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 11:35:54 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 2.79 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 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 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 2.81 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 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 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 18 2.77 24 2.77 27 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 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 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 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 26 2.77 27 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- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 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 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 29 2.77 30 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 35 2.77 36 2.77 33 2.78 43 2.78 40 2.78 53 2.80 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 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 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 62 2.78 45 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 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 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 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- 63 2.76 51 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 2.75 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 2.76 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.18 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.78 53 2.79 60 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 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.550 0.398 0.327- 69 1.39 71 1.52 66 1.76 73 2.08 66 0.462 0.564 0.302- 69 0.96 65 1.76 62 2.18 60 2.77 67 0.245 0.509 0.330- 70 0.98 68 1.55 68 0.102 0.644 0.330- 70 0.97 67 1.55 69 0.428 0.526 0.325- 66 0.96 65 1.39 70 0.151 0.550 0.318- 68 0.97 67 0.98 71 0.598 0.338 0.375- 65 1.52 72 0.348 0.459 0.397- 73 0.472 0.470 0.393- 65 2.08 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660848160 0.662987400 0.000654220 0.411063800 0.913023220 0.000568250 0.410980580 0.663082310 0.000607340 0.160813750 0.913063540 0.000880820 0.910854310 0.412891190 0.000692640 0.911146120 0.162709760 0.001053520 0.661053980 0.412871560 0.000721750 0.160973790 0.163042990 0.000707320 0.910914760 0.912999870 0.001072340 0.910635400 0.663154220 0.000562160 0.660824550 0.912962010 0.000807490 0.160873190 0.663048730 0.000528140 0.661035810 0.162742820 0.000900590 0.411132020 0.412817750 0.000660880 0.411080390 0.162784790 0.000847130 0.160967700 0.412865830 0.000501420 0.744447460 0.745795840 0.079740940 0.744735540 0.495484890 0.079692550 0.494481020 0.746112410 0.079604800 0.994513100 0.495763390 0.079412010 0.494587150 0.995778470 0.079952100 0.244718230 0.245958260 0.079752700 0.244547240 0.996262380 0.079626170 0.994949220 0.245614270 0.079922790 0.494543070 0.495788730 0.079530130 0.244370090 0.745808570 0.079624220 0.244493450 0.495687520 0.079358160 0.994615680 0.745601490 0.079736640 0.744877010 0.245395900 0.079894910 0.744477150 0.995717640 0.080062750 0.494604820 0.245701270 0.079854110 0.994925070 0.995136190 0.080341910 0.328385210 0.328281860 0.157282780 0.077827390 0.578354540 0.156747630 0.077879460 0.328322530 0.157385540 0.827930120 0.578121030 0.157185690 0.578135340 0.078766300 0.157820330 0.578004430 0.828722610 0.157596270 0.327862590 0.078949000 0.157649230 0.827731040 0.829190080 0.157515970 0.578601970 0.578347750 0.157059460 0.578969100 0.328224520 0.157256320 0.328079540 0.578541020 0.156786580 0.828679180 0.327769740 0.157548740 0.327311160 0.830174760 0.156948370 0.077934110 0.078581930 0.157797900 0.078417580 0.827959210 0.157996140 0.828332420 0.078366000 0.157961930 0.412440410 0.409984690 0.235268100 0.411741290 0.160797050 0.236891310 0.160591420 0.410038070 0.235333610 0.661779350 0.161221740 0.237028060 0.161326050 0.661086710 0.235751700 0.910933100 0.911705710 0.237167590 0.909336060 0.662232720 0.235467680 0.661023220 0.911900610 0.236952760 0.161277300 0.160866600 0.236876490 0.910786350 0.411343100 0.236629950 0.911349580 0.161302360 0.237114650 0.662542420 0.411071160 0.236321180 0.411328580 0.911927410 0.236715100 0.411747600 0.663885250 0.234567770 0.161577720 0.911870290 0.236886300 0.661321960 0.661683950 0.236609380 0.549697260 0.397888290 0.327482640 0.461932160 0.563850480 0.301896480 0.245474800 0.508770710 0.330310600 0.101743480 0.644373520 0.329814100 0.428388350 0.526450320 0.325388790 0.151409760 0.550270380 0.317505320 0.597554030 0.337605590 0.375441170 0.347791120 0.458807880 0.396877620 0.471906510 0.470056740 0.393071310 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66084816 0.66298740 0.00065422 0.41106380 0.91302322 0.00056825 0.41098058 0.66308231 0.00060734 0.16081375 0.91306354 0.00088082 0.91085431 0.41289119 0.00069264 0.91114612 0.16270976 0.00105352 0.66105398 0.41287156 0.00072175 0.16097379 0.16304299 0.00070732 0.91091476 0.91299987 0.00107234 0.91063540 0.66315422 0.00056216 0.66082455 0.91296201 0.00080749 0.16087319 0.66304873 0.00052814 0.66103581 0.16274282 0.00090059 0.41113202 0.41281775 0.00066088 0.41108039 0.16278479 0.00084713 0.16096770 0.41286583 0.00050142 0.74444746 0.74579584 0.07974094 0.74473554 0.49548489 0.07969255 0.49448102 0.74611241 0.07960480 0.99451310 0.49576339 0.07941201 0.49458715 0.99577847 0.07995210 0.24471823 0.24595826 0.07975270 0.24454724 0.99626238 0.07962617 0.99494922 0.24561427 0.07992279 0.49454307 0.49578873 0.07953013 0.24437009 0.74580857 0.07962422 0.24449345 0.49568752 0.07935816 0.99461568 0.74560149 0.07973664 0.74487701 0.24539590 0.07989491 0.74447715 0.99571764 0.08006275 0.49460482 0.24570127 0.07985411 0.99492507 0.99513619 0.08034191 0.32838521 0.32828186 0.15728278 0.07782739 0.57835454 0.15674763 0.07787946 0.32832253 0.15738554 0.82793012 0.57812103 0.15718569 0.57813534 0.07876630 0.15782033 0.57800443 0.82872261 0.15759627 0.32786259 0.07894900 0.15764923 0.82773104 0.82919008 0.15751597 0.57860197 0.57834775 0.15705946 0.57896910 0.32822452 0.15725632 0.32807954 0.57854102 0.15678658 0.82867918 0.32776974 0.15754874 0.32731116 0.83017476 0.15694837 0.07793411 0.07858193 0.15779790 0.07841758 0.82795921 0.15799614 0.82833242 0.07836600 0.15796193 0.41244041 0.40998469 0.23526810 0.41174129 0.16079705 0.23689131 0.16059142 0.41003807 0.23533361 0.66177935 0.16122174 0.23702806 0.16132605 0.66108671 0.23575170 0.91093310 0.91170571 0.23716759 0.90933606 0.66223272 0.23546768 0.66102322 0.91190061 0.23695276 0.16127730 0.16086660 0.23687649 0.91078635 0.41134310 0.23662995 0.91134958 0.16130236 0.23711465 0.66254242 0.41107116 0.23632118 0.41132858 0.91192741 0.23671510 0.41174760 0.66388525 0.23456777 0.16157772 0.91187029 0.23688630 0.66132196 0.66168395 0.23660938 0.54969726 0.39788829 0.32748264 0.46193216 0.56385048 0.30189648 0.24547480 0.50877071 0.33031060 0.10174348 0.64437352 0.32981410 0.42838835 0.52645032 0.32538879 0.15140976 0.55027038 0.31750532 0.59755403 0.33760559 0.37544117 0.34779112 0.45880788 0.39687762 0.47190651 0.47005674 0.39307131 position of ions in cartesian coordinates (Angst): 11.00199368 6.36569761 0.01900667 9.61872056 8.76642563 0.01650903 8.23226320 6.36660890 0.01764469 6.84444706 8.76681276 0.02558995 12.38739098 3.96438977 0.02012286 11.00375823 1.56226367 0.03060730 9.61777115 3.96420129 0.02096858 2.68852066 1.56546319 0.02054935 15.16038820 8.76620143 0.03115406 13.77228432 6.36729934 0.01633210 12.38745344 8.76583792 0.02345953 5.45916169 6.36628648 0.01534374 8.23099376 1.56258110 0.02616431 6.84661335 3.96368463 0.01920016 5.45999594 1.56298408 0.02461117 4.07333334 3.96414627 0.01456746 12.38789504 7.16078586 2.31666665 11.00350294 4.75741618 2.31526081 9.61829727 7.16382542 2.31271146 13.77430536 4.76009021 2.30711044 11.00348502 9.56100317 2.32280136 4.07662338 2.36157717 2.31700831 8.23400034 9.56564945 2.31333231 12.39245166 2.35827434 