 7 2.80 5 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 2.77 18 2.78 1 2.80 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 23 2.77 31 2.77 24 2.77 21 2.77 20 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 26 2.78 46 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 27 2.77 31 2.77 42 2.77 19 2.77 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- 34 2.76 43 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 29 2.77 21 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 51 2.80 53 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 55 2.77 38 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 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 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 2.77 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 2.78 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 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 2.77 38 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.81 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 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.77 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 56 2.76 61 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 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 66 2.74 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.79 44 2.80 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 2.17 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 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 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.556 0.388 0.331- 71 1.26 69 1.52 66 1.90 73 1.99 66 0.467 0.565 0.302- 69 1.11 65 1.90 62 2.17 60 2.74 67 0.245 0.509 0.331- 70 0.99 68 1.56 68 0.101 0.645 0.330- 70 0.98 67 1.56 69 0.423 0.529 0.329- 66 1.11 65 1.52 70 0.151 0.551 0.317- 68 0.98 67 0.99 71 0.596 0.341 0.371- 65 1.26 72 0.347 0.458 0.397- 73 0.470 0.474 0.391- 65 1.99 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660850570 0.662977900 0.000650890 0.411059100 0.913030240 0.000565360 0.410982250 0.663081740 0.000608160 0.160822020 0.913060140 0.000885720 0.910847610 0.412892090 0.000692260 0.911141880 0.162715640 0.001051510 0.661053390 0.412874300 0.000721770 0.160984550 0.163026000 0.000690430 0.910919040 0.913001910 0.001079320 0.910643510 0.663148450 0.000562750 0.660824590 0.912967780 0.000811970 0.160881690 0.663047740 0.000529060 0.661034500 0.162749310 0.000899820 0.411134140 0.412821330 0.000660500 0.411079630 0.162779650 0.000833550 0.160969050 0.412867960 0.000494030 0.744443340 0.745792980 0.079733580 0.744702210 0.495486420 0.079705910 0.494457670 0.746121160 0.079597840 0.994516360 0.495759790 0.079405320 0.494570010 0.995777720 0.079947220 0.244698980 0.245921500 0.079728760 0.244555030 0.996226800 0.079638750 0.994970250 0.245571260 0.079902950 0.494521320 0.495801540 0.079538020 0.244372120 0.745795270 0.079633700 0.244489800 0.495690700 0.079359390 0.994629360 0.745594990 0.079744000 0.744891920 0.245379740 0.079895510 0.744478710 0.995711760 0.080062600 0.494592730 0.245678230 0.079838160 0.994941460 0.995103090 0.080347350 0.328362940 0.328250010 0.157243100 0.077834860 0.578333310 0.156751950 0.077837560 0.328296780 0.157353020 0.827915310 0.578105360 0.157174400 0.578141660 0.078756460 0.157807560 0.578018890 0.828686160 0.157588540 0.327858370 0.078921540 0.157633880 0.827733760 0.829165150 0.157514800 0.578548680 0.578338420 0.157089730 0.578988080 0.328215920 0.157264720 0.328048150 0.578534750 0.156827620 0.828611790 0.327789500 0.157560590 0.327390590 0.830004710 0.156990100 0.077921460 0.078545930 0.157788890 0.078440480 0.827870480 0.158036610 0.828339750 0.078342050 0.157955610 0.412596950 0.409899230 0.235347840 0.411747790 0.160765240 0.236867800 0.160640390 0.409898690 0.235301780 0.661758950 0.161223930 0.237057380 0.161393430 0.660873870 0.235873330 0.910915410 0.911685330 0.237160360 0.909313420 0.662177400 0.235457080 0.661006800 0.911871390 0.236938500 0.161276300 0.160810520 0.236855870 0.910766060 0.411300860 0.236613500 0.911328620 0.161302000 0.237095840 0.662210840 0.411091130 0.236598550 0.411343030 0.911881850 0.236704700 0.411794090 0.663527450 0.234719560 0.161580290 0.911815680 0.236880570 0.661320160 0.661652100 0.236611160 0.556171270 0.387520930 0.330548320 0.466783200 0.564796910 0.301695180 0.245497180 0.508993570 0.330585260 0.101219790 0.645061270 0.330116930 0.422715700 0.528701860 0.328960150 0.150894990 0.551134010 0.317262830 0.595852920 0.341048660 0.370764620 0.347281220 0.458324760 0.396807280 0.469704200 0.474349120 0.390559760 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 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) 0.66085057 0.66297790 0.00065089 0.41105910 0.91303024 0.00056536 0.41098225 0.66308174 0.00060816 0.16082202 0.91306014 0.00088572 0.91084761 0.41289209 0.00069226 0.91114188 0.16271564 0.00105151 0.66105339 0.41287430 0.00072177 0.16098455 0.16302600 0.00069043 0.91091904 0.91300191 0.00107932 0.91064351 0.66314845 0.00056275 0.66082459 0.91296778 0.00081197 0.16088169 0.66304774 0.00052906 0.66103450 0.16274931 0.00089982 0.41113414 0.41282133 0.00066050 0.41107963 0.16277965 0.00083355 0.16096905 0.41286796 0.00049403 0.74444334 0.74579298 0.07973358 0.74470221 0.49548642 0.07970591 0.49445767 0.74612116 0.07959784 0.99451636 0.49575979 0.07940532 0.49457001 0.99577772 0.07994722 0.24469898 0.24592150 0.07972876 0.24455503 0.99622680 0.07963875 0.99497025 0.24557126 0.07990295 0.49452132 0.49580154 0.07953802 0.24437212 0.74579527 0.07963370 0.24448980 0.49569070 0.07935939 0.99462936 0.74559499 0.07974400 0.74489192 0.24537974 0.07989551 0.74447871 0.99571176 0.08006260 0.49459273 0.24567823 0.07983816 0.99494146 0.99510309 0.08034735 0.32836294 0.32825001 0.15724310 0.07783486 0.57833331 0.15675195 0.07783756 0.32829678 0.15735302 0.82791531 0.57810536 0.15717440 0.57814166 0.07875646 0.15780756 0.57801889 0.82868616 0.15758854 0.32785837 0.07892154 0.15763388 0.82773376 0.82916515 0.15751480 0.57854868 0.57833842 0.15708973 0.57898808 0.32821592 0.15726472 0.32804815 0.57853475 0.15682762 0.82861179 0.32778950 0.15756059 0.32739059 0.83000471 0.15699010 0.07792146 0.07854593 0.15778889 0.07844048 0.82787048 0.15803661 0.82833975 0.07834205 0.15795561 0.41259695 0.40989923 0.23534784 0.41174779 0.16076524 0.23686780 0.16064039 0.40989869 0.23530178 0.66175895 0.16122393 0.23705738 0.16139343 0.66087387 0.23587333 0.91091541 0.91168533 0.23716036 0.90931342 0.66217740 0.23545708 0.66100680 0.91187139 0.23693850 0.16127630 0.16081052 0.23685587 0.91076606 0.41130086 0.23661350 0.91132862 0.16130200 0.23709584 0.66221084 0.41109113 0.23659855 0.41134303 0.91188185 0.23670470 0.41179409 0.66352745 0.23471956 0.16158029 0.91181568 0.23688057 0.66132016 0.66165210 0.23661116 0.55617127 0.38752093 0.33054832 0.46678320 0.56479691 0.30169518 0.24549718 0.50899357 0.33058526 0.10121979 0.64506127 0.33011693 0.42271570 0.52870186 0.32896015 0.15089499 0.55113401 0.31726283 0.59585292 0.34104866 0.37076462 0.34728122 0.45832476 0.39680728 0.46970420 0.47434912 0.39055976 position of ions in cartesian coordinates (Angst): 11.00196770 6.36560639 0.01890992 9.61870734 8.76649301 0.01642507 8.23227853 6.36660341 0.01766851 6.84451988 8.76678010 0.02573230 12.38732166 3.96439840 0.02011182 11.00374378 1.56232013 0.03054890 9.61777977 3.96422759 0.02096916 2.68854576 1.56530006 0.02005866 15.16044692 8.76622100 0.03135685 13.77234221 6.36724393 0.01634924 12.38748584 8.76589330 0.02358969 5.45925042 6.36627696 0.01537047 8.23101519 1.56264341 0.02614194 6.84665667 3.96371899 0.01918912 5.45995900 1.56293472 0.02421664 4.07336010 3.96416671 0.01435276 12.38783347 7.16075838 2.31645283 11.00314186 4.75743086 2.31564895 9.61808687 7.16390942 2.31250926 13.77432150 4.76005563 2.30691609 11.00329080 9.56099595 2.32265959 4.07620617 2.36122421 2.31631280 8.23388944 9.56530780 2.31369779 12.39244636 2.35786137 2.32137344 8.23115848 4.76045649 2.31077134 6.84360710 7.16078037 2.31355108 5.45846986 4.75939226 2.30558171 15.16052304 7.15885738 2.31675556 9.61879151 2.35602249 2.32115729 13.77363765 9.56036263 2.32601166 6.84540436 2.35888845 2.31949113 16.54711871 9.55451846 2.33428433 5.46016394 3.15170439 4.56829135 4.06890849 5.55288828 4.55402226 2.68287365 3.15215346 4.57148479 12.38371098 5.55069961 4.56629545 6.84638057 0.75618301 4.58469028 11.00221654 7.95666026 4.57832722 4.07243014 0.75776803 4.57964446 13.77343532 7.96125930 4.57618489 9.62030032 5.55293734 4.56383559 8.23863056 3.15137708 4.56891947 6.84411461 5.55482241 4.55622066 11.00381956 3.14728279 4.57751520 8.23083523 7.96932037 4.56094109 1.29932271 0.75416160 4.58414787 5.45891953 7.94882848 4.59134473 9.61800424 0.75220404 4.58899149 6.84667619 3.93566234 6.83742245 5.45620005 1.54359329 6.88158096 4.05325628 3.93565716 6.83608430 8.23059123 1.54799742 6.88708871 5.45287330 6.34540447 6.85268921 15.15310828 8.75357981 6.89008053 13.75221267 6.35792036 6.84059614 12.38342820 8.75536627 6.88363496 2.67949897 1.54402805 6.88123436 12.37759662 3.94912015 6.87419293 10.99797771 1.54874701 6.88820607 9.62072739 3.94710642 6.87375860 9.61548920 8.75546670 6.87684251 8.24375009 6.37088291 6.81916940 6.84602814 8.75483137 6.88195196 10.99982449 6.35287667 6.87412495 8.31441719 3.72079628 9.60322604 8.30610107 5.42291804 8.76497272 5.54338236 4.88712025 9.60429923 4.69807789 6.19357921 9.59069312 7.61743808 5.07635011 9.55708587 4.72814083 5.29173321 9.21725051 8.49674697 3.27459110 10.77160656 6.39097175 4.40062183 11.52820865 7.83709318 4.55448030 11.34670313 -------------------------------------------------------------------------------------------------------- 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) : 0.4223433E+04 (-0.2538063E+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] -14379.982422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739411 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -404110.57653664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56739797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00086938 eigenvalues EBANDS = 2479.84532217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.43264710 eV energy without entropy = 4223.43177772 energy(sigma->0) = 4223.43235731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4325638E+04 (-0.3922795E+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] -14379.982422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739411 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -404110.57653664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56739797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00071477 eigenvalues EBANDS = -1845.79208457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.20491425 eV energy without entropy = -102.20562901 energy(sigma->0) = -102.20515250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3232092E+03 (-0.3024876E+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] -14379.982422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739411 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -404110.57653664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56739797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00652635 eigenvalues EBANDS = -2169.00710217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.41412027 eV energy without entropy = -425.42064662 energy(sigma->0) = -425.41629572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8657172E+01 (-0.8546956E+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] -14379.982422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739411 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -404110.57653664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56739797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00516461 eigenvalues EBANDS = -2177.66291245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.07129229 eV energy without entropy = -434.07645690 energy(sigma->0) = -434.07301383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2968562E+00 (-0.2959689E+00) number of electron 