2.32194983 8.23132863 4.76033351 2.31054211 6.84365835 7.16090809 2.31327565 5.45849271 4.75936174 2.30554597 15.16040744 7.15891980 2.31654173 9.61871582 2.35617765 2.32113985 13.77365299 9.56041910 2.32601601 6.84566614 2.35910967 2.31995451 16.54712053 9.55483629 2.33412628 5.46058742 3.15201021 4.56944414 4.06894337 5.55309213 4.55389675 2.68348094 3.15240070 4.57242957 12.38396208 5.55085008 4.56662345 6.84636506 0.75627749 4.58506127 11.00225832 7.95701026 4.57855178 4.07262917 0.75803169 4.58009040 13.77354340 7.96149869 4.57621888 9.62094289 5.55302694 4.56295616 8.23846782 3.15145966 4.56867542 6.84449741 5.55488263 4.55502834 11.00445720 3.14709307 4.57717092 8.23089729 7.97095313 4.55972873 1.29966253 0.75450726 4.58440962 5.45915753 7.94968044 4.59016897 9.61805576 0.75243400 4.58917509 6.84541441 3.93648290 6.83510580 5.45630434 1.54389872 6.88226397 4.05348602 3.93699543 6.83700902 8.23080529 1.54797640 6.88623688 5.45330615 6.34744807 6.84915555 15.15341743 8.75377551 6.89029057 13.75277038 6.35845153 6.84090408 12.38377226 8.75564685 6.88404924 2.67982094 1.54456651 6.88183341 12.37805576 3.94952572 6.87467083 10.99821212 1.54875047 6.88875253 9.62429291 3.94691468 6.86570031 9.61558159 8.75590417 6.87714464 8.24521813 6.37431835 6.81475952 6.84630240 8.75535573 6.88211841 11.00002104 6.35318249 6.87407322 8.30011146 3.82033888 9.51416062 8.24707162 5.41383087 8.77082095 5.54189884 4.88498046 9.59631968 4.70007150 6.18697577 9.58189516 7.66784890 5.05473188 9.45332923 4.72906056 5.28344105 9.22429541 8.49652055 3.24153234 10.90747160 6.39930313 4.40526053 11.53025218 7.83771540 4.51326687 11.41966969 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4224632E+04 (-0.2538292E+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 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.572312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848279 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403994.87440178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60351392 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00357792 eigenvalues EBANDS = 2475.97535252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.63249055 eV energy without entropy = 4224.62891263 energy(sigma->0) = 4224.63129791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327406E+04 (-0.3926987E+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 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.572312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848279 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403994.87440178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60351392 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00357657 eigenvalues EBANDS = -1851.43078045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.77364377 eV energy without entropy = -102.77722034 energy(sigma->0) = -102.77483596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3228809E+03 (-0.3021068E+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 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.572312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848279 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403994.87440178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60351392 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01057933 eigenvalues EBANDS = -2174.31868446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.65454502 eV energy without entropy = -425.66512435 energy(sigma->0) = -425.65807146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8598587E+01 (-0.8490603E+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 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.572312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848279 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403994.87440178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60351392 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01066036 eigenvalues EBANDS = -2182.91735230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25313183 eV energy without entropy = -434.26379219 energy(sigma->0) = -434.25668528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.3000519E+00 (-0.2992320E+00) number of electron 674.0000009 magnetization 69.8684002 augmentation part 188.2737684 magnetization 53.6487585 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.572312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99069E+01 rms(broyden)= 0.99065E+01 rms(prec ) = 0.99835E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848279 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403994.87440178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60351392 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01069885 eigenvalues EBANDS = -2183.21744269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55318373 eV energy without entropy = -434.56388258 energy(sigma->0) = -434.55675001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4727558E+02 (-0.1105942E+02) number of electron 674.0000010 magnetization 67.2522583 augmentation part 199.3792283 magnetization 50.4760086 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.860048 electrons x Angstroem Tr[quadrupol] -14369.451875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021640 eV added-field ion interaction 7.319932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73298E+01 rms(broyden)= 0.73293E+01 rms(prec ) = 0.79055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8902 0.8902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95060340 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403154.94145726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29417724 PAW double counting = 52012.74810327 -50304.63880423 entropy T*S EENTRO = 0.00527815 eigenvalues EBANDS = -2898.10954286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.27760080 eV energy without entropy = -387.28287895 energy(sigma->0) = -387.27936018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.4327771E+03 (-0.4543636E+02) number of electron 674.0000009 magnetization 65.7793681 augmentation part 181.0207204 magnetization 46.6795174 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.541437 electrons x Angstroem Tr[quadrupol] -14374.874808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.251842 eV added-field ion interaction -328.915264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15822E+02 rms(broyden)= 0.15822E+02 rms(prec ) = 0.21088E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5800 1.0355 0.1245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1023.48520452 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403918.52636274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.76752886 PAW double counting = 55724.16255017 -54047.60893227 entropy T*S EENTRO = 0.01203473 eigenvalues EBANDS = -2190.76079465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -820.05472991 eV energy without entropy = -820.06676464 energy(sigma->0) = -820.05874148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9925 total energy-change (2. order) : 0.3264838E+03 (-0.1033207E+02) number of electron 674.0000010 magnetization 62.8439802 augmentation part 195.4390220 magnetization 51.2800017 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.700388 electrons x Angstroem Tr[quadrupol] -14383.303105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.084586 eV added-field ion interaction 75.351961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91099E+01 rms(broyden)= 0.91096E+01 rms(prec ) = 0.10163E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6123 1.3630 0.3154 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.91968617 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403707.31126343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31257769 PAW double counting = 57672.13051592 -56019.43010516 entropy T*S EENTRO = -0.00634886 eigenvalues EBANDS = -2456.60007330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.57096948 eV energy without entropy = -493.56462062 energy(sigma->0) = -493.56885319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) : 0.5298229E+02 (-0.6579623E+01) number of electron 674.0000010 magnetization 60.4369438 augmentation part 198.7710264 magnetization 49.0395082 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.003230 electrons x Angstroem Tr[quadrupol] -14362.264387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029444 eV added-field ion interaction -35.477896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67799E+01 rms(broyden)= 0.67797E+01 rms(prec ) = 0.94357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6975 1.6618 0.6541 0.3577 0.1164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.14497068 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403094.56737847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96430738 PAW double counting = 60470.08134239 -58847.81162908 entropy T*S EENTRO = -0.00733276 eigenvalues EBANDS = -2879.80700581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.58868419 eV energy without entropy = -440.58135143 energy(sigma->0) = -440.58623993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) : 0.7011743E+02 (-0.3572566E+01) number of electron 674.0000010 magnetization 58.2467772 augmentation part 199.5894679 magnetization 42.6435029 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.885336 electrons x Angstroem Tr[quadrupol] -14395.363666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.103987 eV added-field ion interaction -77.922687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23175E+01 rms(broyden)= 0.23173E+01 rms(prec ) = 0.29603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 1.7579 0.6761 0.6761 0.3271 0.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.62563683 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403844.10156494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01669467 PAW double counting = 60729.29920893 -59101.09017262 entropy T*S EENTRO = -0.02058246 eigenvalues EBANDS = -2026.61451532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.47125342 eV energy without entropy = -370.45067096 energy(sigma->0) = -370.46439260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) :-0.2179366E+01 (-0.1623169E+01) number of electron 674.0000010 magnetization 56.7592419 augmentation part 201.1094692 magnetization 40.2411371 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.674488 electrons x Angstroem Tr[quadrupol] -14393.784033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013309 eV added-field ion interaction -33.914489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32195E+01 rms(broyden)= 0.32190E+01 rms(prec ) = 0.37501E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6965 2.0760 0.6874 0.5037 0.5037 0.1179 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.72451278 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403715.19353630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27301803 PAW double counting = 61301.42666879 -59677.64814412 entropy T*S EENTRO = -0.01451846 eigenvalues EBANDS = -2196.63266115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.65061894 eV energy without entropy = -372.63610048 energy(sigma->0) = -372.64577946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10036 total energy-change (2. order) : 0.1306304E+01 (-0.4206698E+00) number of electron 674.0000010 magnetization 55.3928825 augmentation part 201.1363473 magnetization 37.6556492 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.117436 electrons x Angstroem Tr[quadrupol] -14392.935104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -4.503366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23046E+01 rms(broyden)= 0.23046E+01 rms(prec ) = 0.29511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6586 2.1418 0.6766 0.5236 0.5236 0.1178 0.3135 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14854121 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403692.30505517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54940715 PAW double counting = 61879.14177794 -60260.70855108 entropy T*S EENTRO = 0.00603657 eigenvalues EBANDS = -2241.59051318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.34431507 eV energy without entropy = -371.35035164 energy(sigma->0) = -371.34632726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.2306723E+01 (-0.2873019E+00) number of electron 674.0000010 magnetization 53.9426276 augmentation part 200.8951173 magnetization 38.2443172 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.051932 electrons x Angstroem Tr[quadrupol] -14388.098076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 2.146414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14689E+01 rms(broyden)= 0.14688E+01 rms(prec ) = 0.15662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6682 2.1009 0.6587 0.6587 0.6140 0.6140 0.1178 0.2907 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79864623 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403619.35012516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.82922752 PAW double counting = 62208.67731211 -60593.36343776 entropy T*S EENTRO = -0.00787829 eigenvalues EBANDS = -2316.64882375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.65103762 eV energy without entropy = -373.64315933 energy(sigma->0) = -373.64841152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) :-0.4749152E+01 (-0.1609564E+00) number of electron 674.0000010 magnetization 52.7781419 augmentation part 200.7626257 magnetization 36.9939295 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.116355 electrons x Angstroem Tr[quadrupol] -14384.031773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction 3.767577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15065E+01 rms(broyden)= 0.15064E+01 rms(prec ) = 0.17377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 2.0190 0.8824 0.8824 0.5406 0.5406 0.1178 0.3160 0.3160 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.41949162 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403555.78735770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.74810461 PAW double counting = 62146.67729431 -60529.80130913 entropy T*S EENTRO = -0.00384572 eigenvalues EBANDS = -2385.06660931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.40018982 eV energy without entropy = -378.39634410 energy(sigma->0) = -378.39890792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.1947399E+01 (-0.8144830E-01) number of electron 674.0000010 magnetization 50.4830740 augmentation part 200.6540823 magnetization 34.5122473 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.135211 electrons x Angstroem Tr[quadrupol] -14383.284696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction 3.974724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12644E+01 rms(broyden)= 0.12644E+01 rms(prec ) = 0.15167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 1.9680 1.1795 1.1795 0.5113 0.5113 0.1178 0.4688 0.3885 0.3074 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.62649964 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403547.10299887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.52577906 PAW double counting = 62007.42794551 -60387.97346770 entropy T*S EENTRO = -0.00663349 eigenvalues EBANDS = -2397.25875482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34758918 eV energy without entropy = -380.34095569 energy(sigma->0) = -380.34537802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.6249309E+01 (-0.1929478E+00) number of electron 674.0000010 magnetization 47.5329013 augmentation part 200.3972895 magnetization 32.2363772 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.260608 electrons x Angstroem Tr[quadrupol] -14382.432447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001987 eV added-field ion interaction 13.881417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12904E+01 rms(broyden)= 0.12904E+01 rms(prec ) = 0.15071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.0572 1.3697 1.3697 0.5460 0.5460 0.6722 0.1178 0.3679 0.2856 0.2856 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.53174116 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403541.09869120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.44457601 PAW double counting = 61992.91368202 -60371.86733287 entropy T*S EENTRO = -0.00996296 eigenvalues EBANDS = -2416.92495203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.59689839 eV energy without entropy = -386.58693543 energy(sigma->0) = -386.59357740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.4149119E+01 (-0.1656868E+00) number of electron 674.0000010 magnetization 45.8449208 augmentation part 200.2209192 magnetization 31.0603995 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.432380 electrons x Angstroem Tr[quadrupol] -14381.755804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005469 eV added-field ion interaction 28.191132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87917E+00 rms(broyden)= 0.87915E+00 rms(prec ) = 0.99870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 2.1473 1.6680 1.1657 0.7850 0.5704 0.5704 0.1178 0.4350 0.3219 0.3219 0.2812 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.83797408 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403533.17527153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.29028915 PAW double counting = 62054.32193189 -60432.98264104 entropy T*S EENTRO = -0.01048029 eigenvalues EBANDS = -2440.44186119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.74601744 eV energy without entropy = -390.73553715 energy(sigma->0) = -390.74252401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.2532027E+01 (-0.4506996E-01) number of electron 674.0000010 magnetization 44.3845634 augmentation part 200.2378660 magnetization 30.1869163 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.506993 electrons x Angstroem Tr[quadrupol] -14380.979551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007520 eV added-field ion interaction 33.055909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82484E+00 rms(broyden)= 0.82483E+00 rms(prec ) = 0.93306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7034 2.1991 1.8245 0.9173 0.9173 0.5934 0.5934 0.1178 0.4214 0.4214 0.3915 0.3056 0.2406 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.70069986 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403514.80672552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.29381389 PAW double counting = 62027.78378713 -60406.39474087 entropy T*S EENTRO = -0.01196326 eigenvalues EBANDS = -2464.25695693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.27804420 eV energy without entropy = -393.26608094 energy(sigma->0) = -393.27405645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) :-0.1748243E+01 (-0.2767928E-01) number of electron 674.0000010 magnetization 42.0690250 augmentation part 200.2851847 magnetization 28.4714793 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.541819 electrons x Angstroem Tr[quadrupol] -14380.250266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008588 eV added-field ion interaction 35.326540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80556E+00 rms(broyden)= 0.80556E+00 rms(prec ) = 0.92473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7323 2.3734 1.8284 1.0280 1.0280 0.6818 0.6818 0.5547 0.5547 0.1178 0.3651 0.2917 0.2917 0.2552 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.97026285 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403498.16437785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.05747928 PAW double counting = 61984.86841047 -60363.34109271 entropy T*S EENTRO = -0.01584590 eigenvalues EBANDS = -2483.81516513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.02628749 eV energy without entropy = -395.01044159 energy(sigma->0) = -395.02100552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.2290818E+01 (-0.5002954E-01) number of electron 674.0000010 magnetization 38.0991781 augmentation part 200.3026271 magnetization 25.4854251 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.564733 electrons x Angstroem Tr[quadrupol] -14380.040113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009330 eV added-field ion interaction 38.505485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78210E+00 rms(broyden)= 0.78210E+00 rms(prec ) = 0.88484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7643 2.6976 1.8629 1.3203 1.3203 0.6818 0.6818 0.5526 0.5526 0.1178 0.3922 0.2986 0.2986 0.2702 0.1995 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.14846626 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403490.53612617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.45537458 PAW double counting = 61923.07373927 -60301.14104244 entropy T*S EENTRO = -0.00956665 eigenvalues EBANDS = -2495.72199218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.31710584 eV energy without entropy = -397.30753920 energy(sigma->0) = -397.31391696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12397 total energy-change (2. order) :-0.3299209E+01 (-0.1022817E+00) number of electron 674.0000010 magnetization 32.7505003 augmentation part 200.2867221 magnetization 21.4585771 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.612712 electrons x Angstroem Tr[quadrupol] -14379.553980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010983 eV added-field ion interaction 38.120685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61312E+00 rms(broyden)= 0.61312E+00 rms(prec ) = 0.67347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 3.6649 2.1209 1.5073 1.5073 0.5612 0.5612 0.7201 0.7201 0.5845 0.1178 0.3331 0.3331 0.3149 0.2525 0.1989 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.76201319 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403485.61180157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.07183185 PAW double counting = 61824.32191499 -60201.60806677 entropy T*S EENTRO = -0.00964828 eigenvalues EBANDS = -2501.95659945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.61631454 eV energy without entropy = -400.60666627 energy(sigma->0) = -400.61309845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12958 total energy-change (2. order) :-0.4671486E+01 (-0.1459474E+00) number of electron 674.0000010 magnetization 27.4956848 augmentation part 200.1169021 magnetization 18.0849068 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.589105 electrons x Angstroem Tr[quadrupol] -14379.791418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010153 eV added-field ion interaction 26.105930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50109E+00 rms(broyden)= 0.50107E+00 rms(prec ) = 0.51843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 4.7250 2.2482 1.5849 1.5849 0.7606 0.7606 0.5629 0.5629 0.5479 0.1178 0.4064 0.3359 0.3041 0.3041 0.2545 0.1997 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.74808810 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403498.73138867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.43900740 PAW double counting = 61674.22665333 -60050.18220293 entropy T*S EENTRO = -0.01721869 eigenvalues EBANDS = -2479.18478099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.28780097 eV energy without entropy = -405.27058228 energy(sigma->0) = -405.28206140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12645 total energy-change (2. order) :-0.3799988E+01 (-0.1133218E+00) number of electron 674.0000010 magnetization 24.8291288 augmentation part 199.9690118 magnetization 17.4977630 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.460446 electrons x Angstroem Tr[quadrupol] -14380.853409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006202 eV added-field ion interaction 17.656876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46672E+00 rms(broyden)= 0.46670E+00 rms(prec ) = 0.47436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8989 5.0182 2.3126 1.6295 1.6295 0.7764 0.7764 0.5631 0.5631 0.4770 0.4770 0.1178 0.3458 0.2893 0.2851 0.2851 0.2369 0.2013 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.30298479 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403517.22139692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33289232 PAW double counting = 61543.02047435 -59918.04850905 entropy T*S EENTRO = -0.02616818 eigenvalues EBANDS = -2453.86210740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08778859 eV energy without entropy = -409.06162041 energy(sigma->0) = -409.07906586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.1432844E+01 (-0.2886707E-01) number of electron 674.0000010 magnetization 24.4745589 augmentation part 199.9252571 magnetization 18.4232449 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.330397 electrons x Angstroem Tr[quadrupol] -14381.816351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003194 eV added-field ion interaction 11.684072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47620E+00 rms(broyden)= 0.47619E+00 rms(prec ) = 0.48232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 4.9891 2.3056 1.6220 1.6220 0.7763 0.7763 0.5630 0.5630 0.4869 0.4869 0.1178 0.3439 0.2937 0.2937 0.2820 0.2402 0.2010 0.1967 0.0810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.33318981 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403530.82846919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11910111 PAW double counting = 61491.36595747 -59866.23174316 entropy T*S EENTRO = -0.03160620 eigenvalues EBANDS = -2434.66110359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52063226 eV energy without entropy = -410.48902606 energy(sigma->0) = -410.51009686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.1241529E+00 (-0.2072240E-02) number of electron 674.0000010 magnetization 25.7661989 augmentation part 199.9215828 magnetization 19.9036853 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.313132 electrons x Angstroem Tr[quadrupol] -14381.972982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002869 eV added-field ion interaction 11.073491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47246E+00 rms(broyden)= 0.47246E+00 rms(prec ) = 0.47749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8547 4.8898 2.2732 1.5878 1.5878 0.7852 0.7813 0.7813 0.5625 0.5625 0.5351 0.5351 0.1178 0.3437 0.3130 0.3130 0.3000 0.2499 0.2012 0.1983 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.72293306 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403533.06503331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01370646 PAW double counting = 61486.05370694 -59860.92291532 entropy T*S EENTRO = -0.03177615 eigenvalues EBANDS = -2431.82944834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64478518 eV energy without entropy = -410.61300903 energy(sigma->0) = -410.63419313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) : 0.4431895E+00 (-0.3552934E-02) number of electron 674.0000010 magnetization 28.7465550 augmentation part 199.9526050 magnetization 22.0758262 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.370105 electrons x Angstroem Tr[quadrupol] -14381.349529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004007 eV added-field ion interaction 13.088288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44754E+00 rms(broyden)= 0.44754E+00 rms(prec ) = 0.45314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 5.0592 2.1727 2.2211 1.5584 1.5584 0.8099 0.8099 0.5612 0.5612 0.6231 0.6231 0.4606 0.1178 0.3316 0.3215 0.3215 0.2693 0.2526 0.2007 0.1978 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.73659116 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403523.56354175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42081492 PAW double counting = 61504.23686451 -59879.15063200 entropy T*S EENTRO = -0.03006125 eigenvalues EBANDS = -2443.26567272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20159565 eV energy without entropy = -410.17153440 energy(sigma->0) = -410.19157524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13030 total energy-change (2. order) : 0.5376488E+00 (-0.1510837E-01) number of electron 674.0000010 magnetization 31.8343212 augmentation part 200.0367400 magnetization 23.3335003 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.464471 electrons x Angstroem Tr[quadrupol] -14380.028749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006311 eV added-field ion interaction 16.425411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42306E+00 rms(broyden)= 0.42305E+00 rms(prec ) = 0.43171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 5.7805 4.0219 2.1904 1.5840 1.5840 0.9691 0.9691 0.5611 0.5611 0.6280 0.6280 0.6138 0.1178 0.3538 0.3230 0.3230 0.3099 0.2553 0.2483 0.2005 0.1978 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.07141062 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403500.14376692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07706863 PAW double counting = 61545.49534933 -59920.67093804 entropy T*S EENTRO = -0.01180610 eigenvalues EBANDS = -2469.89530584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66394683 eV energy without entropy = -409.65214073 energy(sigma->0) = -409.66001147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14305 total energy-change (2. order) :-0.3526995E+00 (-0.2416308E-01) number of electron 674.0000010 magnetization 34.6102915 augmentation part 200.0872854 magnetization 24.9043611 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.510547 electrons x Angstroem Tr[quadrupol] -14378.960322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007626 eV added-field ion interaction 18.054827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57005E+00 rms(broyden)= 0.57004E+00 rms(prec ) = 0.58089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 5.6510 5.0734 2.2113 1.5753 1.5753 0.9908 0.9908 0.5612 0.5612 0.6369 0.6369 0.5848 0.1178 0.3688 0.3224 0.3224 0.3066 0.2556 0.2522 0.2005 0.2005 0.1919 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.69951268 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403478.23372302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22643318 PAW double counting = 61563.59962216 -59939.03106972 entropy T*S EENTRO = -0.01229363 eigenvalues EBANDS = -2493.67916948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01664633 eV energy without entropy = -410.00435270 energy(sigma->0) = -410.01254846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) : 0.4685390E+00 (-0.5491080E-02) number of electron 674.0000010 magnetization 24.1257007 augmentation part 200.0937205 magnetization 13.8335320 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.596336 electrons x Angstroem Tr[quadrupol] -14377.890061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010404 eV added-field ion interaction 21.088636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68419E+00 rms(broyden)= 0.68419E+00 rms(prec ) = 0.69578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 7.5245 2.2035 1.5573 1.5573 1.6660 1.6660 0.9933 0.9933 0.5613 0.5613 0.6991 0.6171 0.6171 0.1178 0.4134 0.3328 0.3328 0.3065 0.3065 0.2554 0.2441 0.2005 0.1975 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.73054291 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403461.95657842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89507867 PAW double counting = 61582.36483239 -59957.79961019 entropy T*S EENTRO = -0.00315710 eigenvalues EBANDS = -2513.19325706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54810732 eV energy without entropy = -409.54495022 energy(sigma->0) = -409.54705495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15537 total energy-change (2. order) :-0.1319333E+01 (-0.8902733E-01) number of electron 674.0000010 magnetization 18.0371476 augmentation part 200.0440900 magnetization 10.8393294 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.268859 electrons x Angstroem Tr[quadrupol] -14382.832081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002115 eV added-field ion interaction 19.133962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54380E+00 rms(broyden)= 0.54378E+00 rms(prec ) = 0.57428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 10.8130 2.2241 1.7654 1.7654 1.7972 1.7972 1.0484 1.0484 0.5615 0.5615 0.6388 0.6388 0.6307 0.5258 0.1178 0.3431 0.3431 0.3096 0.3096 0.2668 0.2538 0.2414 0.2005 0.1976 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.78415806 