674.0000009 magnetization 69.8096813 augmentation part 188.5250108 magnetization 54.3483361 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14379.982422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98795E+01 rms(broyden)= 0.98791E+01 rms(prec ) = 0.99501E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739411 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -404110.57653664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56739797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00511097 eigenvalues EBANDS = -2177.95971506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.36814854 eV energy without entropy = -434.37325951 energy(sigma->0) = -434.36985220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.5536825E+02 (-0.1139689E+02) number of electron 674.0000009 magnetization 66.6942399 augmentation part 198.5929598 magnetization 48.5673227 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.323414 electrons x Angstroem Tr[quadrupol] -14369.799324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003060 eV added-field ion interaction 2.760978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68882E+01 rms(broyden)= 0.68880E+01 rms(prec ) = 0.71668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 1.0245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41023303 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403350.59290385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.99134455 PAW double counting = 51997.45984334 -50288.85242998 entropy T*S EENTRO = -0.01017597 eigenvalues EBANDS = -2802.49208529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99989775 eV energy without entropy = -378.98972179 energy(sigma->0) = -378.99650576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.2119674E+03 (-0.2310603E+02) number of electron 674.0000009 magnetization 64.5750809 augmentation part 189.7773345 magnetization 46.7678606 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -3.813563 electrons x Angstroem Tr[quadrupol] -14387.891085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.425461 eV added-field ion interaction -66.690862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11091E+02 rms(broyden)= 0.11090E+02 rms(prec ) = 0.13781E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7801 1.2971 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.53599131 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -404098.02592252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.31627593 PAW double counting = 56690.67857959 -55024.12397766 entropy T*S EENTRO = 0.01207641 eigenvalues EBANDS = -2143.44657628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -590.96727682 eV energy without entropy = -590.97935323 energy(sigma->0) = -590.97130229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.6839611E+02 (-0.1118418E+02) number of electron 674.0000010 magnetization 62.7608763 augmentation part 198.3689706 magnetization 49.4839529 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.562353 electrons x Angstroem Tr[quadrupol] -14389.331461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.371255 eV added-field ion interaction 115.441165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92372E+01 rms(broyden)= 0.92363E+01 rms(prec ) = 0.11274E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 1.5451 0.3955 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1468.72222495 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403755.84969293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.92027367 PAW double counting = 59246.27719934 -57610.11020135 entropy T*S EENTRO = 0.00305763 eigenvalues EBANDS = -2569.62030774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.57117002 eV energy without entropy = -522.57422765 energy(sigma->0) = -522.57218923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) : 0.1323326E+03 (-0.4894815E+01) number of electron 674.0000009 magnetization 60.3876756 augmentation part 201.3919155 magnetization 45.6234982 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.751046 electrons x Angstroem Tr[quadrupol] -14376.088428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016502 eV added-field ion interaction -24.338305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40293E+01 rms(broyden)= 0.40281E+01 rms(prec ) = 0.52470E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7547 1.8491 0.6056 0.4252 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.29750754 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403460.58422799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.53124677 PAW double counting = 60855.58552988 -59237.01785271 entropy T*S EENTRO = -0.01769813 eigenvalues EBANDS = -2578.11937390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.23859213 eV energy without entropy = -390.22089400 energy(sigma->0) = -390.23269276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.1194204E+02 (-0.3344883E+01) number of electron 674.0000010 magnetization 59.0434587 augmentation part 199.8820171 magnetization 43.3660920 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.672843 electrons x Angstroem Tr[quadrupol] -14389.975731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013244 eV added-field ion interaction 17.789056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48576E+01 rms(broyden)= 0.48573E+01 rms(prec ) = 0.62622E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7246 2.0133 0.7380 0.3693 0.3693 0.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.42812608 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403807.74647438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84938287 PAW double counting = 61289.65967279 -59666.39305747 entropy T*S EENTRO = -0.02224731 eigenvalues EBANDS = -2289.04230649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.18062749 eV energy without entropy = -402.15838018 energy(sigma->0) = -402.17321172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9841 total energy-change (2. order) : 0.2754752E+02 (-0.1001313E+01) number of electron 674.0000010 magnetization 57.8080075 augmentation part 200.7168327 magnetization 41.0776464 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.496195 electrons x Angstroem Tr[quadrupol] -14384.848999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007203 eV added-field ion interaction -8.677366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16269E+01 rms(broyden)= 0.16267E+01 rms(prec ) = 0.17609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 1.9419 0.7314 0.7314 0.2932 0.2932 0.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.96774582 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403720.36866668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23379199 PAW double counting = 61705.45568318 -60086.59150304 entropy T*S EENTRO = -0.01288912 eigenvalues EBANDS = -2318.40354128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63310271 eV energy without entropy = -374.62021359 energy(sigma->0) = -374.62880634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.1323580E+01 (-0.3123553E+00) number of electron 674.0000010 magnetization 56.6343868 augmentation part 200.8542080 magnetization 39.8565432 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.052514 electrons x Angstroem Tr[quadrupol] -14383.105637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 0.134949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15256E+01 rms(broyden)= 0.15255E+01 rms(prec ) = 0.17828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6691 1.9816 0.7363 0.7363 0.5190 0.2894 0.2894 0.1316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78718297 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403675.16422966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.02223896 PAW double counting = 61587.39289362 -59966.00992819 entropy T*S EENTRO = 0.00557817 eigenvalues EBANDS = -2376.07669480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.95668252 eV energy without entropy = -375.96226069 energy(sigma->0) = -375.95854191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.1936076E+01 (-0.1458430E+00) number of electron 674.0000010 magnetization 54.6520057 augmentation part 200.8789513 magnetization 38.4233172 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.093310 electrons x Angstroem Tr[quadrupol] -14381.948528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction 1.910186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13073E+01 rms(broyden)= 0.13073E+01 rms(prec ) = 0.14334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6860 2.0672 0.8382 0.8382 0.7470 0.1317 0.3079 0.3079 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56224579 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403645.90451513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.46486881 PAW double counting = 61659.02546484 -60037.96482782 entropy T*S EENTRO = -0.00210713 eigenvalues EBANDS = -2407.16016468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.89275891 eV energy without entropy = -377.89065178 energy(sigma->0) = -377.89205653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.3069341E+01 (-0.1031968E+00) number of electron 674.0000010 magnetization 51.9811456 augmentation part 200.8329108 magnetization 35.8729752 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.107719 electrons x Angstroem Tr[quadrupol] -14380.877908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000339 eV added-field ion interaction 1.562374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10243E+01 rms(broyden)= 0.10243E+01 rms(prec ) = 0.10755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 2.1595 0.9648 0.8841 0.8841 0.4692 0.1317 0.2975 0.2975 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21434955 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403630.33576632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.83657417 PAW double counting = 61804.16663314 -60184.12498682 entropy T*S EENTRO = -0.00202854 eigenvalues EBANDS = -2421.80315118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.96209959 eV energy without entropy = -380.96007105 energy(sigma->0) = -380.96142341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3450641E+01 (-0.5368306E-01) number of electron 674.0000010 magnetization 48.9968169 augmentation part 200.6650628 magnetization 32.9702731 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.229931 electrons x Angstroem Tr[quadrupol] -14381.133208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001547 eV added-field ion interaction 2.648941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88158E+00 rms(broyden)= 0.88156E+00 rms(prec ) = 0.95670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 2.1434 1.3037 0.7478 0.7478 0.8087 0.5490 0.2943 0.2943 0.1317 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29970870 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403655.16624135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.39955416 PAW double counting = 61909.90596420 -60290.39785067 entropy T*S EENTRO = 0.00014438 eigenvalues EBANDS = -2398.54029679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.41274096 eV energy without entropy = -384.41288534 energy(sigma->0) = -384.41278908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.4215950E+01 (-0.1138316E+00) number of electron 674.0000010 magnetization 46.1168732 augmentation part 200.4559952 magnetization 31.1225945 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.268754 electrons x Angstroem Tr[quadrupol] -14381.233167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002113 eV added-field ion interaction 3.096198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96899E+00 rms(broyden)= 0.96897E+00 rms(prec ) = 0.10972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7424 1.9799 1.9799 0.9021 0.7632 0.7632 0.5751 0.1317 0.3007 0.3007 0.2560 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.74640002 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403674.86345227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.39786807 PAW double counting = 61816.86170889 -60195.74249800 entropy T*S EENTRO = -0.00772123 eigenvalues EBANDS = -2383.10727268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.62869079 eV energy without entropy = -388.62096956 energy(sigma->0) = -388.62611705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11412 total energy-change (2. order) :-0.3035309E+01 (-0.1087771E+00) number of electron 674.0000010 magnetization 43.4709530 augmentation part 200.2851419 magnetization 29.2963394 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.231817 electrons x Angstroem Tr[quadrupol] -14381.928457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001572 eV added-field ion interaction 10.278860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75890E+00 rms(broyden)= 0.75889E+00 rms(prec ) = 0.87486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7529 2.1490 2.1490 0.8221 0.8221 0.8664 0.6567 0.1317 0.3566 0.3053 0.3053 0.2620 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.92960224 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403692.56515158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.82719061 PAW double counting = 61673.50827113 -60050.43162276 entropy T*S EENTRO = -0.01314900 eigenvalues EBANDS = -2376.00541656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.66399951 eV energy without entropy = -391.65085052 energy(sigma->0) = -391.65961651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.2990797E+01 (-0.8010421E-01) number of electron 674.0000010 magnetization 40.6073304 augmentation part 200.1809661 magnetization 27.5130639 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.269732 electrons x Angstroem Tr[quadrupol] -14382.811122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002128 eV added-field ion interaction 6.326574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62033E+00 rms(broyden)= 0.62029E+00 rms(prec ) = 0.64211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 2.2608 2.2608 0.8346 0.8346 0.7234 0.7234 0.5042 0.5042 0.1317 0.2957 0.2957 0.2093 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.97675975 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403717.55263763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.63874737 PAW double counting = 61584.92526907 -59960.87488052 entropy T*S EENTRO = -0.02242397 eigenvalues EBANDS = -2348.83190698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.65479651 eV energy without entropy = -394.63237254 energy(sigma->0) = -394.64732185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.3246188E+01 (-0.6872593E-01) number of electron 674.0000010 magnetization 36.9799161 augmentation part 200.1426464 magnetization 24.9357071 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.232946 electrons x Angstroem Tr[quadrupol] -14383.961434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001587 eV added-field ion interaction 11.023932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63976E+00 rms(broyden)= 0.63975E+00 rms(prec ) = 0.69785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8001 2.4875 2.4875 0.9790 0.9790 0.8015 0.8015 0.7351 0.5021 0.1317 0.2969 0.2969 0.2674 0.2084 0.2275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.67465868 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403736.91043761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.20615631 PAW double counting = 61549.97796007 -59925.79458188 entropy T*S EENTRO = -0.02005511 eigenvalues EBANDS = -2335.12096113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.90098426 eV energy without entropy = -397.88092915 energy(sigma->0) = -397.89429922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) :-0.2758638E+01 (-0.8807026E-01) number of electron 674.0000010 magnetization 30.8587922 augmentation part 200.1266796 magnetization 20.1263658 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.148143 electrons x Angstroem Tr[quadrupol] -14384.544206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000642 eV added-field ion interaction 7.894733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56234E+00 rms(broyden)= 0.56233E+00 rms(prec ) = 0.58332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 4.1571 2.3705 1.1369 1.1369 0.7891 0.7891 0.8657 0.5140 0.3903 0.1317 0.2983 0.2983 0.2563 0.2107 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.54640522 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403748.47040470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.19824836 PAW double counting = 61528.65513349 -59904.63650110 entropy T*S EENTRO = -0.01333784 eigenvalues EBANDS = -2321.02544223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.65962239 eV energy without entropy = -400.64628455 energy(sigma->0) = -400.65517644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12877 total energy-change (2. order) :-0.4562562E+01 (-0.1951602E+00) number of electron 674.0000010 magnetization 22.3188081 augmentation part 199.9906412 magnetization 13.5447357 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.027258 electrons x Angstroem Tr[quadrupol] -14385.345768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.371308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54538E+00 rms(broyden)= 0.54537E+00 rms(prec ) = 0.57888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0886 7.3289 2.2675 1.2835 1.2835 0.8004 0.8004 0.9129 0.5787 0.4604 0.1317 0.2993 0.2993 0.3132 0.2510 0.2094 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02360101 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403766.55746203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.86554546 PAW double counting = 61449.15088794 -59824.78005790 entropy T*S EENTRO = -0.01171571 eigenvalues EBANDS = -2297.99925984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.22218465 eV energy without entropy = -405.21046894 energy(sigma->0) = -405.21827942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13601 total energy-change (2. order) :-0.3610899E+01 (-0.2734599E+00) number of electron 674.0000010 magnetization 19.0190170 augmentation part 199.8477724 magnetization 13.7614061 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.093020 electrons x Angstroem Tr[quadrupol] -14386.857473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction -3.846988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60975E+00 rms(broyden)= 0.60973E+00 rms(prec ) = 0.63524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0996 8.1808 2.3016 1.3703 1.3703 0.8085 0.8085 0.8605 0.6283 0.4342 0.3355 0.2997 0.2997 0.1317 0.2540 0.2084 0.2084 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80507337 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403789.20929549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26827124 PAW double counting = 61320.03055900 -59695.21335881 entropy T*S EENTRO = -0.03045603 eigenvalues EBANDS = -2271.57015331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.83308361 eV energy without entropy = -408.80262757 energy(sigma->0) = -408.82293160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.1676203E+01 (-0.3665746E-01) number of electron 674.0000010 magnetization 18.4830618 augmentation part 199.7995346 magnetization 14.7671689 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.140961 electrons x Angstroem Tr[quadrupol] -14387.432024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000581 eV added-field ion interaction -5.409125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60272E+00 rms(broyden)= 0.60271E+00 rms(prec ) = 0.63644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 8.1802 2.3015 1.3702 1.3702 0.8085 0.8085 0.8606 0.6283 0.4342 0.3355 0.2997 0.2997 0.1317 0.2540 0.2085 0.2085 0.1934 0.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.24260875 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403792.83976513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.76862528 PAW double counting = 61258.33422752 -59633.35203770 entropy T*S EENTRO = -0.02601955 eigenvalues EBANDS = -2266.72320193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50928635 eV energy without entropy = -410.48326680 energy(sigma->0) = -410.50061316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10680 total energy-change (2. order) :-0.6297669E+00 (-0.3370929E-02) number of electron 674.0000010 magnetization 17.8014194 augmentation part 199.7974968 magnetization 14.3570514 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.150145 electrons x Angstroem Tr[quadrupol] -14387.495077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000660 eV added-field ion interaction -5.313540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59167E+00 rms(broyden)= 0.59167E+00 rms(prec ) = 0.62208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 8.2156 2.3051 1.3725 1.3725 0.8086 0.8086 0.8608 0.6265 0.4362 0.3319 0.2999 0.2999 0.1317 0.2535 0.2060 0.2060 0.1909 0.1212 0.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.33811537 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403792.01248988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14127620 PAW double counting = 61247.26018590 -59622.25685873 entropy T*S EENTRO = -0.02511817 eigenvalues EBANDS = -2267.67044041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13905329 eV energy without entropy = -411.11393512 energy(sigma->0) = -411.13068057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.2152050E+00 (-0.1813359E-02) number of electron 674.0000010 magnetization 14.3950459 augmentation part 199.7921135 magnetization 11.2775086 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.160452 electrons x Angstroem Tr[quadrupol] -14387.537172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000753 eV added-field ion interaction -5.678303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59891E+00 rms(broyden)= 0.59891E+00 rms(prec ) = 0.62952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0217 8.5928 2.3217 1.3793 1.3793 0.8070 0.8070 0.8713 0.5402 0.5402 0.6144 0.4410 0.3467 0.2983 0.2983 0.1317 0.2608 0.2446 0.2103 0.1966 0.1516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97325853 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403791.35971750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94463856 PAW double counting = 61232.90406437 -59607.85084031 entropy T*S EENTRO = -0.02248148 eigenvalues EBANDS = -2268.02945691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35425833 eV energy without entropy = -411.33177685 energy(sigma->0) = -411.34676450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13051 total energy-change (2. order) :-0.5104214E+00 (-0.1539141E-01) number of electron 674.0000010 magnetization 9.8298557 augmentation part 199.7822304 magnetization 8.0161110 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192503 electrons x Angstroem Tr[quadrupol] -14387.791400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001084 eV added-field ion interaction -6.812584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59653E+00 rms(broyden)= 0.59653E+00 rms(prec ) = 0.63754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 9.9991 2.2460 1.2929 1.2929 1.3347 1.3347 0.9073 0.7999 0.7999 0.6334 0.4484 0.4484 0.1317 0.2969 0.2969 0.3082 0.2533 0.2533 0.2098 0.1966 0.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83864621 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403789.55515028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50762865 PAW double counting = 61175.12232205 -59549.88654951 entropy T*S EENTRO = -0.00708973 eigenvalues EBANDS = -2268.97076358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86467978 eV energy without entropy = -411.85759005 energy(sigma->0) = -411.86231654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13392 total energy-change (2. order) :-0.4726133E+00 (-0.1570285E-01) number of electron 674.0000010 magnetization 7.4929768 augmentation part 199.7880879 magnetization 6.3720831 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.195604 electrons x Angstroem Tr[quadrupol] -14387.921047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001119 eV added-field ion interaction -5.171513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51581E+00 rms(broyden)= 0.51580E+00 rms(prec ) = 0.58336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 11.8691 2.0885 1.6072 1.6072 1.2354 1.2354 0.9361 0.7983 0.7983 0.6524 0.4737 0.4227 0.4227 0.2982 0.2982 0.1317 0.3002 0.2520 0.2303 0.2100 0.1964 0.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47968230 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403782.81915985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04589571 PAW double counting = 61156.30569051 -59531.32520422 entropy T*S EENTRO = 0.01059681 eigenvalues EBANDS = -2277.12107079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.33729312 eV energy without entropy = -412.34788993 energy(sigma->0) = -412.34082539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12189 total energy-change (2. order) :-0.3648518E+00 (-0.6460153E-02) number of electron 674.0000010 magnetization 6.8582595 augmentation part 199.8127685 magnetization 6.0699850 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.182160 electrons x Angstroem Tr[quadrupol] -14387.638167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000971 eV added-field ion interaction -4.272581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43411E+00 rms(broyden)= 0.43411E+00 rms(prec ) = 0.48885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 13.4598 2.0316 1.7160 1.7160 1.1578 1.1578 0.8028 0.8028 0.7139 0.7139 0.6131 0.5376 0.5376 0.2984 0.2984 0.1317 0.3105 0.2610 0.2493 0.2102 0.1994 0.1942 0.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.37876315 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403768.17570163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49111353 PAW double counting = 61195.58065539 -59571.33177375 entropy T*S EENTRO = 0.00338075 eigenvalues EBANDS = -2291.73485873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70214488 eV energy without entropy = -412.70552563 energy(sigma->0) = -412.70327179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11436 total energy-change (2. order) :-0.6298851E+00 (-0.4247963E-02) number of electron 674.0000010 magnetization 3.2906846 augmentation part 199.8519043 magnetization 2.5632351 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.173375 electrons x Angstroem Tr[quadrupol] -14387.251743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000879 eV added-field ion interaction -4.066526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38168E+00 rms(broyden)= 0.38167E+00 rms(prec ) = 0.42659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 17.1979 2.0559 1.9065 1.9065 1.1450 1.1450 0.9848 0.9848 0.7973 0.7973 0.5815 0.5815 0.5591 0.3863 0.2976 0.2976 0.1317 0.3094 0.2499 0.2450 0.2098 0.1966 0.1560 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58490927 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403751.34229869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67546518 PAW double counting = 61222.30748216 -59598.61009995 entropy T*S EENTRO = 0.00380932 eigenvalues EBANDS = -2308.03757371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33203002 eV energy without entropy = -413.33583934 energy(sigma->0) = -413.33329979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13049 total energy-change (2. order) :-0.6554960E+00 (-0.1165706E-01) number of electron 674.0000010 magnetization 3.6450563 augmentation part 199.9981266 magnetization 3.4859725 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.161001 electrons x Angstroem Tr[quadrupol] -14386.389030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000758 eV added-field ion interaction -3.776295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36064E+00 rms(broyden)= 0.36064E+00 rms(prec ) = 0.45177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 19.5714 2.1687 2.1687 1.9475 1.2282 1.2282 1.1455 1.1455 0.7911 0.7911 0.6884 0.6884 0.4727 0.4727 0.2978 0.2978 0.3436 0.1317 0.3025 0.2511 0.2400 0.2099 0.1965 0.1561 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.87526176 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403704.79294752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60084330 PAW double counting = 61211.71566800 -59588.79852289 entropy T*S EENTRO = 0.00114934 eigenvalues EBANDS = -2353.67525447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98752607 eV energy without entropy = -413.98867541 energy(sigma->0) = -413.98790918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12080 total energy-change (2. order) :-0.2084113E+00 (-0.6717405E-02) number of electron 674.0000010 magnetization 3.9943280 augmentation part 200.0317571 magnetization 3.6186363 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.125537 electrons x Angstroem Tr[quadrupol] -14385.367778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -2.195368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27712E+00 rms(broyden)= 0.27711E+00 rms(prec ) = 0.33828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 20.6514 2.3979 2.3979 1.8139 1.2100 1.2100 1.2005 1.2005 0.7913 0.7913 0.7412 0.7412 0.4672 0.4672 0.3970 0.2979 0.2979 0.1317 0.3088 0.2570 0.2480 0.2329 0.2099 0.1965 0.1560 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45648574 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403671.01104130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18057323 PAW double counting = 61272.54996395 -59650.26428681 entropy T*S EENTRO = 0.00077718 eigenvalues EBANDS = -2388.19468574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19593735 eV energy without entropy = -414.19671453 energy(sigma->0) = -414.19619641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10974 total energy-change (2. order) :-0.2046660E+00 (-0.2950661E-02) number of electron 674.0000010 magnetization 3.4578844 augmentation part 200.0491992 magnetization 2.9684102 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.100841 electrons x Angstroem Tr[quadrupol] -14384.634324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -1.462613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20112E+00 rms(broyden)= 0.20111E+00 rms(prec ) = 0.23411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 21.6628 2.5377 2.5377 1.6799 1.2919 1.2919 1.1490 1.1490 0.7966 0.7966 0.7624 0.7624 0.4976 0.4601 0.4601 0.2979 0.2979 0.3134 0.3032 0.1317 0.2494 0.2417 0.2099 0.1966 0.1906 0.1561 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18940403 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403649.73818408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85237048 PAW double counting = 61313.47543554 -59691.55797560 entropy T*S EENTRO = 0.00304739 eigenvalues EBANDS = -2409.71097752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40060336 eV energy without entropy = -414.40365075 energy(sigma->0) = -414.40161915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) :-0.1813955E+00 (-0.9714331E-03) number of electron 674.0000010 magnetization 2.1280979 augmentation part 200.0752434 magnetization 1.7250591 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.082841 electrons x Angstroem Tr[quadrupol] -14384.191182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -0.460048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16169E+00 rms(broyden)= 0.16169E+00 rms(prec ) = 0.19014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 22.7344 2.6334 2.6334 1.4987 1.3792 1.3792 1.1490 1.1490 0.8066 0.8066 0.7815 0.7815 0.5281 0.5065 0.5065 0.2975 0.2975 0.3271 0.3271 0.1317 0.2888 0.2524 0.2398 0.2099 0.1965 0.1560 0.1723 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19206609 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403635.02115537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57529429 PAW double counting = 61325.40155454 -59703.67620843 entropy T*S EENTRO = 0.00087524 eigenvalues EBANDS = -2425.14070164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58199887 eV energy without entropy = -414.58287411 energy(sigma->0) = -414.58229061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.1404884E+00 (-0.9529880E-03) number of electron 674.0000010 magnetization 1.3016752 augmentation part 200.1143323 magnetization 1.1691892 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.063328 electrons x Angstroem Tr[quadrupol] -14383.703972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -0.162738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14410E+00 rms(broyden)= 0.14410E+00 rms(prec ) = 0.17894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 23.1748 2.8137 2.8137 1.5140 1.1884 1.1884 1.2542 1.2542 0.8124 0.8124 0.9043 0.9043 0.5903 0.5903 0.5177 0.3951 0.3951 0.2978 0.2978 0.3066 0.1317 0.2604 0.2486 0.2391 0.2099 0.1965 0.1561 0.1703 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48945923 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403616.53721706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31001222 PAW double counting = 61324.98389895 -59703.40677936 entropy T*S EENTRO = -0.00115417 eigenvalues EBANDS = -2443.64698347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72248727 eV energy without entropy = -414.72133310 energy(sigma->0) = -414.72210255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.9350056E-01 (-0.8118601E-03) number of electron 674.0000010 magnetization 1.0555441 augmentation part 200.1379568 magnetization 1.0777006 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.020380 electrons x Angstroem Tr[quadrupol] -14383.005187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.782034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11675E+00 rms(broyden)= 0.11674E+00 rms(prec ) = 0.14469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 23.3422 2.9440 2.9440 1.5612 1.2102 1.2102 1.2314 1.2314 1.1281 0.8051 0.8051 0.8488 0.6775 0.6775 0.5018 0.4302 0.4302 0.2979 0.2979 0.1317 0.3160 0.3066 0.2531 0.2531 0.2389 0.2099 0.1965 0.1560 0.1699 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87026895 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403595.83661999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13342256 PAW double counting = 61330.85172295 -59709.32544502 entropy T*S EENTRO = -0.00137468 eigenvalues EBANDS = -2463.59423901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81598783 eV energy without entropy = -414.81461315 energy(sigma->0) = -414.81552960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.1337486E+00 (-0.6709752E-03) number of electron 674.0000010 magnetization 0.6184350 augmentation part 200.1421616 magnetization 0.6598511 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.017746 electrons x Angstroem Tr[quadrupol] -14382.273536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.945699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75644E-01 rms(broyden)= 0.75641E-01 rms(prec ) = 0.82491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 23.7840 3.0485 3.0485 1.4154 1.4154 1.3583 1.3583 1.1985 1.1985 0.9933 0.7995 0.7995 0.7630 0.7630 0.5228 0.4788 0.4788 0.2978 0.2978 0.3432 0.1317 0.3148 0.2961 0.2516 0.2473 0.2379 0.2099 0.1965 0.1560 0.1700 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59800410 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403576.22225052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95840241 PAW double counting = 61343.49649228 -59721.96577872 entropy T*S EENTRO = -0.00125304 eigenvalues EBANDS = -2484.89962938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94973645 eV energy without entropy = -414.94848341 energy(sigma->0) = -414.94931877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10821 total energy-change (2. order) :-0.1730514E+00 (-0.4914876E-03) number of electron 674.0000010 magnetization 0.4980227 augmentation part 200.1496869 magnetization 0.5989902 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.040104 electrons x Angstroem Tr[quadrupol] -14381.598159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 2.256863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61235E-01 rms(broyden)= 0.61233E-01 rms(prec ) = 0.62323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 