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403527.69505845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25141900 PAW double counting = 61484.64746860 -59859.99184602 entropy T*S EENTRO = -0.01910044 eigenvalues EBANDS = -2445.25852233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86744009 eV energy without entropy = -410.84833965 energy(sigma->0) = -410.86107327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14833 total energy-change (2. order) :-0.4916703E+00 (-0.4272826E-01) number of electron 674.0000010 magnetization 12.5744066 augmentation part 199.9642415 magnetization 8.2421786 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.051982 electrons x Angstroem Tr[quadrupol] -14385.416430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -2.148484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61291E+00 rms(broyden)= 0.61289E+00 rms(prec ) = 0.63121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2193 13.3897 1.8102 1.8102 2.2089 1.8744 1.8744 1.0751 1.0751 0.5614 0.5614 0.6639 0.6639 0.5667 0.5667 0.1178 0.3548 0.3548 0.3154 0.3154 0.2985 0.2553 0.2443 0.2005 0.1976 0.1681 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50374777 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403569.32560034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73441214 PAW double counting = 61431.98781157 -59807.47912396 entropy T*S EENTRO = -0.02796883 eigenvalues EBANDS = -2382.16643024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35911041 eV energy without entropy = -411.33114157 energy(sigma->0) = -411.34978746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13718 total energy-change (2. order) :-0.1027854E+01 (-0.2207212E-01) number of electron 674.0000010 magnetization 6.8479121 augmentation part 199.9101343 magnetization 4.7613919 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.291185 electrons x Angstroem Tr[quadrupol] -14388.194780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002481 eV added-field ion interaction -7.691011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54804E+00 rms(broyden)= 0.54802E+00 rms(prec ) = 0.55367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 15.8094 2.1672 1.9237 1.9237 1.8155 1.8155 1.0481 1.0481 0.5613 0.5613 0.6725 0.6725 0.5931 0.5687 0.5687 0.1178 0.3757 0.3243 0.3243 0.3182 0.2841 0.2539 0.2441 0.2005 0.1976 0.1675 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.95881921 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403605.43641994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64040779 PAW double counting = 61400.10892116 -59775.95130162 entropy T*S EENTRO = -0.00834046 eigenvalues EBANDS = -2340.11309160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38696398 eV energy without entropy = -412.37862352 energy(sigma->0) = -412.38418383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12932 total energy-change (2. order) :-0.8897205E+00 (-0.1546876E-01) number of electron 674.0000010 magnetization 5.1157555 augmentation part 199.9298512 magnetization 4.0888664 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.416655 electrons x Angstroem Tr[quadrupol] -14390.344616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005079 eV added-field ion interaction -23.436472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38089E+00 rms(broyden)= 0.38089E+00 rms(prec ) = 0.40174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 16.4419 2.1477 1.9696 1.9696 1.7839 1.7839 1.0181 1.0181 0.5611 0.5611 0.6659 0.6659 0.6494 0.5440 0.5440 0.4217 0.1178 0.3359 0.3359 0.3013 0.3013 0.2968 0.2558 0.2440 0.2005 0.1976 0.1686 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.21076012 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403632.14356985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69277357 PAW double counting = 61375.52224508 -59751.83744931 entropy T*S EENTRO = 0.01568254 eigenvalues EBANDS = -2297.15116810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27668445 eV energy without entropy = -413.29236699 energy(sigma->0) = -413.28191196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.3987941E+00 (-0.2043396E-02) number of electron 674.0000010 magnetization 4.7891966 augmentation part 199.9493805 magnetization 3.9522299 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.427595 electrons x Angstroem Tr[quadrupol] -14390.458016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005349 eV added-field ion interaction -30.430726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31879E+00 rms(broyden)= 0.31879E+00 rms(prec ) = 0.34259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 17.7082 2.1372 2.1372 2.0548 1.7642 1.7642 0.9391 0.9391 0.9955 0.9955 0.5614 0.5614 0.7253 0.6400 0.6400 0.5458 0.1178 0.4308 0.3436 0.3425 0.3209 0.3209 0.2835 0.2545 0.2437 0.2005 0.1976 0.1679 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.21623638 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403634.16894750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23509027 PAW double counting = 61376.21753306 -59752.79007399 entropy T*S EENTRO = 0.00908225 eigenvalues EBANDS = -2287.80844055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67547860 eV energy without entropy = -413.68456085 energy(sigma->0) = -413.67850601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.2752822E+00 (-0.1808169E-02) number of electron 674.0000010 magnetization 4.0919061 augmentation part 199.9896474 magnetization 3.3262151 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.418292 electrons x Angstroem Tr[quadrupol] -14389.942460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005119 eV added-field ion interaction -33.512714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27428E+00 rms(broyden)= 0.27428E+00 rms(prec ) = 0.28834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 20.3965 2.2985 2.2985 1.6632 1.6632 1.6855 1.3724 1.3724 1.0316 1.0316 0.5614 0.5614 0.6579 0.6579 0.5979 0.5820 0.5820 0.1178 0.3624 0.3252 0.3252 0.3204 0.3003 0.2750 0.2546 0.2437 0.2005 0.1976 0.1679 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.13447850 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403619.27812896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86409051 PAW double counting = 61401.56677495 -59778.57343970 entropy T*S EENTRO = 0.00670410 eigenvalues EBANDS = -2299.08528171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95076082 eV energy without entropy = -413.95746492 energy(sigma->0) = -413.95299552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.3603726E+00 (-0.2735136E-02) number of electron 674.0000010 magnetization 3.4062891 augmentation part 200.0526668 magnetization 2.7692491 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.474098 electrons x Angstroem Tr[quadrupol] -14390.215366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006576 eV added-field ion interaction -23.838513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22915E+00 rms(broyden)= 0.22915E+00 rms(prec ) = 0.25343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 21.3651 2.3382 2.3382 1.5799 1.5799 1.6007 1.6007 1.4891 1.0405 1.0405 0.5614 0.5614 0.6775 0.6775 0.5919 0.5919 0.6002 0.4115 0.1178 0.3473 0.3473 0.3143 0.3143 0.2880 0.2560 0.2532 0.2437 0.2005 0.1976 0.1679 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.80722189 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403597.73883595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32801358 PAW double counting = 61440.87568081 -59818.62254313 entropy T*S EENTRO = 0.00411947 eigenvalues EBANDS = -2329.37883161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31113346 eV energy without entropy = -414.31525293 energy(sigma->0) = -414.31250661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) :-0.1097103E+00 (-0.1118726E-02) number of electron 674.0000010 magnetization 3.1033476 augmentation part 200.0690292 magnetization 2.6108257 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.430658 electrons x Angstroem Tr[quadrupol] -14390.225690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005426 eV added-field ion interaction -26.793954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20513E+00 