23.9215 3.0793 3.0793 1.6903 1.6903 1.3399 1.3399 1.1779 1.1779 1.0642 0.8019 0.8019 0.7626 0.7626 0.5213 0.5047 0.5047 0.4160 0.3790 0.2978 0.2978 0.1317 0.3083 0.2835 0.2492 0.2492 0.2380 0.2099 0.1965 0.1560 0.1699 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90913035 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403556.89711930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73240977 PAW double counting = 61348.49646148 -59726.93456683 entropy T*S EENTRO = -0.00102990 eigenvalues EBANDS = -2505.51434988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12278789 eV energy without entropy = -415.12175800 energy(sigma->0) = -415.12244460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10471 total energy-change (2. order) :-0.6400088E-01 (-0.2123282E-03) number of electron 674.0000010 magnetization 0.6381982 augmentation part 200.1531350 magnetization 0.7422720 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.051893 electrons x Angstroem Tr[quadrupol] -14381.266439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 2.920262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60024E-01 rms(broyden)= 0.60023E-01 rms(prec ) = 0.62419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 23.8716 3.1399 3.1399 2.2226 1.5166 1.5166 1.1872 1.1872 1.3607 0.8025 0.8025 0.9040 0.9040 0.8225 0.6116 0.6116 0.4932 0.4932 0.3654 0.2978 0.2978 0.1317 0.3074 0.2986 0.2501 0.2501 0.2382 0.2099 0.1965 0.2139 0.1560 0.1699 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57249741 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403547.36422461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64437913 PAW double counting = 61348.84811339 -59727.25233468 entropy T*S EENTRO = -0.00086172 eigenvalues EBANDS = -2515.72063410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18678878 eV energy without entropy = -415.18592705 energy(sigma->0) = -415.18650153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.3859960E-01 (-0.2628240E-03) number of electron 674.0000010 magnetization 0.9381894 augmentation part 200.1521616 magnetization 0.9776811 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.063506 electrons x Angstroem Tr[quadrupol] -14380.903744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 3.384313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61138E-01 rms(broyden)= 0.61136E-01 rms(prec ) = 0.66691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 23.7722 3.1027 3.1027 2.8102 1.7318 1.7318 1.1977 1.1977 1.1794 1.0092 1.0092 0.8022 0.8022 0.6879 0.6879 0.6055 0.4925 0.4925 0.3864 0.2978 0.2978 0.3497 0.1317 0.3112 0.2846 0.2504 0.2483 0.2382 0.2099 0.1965 0.1560 0.1663 0.1699 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.03651015 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403537.80279276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60366269 PAW double counting = 61347.10613945 -59725.43338686 entropy T*S EENTRO = -0.00110269 eigenvalues EBANDS = -2525.82069476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22538838 eV energy without entropy = -415.22428568 energy(sigma->0) = -415.22502081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11816 total energy-change (2. order) :-0.4256607E-01 (-0.5569822E-03) number of electron 674.0000010 magnetization 0.5924015 augmentation part 200.1485789 magnetization 0.5232289 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.075071 electrons x Angstroem Tr[quadrupol] -14380.427271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 3.776650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39182E-01 rms(broyden)= 0.39180E-01 rms(prec ) = 0.40658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 23.9515 3.8070 2.9276 2.9276 1.9691 1.9691 1.2043 1.2043 1.1001 1.1001 1.0962 0.8024 0.8024 0.7638 0.7638 0.6195 0.5108 0.5056 0.5056 0.3718 0.2978 0.2978 0.1317 0.3256 0.3089 0.2779 0.2507 0.2469 0.2380 0.2099 0.1965 0.1560 0.1663 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.42879965 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403525.90310228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57767219 PAW double counting = 61344.34164721 -59722.56899680 entropy T*S EENTRO = -0.00118927 eigenvalues EBANDS = -2538.22906155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26795445 eV energy without entropy = -415.26676517 energy(sigma->0) = -415.26755802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12323 total energy-change (2. order) :-0.1201417E+00 (-0.8478082E-03) number of electron 674.0000010 magnetization 0.2628237 augmentation part 200.1553881 magnetization 0.2286076 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.074852 electrons x Angstroem Tr[quadrupol] -14379.955543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 3.542286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44477E-01 rms(broyden)= 0.44476E-01 rms(prec ) = 0.52095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 24.0130 5.6608 3.0009 3.0009 1.9061 1.9061 1.2005 1.2005 1.2245 1.2245 0.9240 0.9240 0.8024 0.8024 0.7423 0.6257 0.6257 0.4949 0.4545 0.4545 0.3659 0.2978 0.2978 0.1317 0.3118 0.3038 0.2709 0.2509 0.2465 0.2381 0.2099 0.1965 0.1560 0.1700 0.1663 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.19443671 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403512.88391532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44150959 PAW double counting = 61338.05136820 -59716.22986368 entropy T*S EENTRO = -0.00098572 eigenvalues EBANDS = -2551.04692231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38809612 eV energy without entropy = -415.38711040 energy(sigma->0) = -415.38776755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12496 total energy-change (2. order) :-0.5620085E-01 (-0.1011070E-02) number of electron 674.0000010 magnetization 0.2664033 augmentation part 200.1589194 magnetization 0.2626085 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.071924 electrons x Angstroem Tr[quadrupol] -14379.503078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 2.974523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41840E-01 rms(broyden)= 0.41839E-01 rms(prec ) = 0.52739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 23.9342 7.3928 2.9193 2.9193 1.7513 1.7513 1.4376 1.4376 1.1943 1.1943 0.9515 0.9515 0.8026 0.8026 0.7077 0.6664 0.6664 0.4979 0.4892 0.4892 0.3779 0.2978 0.2978 0.3378 0.1317 0.3082 0.2895 0.2596 0.2517 0.2455 0.2383 0.2099 0.1965 0.1560 0.1700 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.62668646 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403500.71531584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35804339 PAW double counting = 61338.30919769 -59716.48184557 entropy T*S EENTRO = -0.00108961 eigenvalues EBANDS = -2562.62624991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44429697 eV energy without entropy = -415.44320737 energy(sigma->0) = -415.44393377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11418 total energy-change (2. order) :-0.4288800E-01 (-0.3222083E-03) number of electron 674.0000010 magnetization 0.1849611 augmentation part 200.1558059 magnetization 0.1628540 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.066879 electrons x Angstroem Tr[quadrupol] -14379.374976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 2.566340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28900E-01 rms(broyden)= 0.28899E-01 rms(prec ) = 0.35300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 24.0298 8.3293 2.9821 2.9821 2.3003 1.5689 1.5689 1.1947 1.1947 1.2320 1.0027 1.0027 0.8026 0.8026 0.7342 0.7119 0.7119 0.5200 0.5200 0.4795 0.4795 0.3690 0.2978 0.2978 0.1317 0.3179 0.3112 0.2813 0.2509 0.2509 0.2439 0.2382 0.2099 0.1965 0.1560 0.1700 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21852372 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403497.55816384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30832471 PAW double counting = 61344.66096929 -59722.87655677 entropy T*S EENTRO = -0.00121965 eigenvalues EBANDS = -2565.32533885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48718498 eV energy without entropy = -415.48596533 energy(sigma->0) = -415.48677843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11910 total energy-change (2. order) :-0.6858815E-01 (-0.4416691E-03) number of electron 674.0000010 magnetization -0.0405009 augmentation part 200.1556521 magnetization -0.0539279 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.053793 electrons x Angstroem Tr[quadrupol] -14379.375400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 2.064222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18831E-01 rms(broyden)= 0.18831E-01 rms(prec ) = 0.21308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5731 24.3183 8.7705 3.1996 3.1996 2.4276 1.6892 1.6892 1.1977 1.1977 1.0845 1.0845 0.8023 0.8023 0.9016 0.9016 0.7439 0.7439 0.5898 0.5898 0.4920 0.4920 0.4036 0.3570 0.2978 0.2978 0.1317 0.3124 0.3087 0.2770 0.2099 0.2503 0.2475 0.2381 0.2428 0.1965 0.1560 0.1700 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71645216 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403497.30307261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23179838 PAW double counting = 61350.46220122 -59728.75987245 entropy T*S EENTRO = -0.00118269 eigenvalues EBANDS = -2564.98837354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55577312 eV energy without entropy = -415.55459043 energy(sigma->0) = -415.55537889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12152 total energy-change (2. order) :-0.6381049E-01 (-0.5158909E-03) number of electron 674.0000010 magnetization -0.1217823 augmentation part 200.1587551 magnetization -0.0903013 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.032727 electrons x Angstroem Tr[quadrupol] -14379.437209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 1.158181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15048E-01 rms(broyden)= 0.15047E-01 rms(prec ) = 0.17266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5928 24.4362 9.4919 3.2980 3.2980 2.6041 1.8106 1.8106 1.1970 1.1970 1.2156 1.2156 0.9803 0.9803 0.8024 0.8024 0.7595 0.6642 0.6642 0.5628 0.5628 0.4852 0.4852 0.1317 0.3607 0.3607 0.2978 0.2978 0.3081 0.3081 0.2770 0.2099 0.2504 0.2477 0.2380 0.2418 0.1965 0.1560 0.1700 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81046457 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403498.53326245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16047920 PAW double counting = 61349.75137747 -59728.09961761 entropy T*S EENTRO = -0.00117314 eigenvalues EBANDS = -2562.79412806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61958361 eV energy without entropy = -415.61841048 energy(sigma->0) = -415.61919257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.6766319E-01 (-0.3027542E-03) number of electron 674.0000010 magnetization -0.0354773 augmentation part 200.1585803 magnetization 0.0075513 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.020974 electrons x Angstroem Tr[quadrupol] -14379.494643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.368020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12910E-01 rms(broyden)= 0.12909E-01 rms(prec ) = 0.13416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 24.3050 10.2133 3.1826 3.1826 2.9344 1.7883 1.7883 1.3535 1.3535 1.1977 1.1977 1.0017 1.0017 0.8024 0.8024 0.7128 0.7128 0.7190 0.6355 0.5882 0.4860 0.4860 0.1317 0.3803 0.3803 0.2978 0.2978 0.3208 0.3026 0.3026 0.2759 0.2099 0.1965 0.2504 0.2476 0.2379 0.2419 0.1560 0.1700 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02032185 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403499.93423550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09675492 PAW double counting = 61347.33955356 -59725.68489743 entropy T*S EENTRO = -0.00115725 eigenvalues EBANDS = -2561.60986336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68724680 eV energy without entropy = -415.68608956 energy(sigma->0) = -415.68686105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11671 total energy-change (2. order) :-0.6196346E-01 (-0.1519816E-03) number of electron 674.0000010 magnetization 0.0335096 augmentation part 200.1550424 magnetization 0.0522838 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.009973 electrons x Angstroem Tr[quadrupol] -14379.487534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.471961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76961E-02 rms(broyden)= 0.76956E-02 rms(prec ) = 0.82253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5990 24.1503 11.0517 3.1731 3.1731 2.6872 2.6872 1.5973 1.5973 1.1978 1.1978 1.0629 1.0062 1.0062 0.9524 0.9524 0.8024 0.8024 0.6638 0.6638 0.5481 0.4964 0.4964 0.5035 0.3849 0.1317 0.3581 0.2978 0.2978 0.3114 0.3114 0.2815 0.2099 0.1965 0.2698 0.2507 0.2471 0.2379 0.2417 0.1560 0.1700 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12427272 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403500.78569561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04710469 PAW double counting = 61346.16455129 -59724.48550147 entropy T*S EENTRO = -0.00131366 eigenvalues EBANDS = -2559.89890463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74921026 eV energy without entropy = -415.74789660 energy(sigma->0) = -415.74877238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4038757E-01 (-0.5364534E-04) number of electron 674.0000010 magnetization 0.0183699 augmentation part 200.1525892 magnetization 0.0183760 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.005303 electrons x Angstroem Tr[quadrupol] -14379.477986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.345893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74195E-02 rms(broyden)= 0.74191E-02 rms(prec ) = 0.90173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6044 24.2284 11.4948 3.4908 3.4908 2.7153 2.7153 1.6349 1.6349 1.1971 1.1971 1.0881 1.0881 1.0083 1.0083 0.8024 0.8024 0.9103 0.6801 0.6801 0.5574 0.5221 0.4997 0.4997 0.4080 0.1317 0.3688 0.2978 0.2978 0.3389 0.3085 0.3085 0.2775 0.2099 0.1965 0.2608 0.2499 0.2481 0.2379 0.2414 0.1560 0.1700 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99820695 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.03685674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01594659 PAW double counting = 61344.76155877 -59723.05686065 entropy T*S EENTRO = -0.00132210 eigenvalues EBANDS = -2559.55654705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78959783 eV energy without entropy = -415.78827573 energy(sigma->0) = -415.78915713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9756 total energy-change (2. order) :-0.2246456E-01 (-0.2168245E-04) number of electron 674.0000010 magnetization -0.0331713 augmentation part 200.1521926 magnetization -0.0321470 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.001684 electrons x Angstroem Tr[quadrupol] -14379.478869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.119855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50508E-02 rms(broyden)= 0.50506E-02 rms(prec ) = 0.66112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6007 24.3947 11.6248 3.6806 3.6806 2.6999 2.6999 1.6662 1.6662 1.1973 1.1973 1.2831 1.0352 1.0352 0.8024 0.8024 0.9207 0.9207 0.7199 0.6719 0.6719 0.5683 0.5132 0.4929 0.4929 0.3945 0.1317 0.3611 0.2978 0.2978 0.3245 0.3051 0.3045 0.2770 0.2099 0.1965 0.2536 0.2504 0.2471 0.2379 0.2415 0.1560 0.1700 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77216985 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.24972202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99635149 PAW double counting = 61342.90685763 -59721.18569265 entropy T*S EENTRO = -0.00130118 eigenvalues EBANDS = -2559.13700193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81206239 eV energy without entropy = -415.81076121 energy(sigma->0) = -415.81162866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8871 total energy-change (2. order) :-0.7371112E-02 (-0.7988007E-05) number of electron 674.0000010 magnetization -0.0338191 augmentation part 200.1531468 magnetization -0.0225672 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.000188 electrons x Angstroem Tr[quadrupol] -14379.479468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33972E-02 rms(broyden)= 0.33969E-02 rms(prec ) = 0.38519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6372 24.4853 11.6786 4.1784 2.7873 2.2597 1.9220 1.9220 1.2361 1.2361 1.2426 1.2426 0.9688 0.9688 0.6284 0.6284 0.6509 0.6509 0.5449 0.5449 0.5182 0.5182 0.1109 0.3868 0.3620 0.3344 0.1568 0.1664 0.1680 0.1700 0.1963 0.2095 0.3106 0.3106 0.2937 0.2764 0.2378 0.2410 0.2476 0.2476 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66515319 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.25490338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98731750 PAW double counting = 61342.21954044 -59720.49702683 entropy T*S EENTRO = -0.00125000 eigenvalues EBANDS = -2559.02454084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81943350 eV energy without entropy = -415.81818350 energy(sigma->0) = -415.81901683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8021 total energy-change (2. order) :-0.2881619E-02 (-0.3658960E-05) number of electron 674.0000010 magnetization -0.0088636 augmentation part 200.1530567 magnetization 0.0015985 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.000656 electrons x Angstroem Tr[quadrupol] -14379.479031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.040836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24865E-02 rms(broyden)= 0.24862E-02 rms(prec ) = 0.25374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6305 24.3648 11.9038 4.4611 2.7920 2.3860 1.9121 1.9121 1.2510 1.2510 1.3513 1.3513 0.9699 0.9699 0.6443 0.6443 0.6905 0.6905 0.5750 0.5750 0.5663 0.5521 0.1108 0.4150 0.3772 0.1567 0.3358 0.3358 0.1663 0.1680 0.1700 0.1963 0.3111 0.3061 0.2095 0.2820 0.2741 0.2378 0.2506 0.2466 0.2466 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61147830 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.38338680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98570117 PAW double counting = 61341.34426773 -59719.61137698 entropy T*S EENTRO = -0.00123017 eigenvalues EBANDS = -2558.85404478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82231512 eV energy without entropy = -415.82108495 energy(sigma->0) = -415.82190506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7573 total energy-change (2. order) :-0.1508419E-02 (-0.2784657E-05) number of electron 674.0000010 magnetization 0.0026509 augmentation part 200.1525611 magnetization 0.0071067 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.001920 electrons x Angstroem Tr[quadrupol] -14379.476115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.108076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17831E-02 rms(broyden)= 0.17828E-02 rms(prec ) = 0.21577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6236 24.3071 12.0865 4.7107 2.7863 2.4150 1.9109 1.9109 1.4729 1.4729 1.2415 1.2415 0.9898 0.9898 0.7622 0.7622 0.6434 0.6434 0.5787 0.5787 0.5897 0.5897 0.5144 0.1116 0.3904 0.3719 0.1567 0.3341 0.3284 0.3085 0.3085 0.1663 0.1680 0.1700 0.1963 0.2095 0.2792 0.2729 0.2378 0.2501 0.2462 0.2462 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54423893 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.57201713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98578138 PAW double counting = 61341.99730116 -59720.26428865 entropy T*S EENTRO = -0.00123905 eigenvalues EBANDS = -2558.59987659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82382354 eV energy without entropy = -415.82258449 energy(sigma->0) = -415.82341052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6955 total energy-change (2. order) :-0.5904622E-03 (-0.1291060E-05) number of electron 674.0000010 magnetization 0.0017476 augmentation part 200.1523852 magnetization 0.0031532 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.002617 electrons x Angstroem Tr[quadrupol] -14379.474844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.139476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12324E-02 rms(broyden)= 0.12320E-02 rms(prec ) = 0.15281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6102 24.3020 12.1591 4.8374 2.8243 2.4160 1.9101 1.9101 1.7696 1.2415 1.2415 1.2239 1.0554 0.9658 0.9658 0.7831 0.6551 0.6551 0.6166 0.6166 0.5864 0.5864 0.5312 0.1150 0.4149 0.3778 0.3690 0.1568 0.3340 0.1664 0.1680 0.1700 0.1963 0.2095 0.3213 0.3074 0.3074 0.2780 0.2711 0.2379 0.2501 0.2460 0.2460 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51283859 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.70998760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98586097 PAW double counting = 61342.46853904 -59720.73680489 entropy T*S EENTRO = -0.00123552 eigenvalues EBANDS = -2558.42990101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82441400 eV energy without entropy = -415.82317848 energy(sigma->0) = -415.82400216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5690 total energy-change (2. order) :-0.2704580E-03 (-0.5389394E-06) number of electron 674.0000010 magnetization -0.0016494 augmentation part 200.1524170 magnetization -0.0003212 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.002735 electrons x Angstroem Tr[quadrupol] -14379.473701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.137602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68992E-03 rms(broyden)= 0.68910E-03 rms(prec ) = 0.72635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5997 24.3161 12.1318 4.9580 2.8235 2.4084 2.0045 1.8747 1.8747 1.2573 1.2573 1.2587 1.2587 0.9930 0.9930 0.7823 0.6568 0.6568 0.6831 0.6831 0.5485 0.5485 0.5642 0.5244 0.1183 0.3935 0.3821 0.1569 0.1663 0.1680 0.1700 0.3451 0.3329 0.1963 0.2095 0.3098 0.3098 0.3026 0.2776 0.2709 0.2379 0.2501 0.2460 0.2460 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51471206 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.77642829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98559636 PAW double counting = 61342.68795686 -59720.95767194 entropy T*S EENTRO = -0.00123433 eigenvalues EBANDS = -2558.36389158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82468446 eV energy without entropy = -415.82345013 energy(sigma->0) = -415.82427302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4835 total energy-change (2. order) :-0.9420243E-04 (-0.2425651E-06) number of electron 674.0000010 magnetization -0.0015710 augmentation part 200.1524647 magnetization 0.0005369 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.002812 electrons x Angstroem Tr[quadrupol] -14379.472260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.133089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53061E-03 rms(broyden)= 0.52958E-03 rms(prec ) = 0.55432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6038 23.3000 11.7977 4.6542 2.2577 2.1306 2.1306 1.8159 1.2687 1.2687 1.1588 1.1588 0.8672 0.8672 0.7371 0.7371 0.6903 0.5957 0.5042 0.5042 0.4982 0.4470 0.1233 0.3817 0.3669 0.1568 0.1961 0.1664 0.1680 0.1699 0.3433 0.3167 0.3056 0.3040 0.2343 0.2378 0.2486 0.2455 0.2455 0.2781 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51922524 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.83241009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98550762 PAW double counting = 61342.73926564 -59721.00973477 entropy T*S EENTRO = -0.00123433 eigenvalues EBANDS = -2558.31167438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82477866 eV energy without entropy = -415.82354433 energy(sigma->0) = -415.82436722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4369 total energy-change (2. order) :-0.3848030E-04 (-0.1855733E-06) number of electron 674.0000010 magnetization -0.0041432 augmentation part 200.1524671 magnetization -0.0021703 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.003102 electrons x Angstroem Tr[quadrupol] -14379.470534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.146813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49418E-03 rms(broyden)= 0.49308E-03 rms(prec ) = 0.57451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5917 