rms(broyden)= 0.20513E+00 rms(prec ) = 0.22824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 21.7085 2.4562 2.4562 1.7320 1.7320 1.5048 1.5048 1.3439 1.0924 1.0924 0.7137 0.7137 0.5613 0.5613 0.6161 0.6161 0.5476 0.5260 0.1178 0.3533 0.3533 0.3176 0.3176 0.2971 0.2817 0.2542 0.2436 0.2005 0.1976 0.2230 0.1679 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.85293094 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403593.70786335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12537234 PAW double counting = 61447.72147650 -59825.67760818 entropy T*S EENTRO = 0.00290796 eigenvalues EBANDS = -2330.15210149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42084380 eV energy without entropy = -414.42375176 energy(sigma->0) = -414.42181312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.1234496E+00 (-0.9431830E-03) number of electron 674.0000010 magnetization 2.9648041 augmentation part 200.0883673 magnetization 2.5343533 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.387570 electrons x Angstroem Tr[quadrupol] -14389.829911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004394 eV added-field ion interaction -27.582261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17916E+00 rms(broyden)= 0.17916E+00 rms(prec ) = 0.20704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 21.9670 2.5879 2.5879 1.7392 1.7392 1.4964 1.4964 1.2945 1.1346 1.1346 0.7317 0.7317 0.5613 0.5613 0.6454 0.6454 0.5551 0.5551 0.1178 0.3663 0.3663 0.3226 0.3226 0.3144 0.2884 0.2547 0.2547 0.2440 0.2005 0.1976 0.1679 0.1699 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.06565529 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403583.50544374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90017988 PAW double counting = 61459.83278227 -59838.01747540 entropy T*S EENTRO = 0.00202480 eigenvalues EBANDS = -2339.23605801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54429342 eV energy without entropy = -414.54631822 energy(sigma->0) = -414.54496836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.1552168E+00 (-0.7552214E-03) number of electron 674.0000010 magnetization 2.7013771 augmentation part 200.1055495 magnetization 2.2885391 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.361640 electrons x Angstroem Tr[quadrupol] -14389.366298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003826 eV added-field ion interaction -25.736916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12450E+00 rms(broyden)= 0.12450E+00 rms(prec ) = 0.13349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 22.6008 2.6327 2.6327 1.5173 1.5173 1.6902 1.6902 1.5942 1.1142 1.1142 0.7608 0.7608 0.5614 0.5614 0.6762 0.6762 0.5445 0.5445 0.4815 0.1178 0.3801 0.3302 0.3302 0.3126 0.3126 0.2908 0.2436 0.2528 0.2528 0.2005 0.1976 0.1680 0.1701 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.91156909 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403568.50091363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63443629 PAW double counting = 61470.88728304 -59849.25670802 entropy T*S EENTRO = 0.00133363 eigenvalues EBANDS = -2355.79055209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69951020 eV energy without entropy = -414.70084383 energy(sigma->0) = -414.69995475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) :-0.2457187E+00 (-0.3905388E-03) number of electron 674.0000010 magnetization 2.3993660 augmentation part 200.1154988 magnetization 2.0252401 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.333742 electrons x Angstroem Tr[quadrupol] -14388.810850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003259 eV added-field ion interaction -23.751446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10393E+00 rms(broyden)= 0.10393E+00 rms(prec ) = 0.10814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 22.8815 2.6989 2.6989 1.8725 1.5304 1.5304 1.6399 1.6399 1.1050 1.1050 0.7867 0.7867 0.5614 0.5614 0.6751 0.6751 0.5658 0.4968 0.4968 0.4914 0.1178 0.3861 0.3284 0.3284 0.3231 0.3231 0.2891 0.2439 0.2528 0.2528 0.2005 0.1976 0.1700 0.1679 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.89760627 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403552.02535708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32116371 PAW double counting = 61466.13778250 -59844.46069189 entropy T*S EENTRO = 0.00083372 eigenvalues EBANDS = -2374.23060760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94522889 eV energy without entropy = -414.94606261 energy(sigma->0) = -414.94550679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) :-0.1272011E+00 (-0.3014498E-03) number of electron 674.0000010 magnetization 1.8499401 augmentation part 200.1217007 magnetization 1.5252010 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.299576 electrons x Angstroem Tr[quadrupol] -14388.351570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002626 eV added-field ion interaction -20.426157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94218E-01 rms(broyden)= 0.94218E-01 rms(prec ) = 0.10062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 23.1040 3.1848 3.1848 2.1355 1.5697 1.5697 1.5802 1.5802 0.9557 0.9557 1.0036 1.0036 0.5614 0.5614 0.6718 0.6718 0.6329 0.6329 0.5939 0.5939 0.1178 0.3857 0.3244 0.3244 0.3422 0.3293 0.2980 0.2833 0.2005 0.1976 0.2542 0.2438 0.2469 0.1700 0.1679 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.22352809 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403536.87724482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14351611 PAW double counting = 61461.58481000 -59839.82722125 entropy T*S EENTRO = 0.00043431 eigenvalues EBANDS = -2392.73429396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07243003 eV energy without entropy = -415.07286434 energy(sigma->0) = -415.07257480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13213 total energy-change (2. order) :-0.1189464E+00 (-0.1594464E-02) number of electron 674.0000010 magnetization 1.4782429 augmentation part 200.1460608 magnetization 1.2391074 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.186001 electrons x Angstroem Tr[quadrupol] -14386.793990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001012 eV added-field ion interaction -11.572290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59158E-01 rms(broyden)= 0.59153E-01 rms(prec ) = 0.62994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 23.2826 3.5722 3.5722 2.2698 1.5879 1.5879 1.5627 1.5627 1.1856 1.0828 1.0828 0.7801 0.7801 0.5614 0.5614 0.7445 0.6781 0.6781 0.5453 0.5453 0.4483 0.1178 0.4125 0.3364 0.3364 0.3167 0.3167 0.2913 0.2792 0.2541 0.2438 0.2458 0.2005 0.1976 0.1699 0.1679 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.07900920 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403491.75463624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86510521 PAW double counting = 61473.30526973 -59851.57923404 entropy T*S EENTRO = -0.00084588 eigenvalues EBANDS = -2446.52008587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19137639 eV energy without entropy = -415.19053051 energy(sigma->0) = -415.19109443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12367 total energy-change (2. order) :-0.7086959E-01 (-0.8400139E-03) number of electron 674.0000010 magnetization 0.9679101 augmentation part 200.1655314 magnetization 0.7836164 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.102823 electrons x Angstroem Tr[quadrupol] -14385.540628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction -5.170112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50298E-01 rms(broyden)= 0.50293E-01 rms(prec ) = 0.52452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 23.5339 3.7606 3.7606 2.4282 1.5933 1.5933 1.4759 1.4759 1.4293 1.1661 1.1661 0.7500 0.7500 0.7447 0.7447 0.7407 0.5614 0.5614 0.5428 0.5428 0.5166 0.1178 0.3999 0.3351 0.3351 0.3292 0.3191 0.3191 0.2899 0.2005 0.1976 0.2696 0.2542 0.2438 0.2451 0.1699 0.1679 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.48188947 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403457.72111083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69502728 