23.3285 11.7860 4.6676 2.3250 2.3250 2.0955 1.7232 1.2923 1.2923 1.3915 1.0754 1.0754 0.7875 0.7875 0.7403 0.7403 0.6797 0.5469 0.5013 0.5013 0.4833 0.1199 0.3970 0.3700 0.3590 0.1567 0.1961 0.1664 0.1680 0.1699 0.3335 0.3069 0.3069 0.2991 0.2776 0.2755 0.2335 0.2379 0.2486 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50550125 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.90552615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98571764 PAW double counting = 61342.76052533 -59721.03135931 entropy T*S EENTRO = -0.00123633 eigenvalues EBANDS = -2558.22471599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82481714 eV energy without entropy = -415.82358082 energy(sigma->0) = -415.82440503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4374 total energy-change (2. order) :-0.2238373E-03 (-0.1763465E-06) number of electron 674.0000010 magnetization -0.0022970 augmentation part 200.1525284 magnetization -0.0000056 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.003269 electrons x Angstroem Tr[quadrupol] -14379.464538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.164463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48210E-03 rms(broyden)= 0.48097E-03 rms(prec ) = 0.54917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 23.3115 11.8185 4.6693 2.6697 2.2947 2.1006 1.6934 1.6934 1.2555 1.2555 1.1090 1.1090 0.8148 0.8148 0.7615 0.7615 0.6800 0.6203 0.5051 0.5051 0.5057 0.4489 0.1192 0.3906 0.3634 0.3622 0.1567 0.1961 0.1664 0.1680 0.1699 0.3267 0.3037 0.3037 0.2938 0.2769 0.2769 0.2333 0.2379 0.2486 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48785111 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.87465670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98548870 PAW double counting = 61342.71710686 -59720.98771494 entropy T*S EENTRO = -0.00123211 eigenvalues EBANDS = -2558.23816031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82504098 eV energy without entropy = -415.82380887 energy(sigma->0) = -415.82463028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) :-0.1493237E-03 (-0.1012968E-06) number of electron 674.0000010 magnetization -0.0011811 augmentation part 200.1524998 magnetization 0.0004107 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.003362 electrons x Angstroem Tr[quadrupol] -14379.460287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.179158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33706E-03 rms(broyden)= 0.33545E-03 rms(prec ) = 0.35032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5747 23.3129 11.8127 4.7120 3.0348 2.2676 2.2676 1.7254 1.7254 1.2430 1.2430 1.1323 1.1323 0.8535 0.8535 0.7939 0.7341 0.7341 0.6635 0.5333 0.5053 0.4812 0.4812 0.1164 0.4272 0.3769 0.3769 0.1565 0.1960 0.1664 0.1680 0.1699 0.3380 0.2333 0.2379 0.2487 0.2454 0.2454 0.3168 0.3019 0.3019 0.2912 0.2780 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47315633 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.86216720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98545809 PAW double counting = 61342.72989997 -59721.00031471 entropy T*S EENTRO = -0.00123356 eigenvalues EBANDS = -2558.23626562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82519030 eV energy without entropy = -415.82395674 energy(sigma->0) = -415.82477912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3811 total energy-change (2. order) :-0.1280762E-03 (-0.9944342E-07) number of electron 674.0000010 magnetization -0.0021870 augmentation part 200.1524725 magnetization -0.0010876 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.003407 electrons x Angstroem Tr[quadrupol] -14379.456977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.171390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33427E-03 rms(broyden)= 0.33264E-03 rms(prec ) = 0.39279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 23.1344 11.7690 4.7582 3.5397 2.3695 2.3695 1.7216 1.7216 1.2458 1.2458 1.4016 0.9010 0.9010 0.9008 0.9008 0.7456 0.7456 0.6595 0.6106 0.5213 0.5213 0.5058 0.4493 0.1081 0.3891 0.3754 0.1562 0.1664 0.1680 0.1699 0.1961 0.3449 0.3272 0.3146 0.3024 0.3024 0.2787 0.2760 0.2760 0.2331 0.2380 0.2482 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48092452 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.87024021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98546416 PAW double counting = 61342.73496193 -59721.00536503 entropy T*S EENTRO = -0.00123384 eigenvalues EBANDS = -2558.23610633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82531838 eV energy without entropy = -415.82408454 energy(sigma->0) = -415.82490710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3857 total energy-change (2. order) :-0.1158321E-03 (-0.8668299E-07) number of electron 674.0000010 magnetization -0.0016485 augmentation part 200.1524824 magnetization -0.0004627 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.003148 electrons x Angstroem Tr[quadrupol] -14379.458354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.064439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46622E-03 rms(broyden)= 0.46505E-03 rms(prec ) = 0.64157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 11.4460 9.1514 3.6587 2.8681 2.8681 2.2804 1.8692 1.3132 1.3132 0.9132 0.9132 0.9309 0.9309 0.8965 0.7857 0.7857 0.7308 0.5808 0.5616 0.4837 0.1024 0.4002 0.3742 0.3742 0.1553 0.1663 0.1699 0.1681 0.3466 0.3339 0.3003 0.3003 0.2842 0.2842 0.2744 0.2326 0.2344 0.2639 0.2473 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58787496 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.87424952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98541336 PAW double counting = 61342.70998223 -59720.98048461 entropy T*S EENTRO = -0.00123297 eigenvalues EBANDS = -2558.33901406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82543421 eV energy without entropy = -415.82420124 energy(sigma->0) = -415.82502322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5831485E-04 (-0.2530016E-07) number of electron 674.0000010 magnetization -0.0017154 augmentation part 200.1524507 magnetization -0.0007498 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.003388 electrons x Angstroem Tr[quadrupol] -14379.459135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.028923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20848E-03 rms(broyden)= 0.20584E-03 rms(prec ) = 0.22179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 11.5098 9.2295 4.2025 3.1347 2.8359 2.3118 1.9621 1.4988 1.2269 0.8946 0.8946 1.0279 1.0279 0.9064 0.8192 0.8192 0.7190 0.6472 0.5933 0.0796 0.4815 0.4304 0.3999 0.1554 0.1662 0.1698 0.1681 0.3613 0.3485 0.3485 0.3309 0.2314 0.2338 0.3034 0.2960 0.2892 0.2745 0.2745 0.2638 0.2473 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62339111 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.87286513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98545598 PAW double counting = 61342.70558287 -59720.97601296 entropy T*S EENTRO = -0.00123443 eigenvalues EBANDS = -2558.37608639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82549253 eV energy without entropy = -415.82425810 energy(sigma->0) = -415.82508105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3797 total energy-change (2. order) :-0.1069601E-03 (-0.9287764E-07) number of electron 674.0000010 magnetization -0.0006729 augmentation part 200.1524230 magnetization 0.0000813 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.004011 electrons x Angstroem Tr[quadrupol] -14379.456953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.034238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59936E-03 rms(broyden)= 0.59844E-03 rms(prec ) = 0.86662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3121 11.5092 9.2048 5.7551 3.5372 2.6892 2.3278 2.0389 1.6908 0.9249 0.9249 1.2082 1.0913 1.0913 0.9135 0.9135 0.7441 0.6987 0.6987 0.6315 0.0433 0.5833 0.4788 0.3996 0.1555 0.1663 0.1699 0.1681 0.3614 0.3614 0.3525 0.3309 0.3165 0.2267 0.2314 0.2997 0.2869 0.2869 0.2738 0.2738 0.2579 0.2465 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61807640 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.86411422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98536806 PAW double counting = 61342.71485949 -59720.98544001 entropy T*S EENTRO = -0.00123500 eigenvalues EBANDS = -2558.37939062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82559949 eV energy without entropy = -415.82436449 energy(sigma->0) = -415.82518782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3145 total energy-change (2. order) :-0.4892668E-04 (-0.4014524E-07) number of electron 674.0000010 magnetization -0.0003808 augmentation part 200.1524044 magnetization 0.0000078 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.004285 electrons x Angstroem Tr[quadrupol] -14379.455338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.049362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52005E-03 rms(broyden)= 0.51900E-03 rms(prec ) = 0.76142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 11.5385 8.9443 7.3089 3.7211 2.7489 2.3248 2.0135 1.8207 1.2100 0.9226 0.9226 1.0851 1.0851 0.9120 0.9120 0.7775 0.7775 0.6624 0.6624 0.6002 0.0428 0.4895 0.1553 0.4056 0.4056 0.3794 0.3553 0.3553 0.1662 0.1681 0.1699 0.3306 0.2147 0.3014 0.2942 0.2942 0.2297 0.2737 0.2737 0.2582 0.2440 0.2464 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60295221 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.87521866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98539533 PAW double counting = 61342.72047324 -59720.99111688 entropy T*S EENTRO = -0.00123560 eigenvalues EBANDS = -2558.35317446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82564841 eV energy without entropy = -415.82441282 energy(sigma->0) = -415.82523655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2429 total energy-change (2. order) :-0.1594314E-04 (-0.8238229E-08) number of electron 674.0000010 magnetization -0.0001335 augmentation part 200.1524007 magnetization 0.0001845 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.004333 electrons x Angstroem Tr[quadrupol] -14379.454418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.062853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35916E-03 rms(broyden)= 0.35765E-03 rms(prec ) = 0.52151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 11.5510 8.5946 8.0039 3.7179 2.8006 2.3504 2.1073 1.7938 0.9215 0.9215 1.2277 1.1815 0.9770 0.9770 0.9188 0.9188 0.7625 0.6512 0.6512 0.6472 0.5969 0.0401 0.4746 0.4001 0.3770 0.3618 0.3618 0.1551 0.1915 0.1663 0.1699 0.1681 0.3395 0.3282 0.2279 0.3052 0.2948 0.2838 0.2739 0.2739 0.2564 0.2407 0.2464 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58946156 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.88220106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98541183 PAW double counting = 61342.71696869 -59720.98761657 entropy T*S EENTRO = -0.00123504 eigenvalues EBANDS = -2558.33273017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82566436 eV energy without entropy = -415.82442932 energy(sigma->0) = -415.82525268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.2570337E-04 (-0.6460916E-08) number of electron 674.0000010 magnetization 0.0003912 augmentation part 200.1524023 magnetization 0.0005887 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.004381 electrons x Angstroem Tr[quadrupol] -14379.453233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.076613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19585E-03 rms(broyden)= 0.19306E-03 rms(prec ) = 0.27593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 11.5564 8.3615 3.9729 2.6466 2.6466 2.0118 1.8558 1.3709 1.3159 1.3159 1.2699 1.0187 0.8129 0.8129 0.8615 0.7482 0.6932 0.0357 0.6283 0.5619 0.5053 0.5053 0.4198 0.1664 0.1695 0.1679 0.1883 0.3679 0.3551 0.3298 0.2288 0.3117 0.3002 0.2883 0.2883 0.2444 0.2470 0.2534 0.2746 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57570125 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.87728077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98540519 PAW double counting = 61342.71861758 -59720.98928086 entropy T*S EENTRO = -0.00123480 eigenvalues EBANDS = -2558.32389406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82569006 eV energy without entropy = -415.82445526 energy(sigma->0) = -415.82527846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2858 total energy-change (2. order) :-0.3552379E-04 (-0.2721688E-07) number of electron 674.0000010 magnetization 0.0001667 augmentation part 200.1523971 magnetization 0.0001645 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.004508 electrons x Angstroem Tr[quadrupol] -14379.451712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.092289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70881E-04 rms(broyden)= 0.62773E-04 rms(prec ) = 0.84427E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 11.5537 9.0420 3.9801 2.7192 2.7192 2.0995 1.8444 1.4263 1.4263 1.2528 1.2528 1.0225 0.8095 0.8095 0.8656 0.7381 0.0353 0.6922 0.6250 0.5752 0.5314 0.5314 0.4860 0.4309 0.3801 0.1850 0.1664 0.1695 0.1679 0.3464 0.3283 0.2269 0.3119 0.2992 0.2444 0.2470 0.2530 0.2941 0.2741 0.2707 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56002477 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.86977080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98540334 PAW double counting = 61342.73003991 -59721.00078425 entropy T*S EENTRO = -0.00123447 eigenvalues EBANDS = -2558.31568049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82572558 eV energy without entropy = -415.82449111 energy(sigma->0) = -415.82531409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2500 total energy-change (2. order) :-0.1290555E-04 (-0.1247467E-07) number of electron 674.0000010 magnetization -0.0000485 augmentation part 200.1523957 magnetization -0.0000244 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.004585 electrons x Angstroem Tr[quadrupol] -14379.450650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.107538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65281E-04 rms(broyden)= 0.56392E-04 rms(prec ) = 0.75408E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 11.6155 9.4883 3.9831 3.0396 2.8086 2.1256 1.8471 1.5179 1.5179 1.1822 1.1822 1.0256 0.9529 0.8055 0.8055 0.8164 0.7607 0.0363 0.6221 0.6221 0.6409 0.5748 0.4884 0.4253 0.1821 0.1664 0.1694 0.1679 0.3767 0.3416 0.3416 0.3277 0.2267 0.3129 0.3016 0.2907 0.2445 0.2468 0.2528 0.2738 0.2695 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54477577 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.86534527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98538588 PAW double counting = 61342.72939557 -59721.00016864 entropy T*S EENTRO = -0.00123467 eigenvalues EBANDS = -2558.30482354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82573849 eV energy without entropy = -415.82450382 energy(sigma->0) = -415.82532693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2446 total energy-change (2. order) :-0.9505224E-05 (-0.1341589E-07) number of electron 674.0000010 magnetization -0.0000485 augmentation part 200.1523957 magnetization -0.0000244 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.004682 electrons x Angstroem Tr[quadrupol] -14379.450495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.109814 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54249994 Ewald energy TEWEN = 353613.13564310 -Hartree energ DENC = -403501.86185538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98537062 PAW double counting = 61342.72690161 -59720.99769762 entropy T*S EENTRO = -0.00123460 eigenvalues EBANDS = -2558.30600897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82574799 eV energy without entropy = -415.82451339 energy(sigma->0) = -415.82533646 -------------------------------------------------------------------------------------------------------- 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 -73.9132 2 -73.9049 3 -73.9061 4 -73.9160 5 -73.9135 6 -73.9157 7 -73.9102 8 -73.9168 9 -73.9231 10 -73.9034 11 -73.9149 12 -73.9020 13 -73.9191 14 -73.9129 15 -73.9175 16 -73.9072 17 -74.4267 18 -74.4409 19 -74.4232 20 -74.4275 21 -74.4253 22 -74.4378 23 -74.4210 24 -74.4425 25 -74.4293 26 -74.4271 27 -74.4306 28 -74.4264 29 -74.4389 30 -74.4346 31 -74.4344 32 -74.4376 33 -74.4520 34 -74.4273 35 -74.4535 36 -74.4327 37 -74.4262 38 -74.4179 39 -74.4294 40 -74.4296 41 -74.4322 42 -74.4270 43 -74.4336 44 -74.4248 45 -74.4146 46 -74.4293 47 -74.4553 48 -74.4195 49 -73.9227 50 -73.9007 51 -73.9451 52 -73.9137 53 -73.9792 54 -73.8830 55 -73.9226 56 -73.9145 57 -73.9130 58 -73.9107 59 -73.9139 60 -73.9171 61 -73.9237 62 -73.9814 63 -73.8977 64 -73.9192 65 -38.6339 66 -38.8111 67 -39.4557 68 -40.0424 69 -76.3949 70 -76.2912 71 -76.4144 72 -75.9561 73 -94.9089 E-fermi : -0.2620 XC(G=0): -5.1340 alpha+bet : -5.3840 Fermi energy: -0.2619508300 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1646 1.00000 2 -20.7644 1.00000 3 -20.5392 1.00000 4 -19.4406 1.00000 5 -11.2958 1.00000 6 -9.8638 1.00000 7 -9.0307 1.00000 8 -8.5238 1.00000 9 -8.4927 1.00000 10 -8.0277 1.00000 11 -8.0242 1.00000 12 -8.0221 1.00000 13 -8.0213 1.00000 14 -8.0188 1.00000 15 -8.0143 1.00000 16 -7.3954 1.00000 17 -7.3397 1.00000 18 -7.0950 1.00000 19 -7.0940 1.00000 20 -7.0897 1.00000 21 -6.9609 1.00000 22 -6.9532 1.00000 23 -6.9499 1.00000 24 -6.9489 1.00000 25 -6.9425 1.00000 26 -6.9334 1.00000 27 -6.9294 1.00000 28 -6.9277 1.00000 29 -6.9256 1.00000 30 -6.7681 1.00000 31 -6.5034 1.00000 32 -6.4898 1.00000 33 -6.4872 1.00000 34 -6.4783 1.00000 35 -6.3727 1.00000 36 -6.2091 1.00000 37 -6.1893 1.00000 38 -6.1881 1.00000 39 -6.1851 1.00000 40 -6.1821 1.00000 41 -6.1803 1.00000 42 -6.1792 1.00000 43 -6.1759 1.00000 44 -6.1758 1.00000 45 -6.1736 1.00000 46 -6.1715 1.00000 47 -6.1689 1.00000 48 -6.1669 1.00000 49 -6.1644 1.00000 50 -6.1575 1.00000 51 -6.0838 1.00000 52 -6.0783 1.00000 53 -6.0753 1.00000 54 -6.0243 1.00000 55 -6.0209 1.00000 56 -6.0187 1.00000 57 -6.0163 1.00000 58 -6.0144 1.00000 59 -6.0111 1.00000 60 -5.8610 1.00000 61 -5.8276 1.00000 62 -5.8228 1.00000 63 -5.8199 1.00000 64 -5.8135 1.00000 65 -5.8097 1.00000 66 -5.7041 1.00000 67 -5.7005 1.00000 68 -5.6963 1.00000 69 -5.6949 1.00000 70 -5.6917 1.00000 71 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-.127E+02 -.188E-03 -.156E-03 -.147E-04 ----------------------------------------------------------------------------------------------- -.713E+02 -.502E+02 0.132E+01 0.597E-12 -.853E-13 -.955E-11 0.713E+02 0.502E+02 -.125E+01 -.453E-03 -.556E-03 -.726E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00197 6.36561 0.01891 0.001177 -0.002401 -0.008270 9.61871 8.76649 0.01643 0.001638 -0.001162 -0.004702 8.23228 6.36660 0.01767 0.001727 -0.000034 -0.007940 6.84452 8.76678 0.02573 0.001669 -0.001704 -0.003845 12.38732 3.96440 0.02011 0.001417 -0.000448 -0.005125 11.00374 1.56232 0.03055 0.001156 0.000537 -0.002905 9.61778 3.96423 0.02097 0.001406 -0.000457 -0.007551 2.68855 1.56530 0.02006 0.002779 0.001423 -0.007823 15.16045 8.76622 0.03136 0.002428 -0.001121 -0.002874 13.77234 6.36724 0.01635 0.002892 -0.001363 -0.003346 12.38749 8.76589 0.02359 0.002156 -0.000777 -0.002255 5.45925 6.36628 0.01537 0.002569 0.000186 -0.007141 8.23102 1.56264 0.02614 0.002248 -0.000404 -0.005635 6.84666 3.96372 0.01919 0.002387 -0.000361 -0.010164 5.45996 1.56293 0.02422 -0.000218 -0.001549 -0.009340 4.07336 3.96417 0.01435 0.000949 -0.001451 -0.010684 12.38783 7.16076 2.31645 0.001658 0.000184 -0.006925 11.00314 4.75743 2.31565 0.001104 0.000581 -0.009303 9.61809 7.16391 2.31251 0.002434 0.002664 -0.010708 13.77432 4.76006 2.30692 0.002298 0.000475 -0.007405 11.00329 9.56100 2.32266 0.000181 0.001930 -0.006550 4.07621 2.36122 2.31631 -0.001928 -0.002588 -0.010066 8.23389 9.56531 2.31370 -0.000852 0.008165 -0.014991 12.39245 2.35786 2.32137 -0.000680 -0.002771 -0.010405 8.23116 4.76046 2.31077 -0.002263 -0.002564 -0.009660 6.84361 7.16078 2.31355 -0.001346 -0.001028 -0.005330 5.45847 4.75939 2.30558 -0.005663 -0.000674 -0.016954 15.16052 7.15886 2.31676 0.001813 -0.000468 -0.003461 9.61879 2.35602 2.32116 -0.001714 0.001906 -0.005086 13.77364 9.56036 2.32601 0.000975 0.000290 -0.005230 6.84540 2.35889 2.31949 -0.000541 -0.001787 -0.013853 16.54712 9.55452 2.33428 0.000470 -0.000486 -0.005325 5.46016 3.15170 4.56829 -0.007236 -0.003681 -0.022156 4.06891 5.55289 4.55402 -0.003076 -0.000771 -0.006321 2.68287 3.15215 4.57148 -0.005250 -0.000927 -0.014030 12.38371 5.55070 4.56630 -0.001661 0.001953 -0.007016 6.84638 0.75618 4.58469 0.001748 -0.000201 -0.009295 11.00222 7.95666 4.57833 0.001084 -0.002716 -0.010375 4.07243 0.75777 4.57964 -0.001567 -0.002261 -0.012386 13.77344 7.96126 4.57618 -0.000407 0.000408 -0.004794 9.62030 5.55294 4.56384 0.002422 -0.004679 -0.013978 8.23863 3.15138 4.56892 0.003688 -0.000044 -0.010596 6.84411 5.55482 4.55622 -0.012187 0.000747 -0.013906 11.00382 3.14728 4.57752 -0.009034 0.006615 0.001149 8.23084 7.96932 4.56094 0.000698 0.004877 -0.014857 1.29932 0.75416 4.58415 -0.001721 -0.001243 -0.011113 5.45892 7.94883 4.59134 -0.001065 -0.003693 -0.000724 9.61800 0.75220 4.58899 -0.001243 0.001025 -0.006983 6.84668 3.93566 6.83742 -0.007281 -0.006461 -0.018428 5.45620 1.54359 6.88158 -0.000560 -0.004859 -0.013575 4.05326 3.93566 6.83608 -0.001190 -0.003335 -0.005773 8.23059 1.54800 6.88709 -0.000230 -0.002532 -0.012390 5.45287 6.34540 6.85269 -0.016653 -0.017169 0.032560 15.15311 8.75358 6.89008 -0.004218 0.001345 -0.010274 13.75221 6.35792 6.84060 -0.006747 -0.002879 -0.005822 12.38343 8.75537 6.88363 -0.001339 -0.002197 -0.009915 2.67950 1.54403 6.88123 -0.002159 -0.002733 -0.013480 12.37760 3.94912 6.87419 -0.002058 -0.001264 -0.012199 10.99798 1.54875 6.88821 -0.002301 0.005336 -0.014408 9.62073 3.94711 6.87376 -0.023076 0.016835 0.037635 9.61549 8.75547 6.87684 0.001717 0.009931 -0.016922 8.24375 6.37088 6.81917 0.005408 -0.130217 0.262303 6.84603 8.75483 6.88195 -0.004245 0.005511 -0.016932 10.99982 6.35288 6.87412 0.010739 0.000726 -0.006765 8.31442 3.72080 9.60323 -0.335245 -0.596468 2.100419 8.30610 5.42292 8.76497 -1.049700 -0.159976 1.695785 5.54338 4.88712 9.60430 -0.106545 0.174391 -0.048944 4.69808 6.19358 9.59069 -0.092432 -0.049390 0.081543 7.61744 5.07635 9.55709 1.675069 0.137038 -1.667686 4.72814 5.29173 9.21725 0.168436 0.100050 0.142922 8.49675 3.27459 10.77161 0.288544 0.041573 -1.955887 6.39097 4.40062 11.52821 0.559696 -0.140000 0.553885 7.83709 4.55448 11.34670 -1.043152 0.638588 -0.679416 ----------------------------------------------------------------------------------- total drift: -0.000591 -0.000002 0.003033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.5513332669 eV energy without entropy= -453.5500986642 energy(sigma->0) = -453.55092173 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 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 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 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 7.203 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 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.199 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 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.198 7.839 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.216 7.802 50 0.375 0.213 7.205 7.793 51 0.367 0.212 7.210 7.790 52 0.375 0.215 7.203 7.792 53 0.362 0.215 7.205 7.783 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 7.208 7.801 61 0.376 0.216 7.202 7.793 62 0.383 0.229 7.211 7.823 63 0.374 0.213 7.205 7.793 64 0.375 0.215 7.203 7.794 65 0.845 0.475 0.221 1.540 66 1.020 0.534 0.249 1.804 67 1.144 0.637 0.343 2.125 68 1.176 0.625 0.350 2.151 69 0.154 0.619 0.000 0.773 70 0.148 0.638 0.000 0.786 71 0.153 0.625 0.000 0.778 72 0.154 0.624 0.000 0.779 73 0.525 0.674 0.095 1.294 -------------------------------------------------- tot 29.01 21.07 462.11 512.18 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): 5802.852 User time (sec): 4474.660 System time (sec): 1328.192 Elapsed time (sec): 5804.473 Maximum memory used (kb): 211776. Average memory used (kb): N/A Minor page faults: 201660 Major page faults: 0 Voluntary context switches: 3073