PAW double counting = 61485.57428442 -59863.89590788 entropy T*S EENTRO = -0.00109881 eigenvalues EBANDS = -2486.80937113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26224599 eV energy without entropy = -415.26114717 energy(sigma->0) = -415.26187972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12165 total energy-change (2. order) :-0.6908066E-01 (-0.7822993E-03) number of electron 674.0000010 magnetization 0.5869516 augmentation part 200.1842079 magnetization 0.4786503 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.027709 electrons x Angstroem Tr[quadrupol] -14384.210056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.062547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47657E-01 rms(broyden)= 0.47654E-01 rms(prec ) = 0.50467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 23.8198 4.6163 2.9359 2.8065 1.8659 1.5939 1.5939 1.3649 1.3649 1.1833 1.1833 0.8236 0.8236 0.7385 0.7385 0.5614 0.5614 0.7133 0.5626 0.5626 0.5436 0.4253 0.4253 0.1178 0.3369 0.3369 0.3172 0.3172 0.2923 0.2787 0.2540 0.2439 0.2460 0.2005 0.1976 0.2192 0.1699 0.1679 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58974102 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403425.09216021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54554439 PAW double counting = 61494.27864527 -59872.61388344 entropy T*S EENTRO = -0.00123332 eigenvalues EBANDS = -2523.45202185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33132665 eV energy without entropy = -415.33009333 energy(sigma->0) = -415.33091554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.4598494E-01 (-0.4099421E-03) number of electron 674.0000010 magnetization 0.1981705 augmentation part 200.1943515 magnetization 0.1462817 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.010827 electrons x Angstroem Tr[quadrupol] -14383.345977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.350573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42343E-01 rms(broyden)= 0.42341E-01 rms(prec ) = 0.45683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 24.1726 6.0132 2.7171 2.7171 2.3968 1.5919 1.5919 1.4425 1.4425 0.9811 0.9811 0.8895 0.8895 0.8600 0.8600 0.5614 0.5614 0.6703 0.6703 0.5411 0.5236 0.5236 0.1178 0.4067 0.3366 0.3366 0.3235 0.3235 0.3109 0.2910 0.2737 0.2541 0.2437 0.2456 0.2005 0.1976 0.1699 0.1679 0.1673 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00288014 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403405.46082946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45649607 PAW double counting = 61499.85495599 -59878.20898670 entropy T*S EENTRO = -0.00134630 eigenvalues EBANDS = -2544.43452282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37731159 eV energy without entropy = -415.37596529 energy(sigma->0) = -415.37686282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11615 total energy-change (2. order) :-0.5139942E-01 (-0.4680502E-03) number of electron 674.0000010 magnetization -0.0242629 augmentation part 200.1977577 magnetization -0.0205632 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.034717 electrons x Angstroem Tr[quadrupol] -14382.570083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.020566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39704E-01 rms(broyden)= 0.39704E-01 rms(prec ) = 0.45789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 24.4315 6.9698 2.8181 2.8181 2.4850 1.5906 1.5906 1.4735 1.4735 1.0251 1.0251 1.0191 1.0191 0.8033 0.8033 0.5614 0.5614 0.6645 0.6645 0.5489 0.5489 0.5557 0.1178 0.4272 0.4171 0.3377 0.3377 0.3175 0.3175 0.2955 0.2863 0.2005 0.1976 0.2618 0.2541 0.2439 0.2449 0.1699 0.1679 0.1673 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67284211 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403390.06109378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38110646 PAW double counting = 61505.50104482 -59883.88104688 entropy T*S EENTRO = -0.00139361 eigenvalues EBANDS = -2560.45421162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42871101 eV energy without entropy = -415.42731740 energy(sigma->0) = -415.42824647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11063 total energy-change (2. order) :-0.3992613E-01 (-0.2239178E-03) number of electron 674.0000010 magnetization -0.1476758 augmentation part 200.1921481 magnetization -0.1080370 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.030722 electrons x Angstroem Tr[quadrupol] -14382.372129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.811446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29983E-01 rms(broyden)= 0.29983E-01 rms(prec ) = 0.33747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 24.6570 7.7568 2.9943 2.9943 2.3856 1.5908 1.5908 1.4855 1.4855 1.1159 1.1159 1.0445 1.0445 0.7948 0.7948 0.5614 0.5614 0.6916 0.6916 0.5587 0.5587 0.5633 0.5205 0.1178 0.4100 0.3528 0.3333 0.3333 0.3219 0.3219 0.2937 0.2810 0.2005 0.1976 0.2537 0.2437 0.2457 0.2505 0.1699 0.1679 0.1674 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46372936 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403387.62260112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34696754 PAW double counting = 61507.80493962 -59886.20149694 entropy T*S EENTRO = -0.00135840 eigenvalues EBANDS = -2562.67285869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46863714 eV energy without entropy = -415.46727874 energy(sigma->0) = -415.46818434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.4163912E-01 (-0.1815854E-03) number of electron 674.0000010 magnetization -0.2259318 augmentation part 200.1843010 magnetization -0.1627903 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.016928 electrons x Angstroem Tr[quadrupol] -14382.387855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.447109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21893E-01 rms(broyden)= 0.21893E-01 rms(prec ) = 0.23260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 24.8984 8.2857 3.2221 3.2221 2.1851 1.5914 1.5914 1.4602 1.4602 1.5008 1.1685 1.0625 1.0625 0.8114 0.8114 0.5614 0.5614 0.6587 0.6587 0.6621 0.6621 0.5874 0.5874 0.4798 0.1178 0.4104 0.3342 0.3342 0.3310 0.3181 0.3181 0.2918 0.2782 0.2005 0.1976 0.2541 0.2480 0.2438 0.2438 0.1699 0.1679 0.1674 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09941171 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403389.79919878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32051896 PAW double counting = 61506.89844533 -59885.29930531 entropy T*S EENTRO = -0.00129141 eigenvalues EBANDS = -2560.14289826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51027627 eV energy without entropy = -415.50898486 energy(sigma->0) = -415.50984580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.3978252E-01 (-0.1602098E-03) number of electron 674.0000010 magnetization -0.2215073 augmentation part 200.1794859 magnetization -0.1410600 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.003769 electrons x Angstroem Tr[quadrupol] -14382.434072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.110787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18233E-01 rms(broyden)= 0.18232E-01 rms(prec ) = 0.19121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 24.9494 8.9625 3.3700 3.3700 2.0924 2.0924 1.5919 1.5919 1.4278 1.4278 1.1738 1.0516 1.0516 0.8486 0.8486 0.5614 0.5614 0.7413 0.7413 0.6713 0.6713 0.5590 0.5590 0.5213 0.1178 0.4030 0.4030 0.3382 0.3382 0.3190 0.3190 0.3125 0.2923 0.2778 0.2005 0.1976 0.2540 0.2474 0.2434 0.2439 0.1699 0.1679 0.1674 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54152308 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403392.93150131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29581310 PAW double counting = 61502.55979320 -59880.95738114 entropy T*S EENTRO = -0.00123498 eigenvalues EBANDS = -2556.47111224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55005879 eV energy without entropy = -415.54882381 energy(sigma->0) = -415.54964713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11809 total energy-change (2. order) :-0.5389320E-01 (-0.1586590E-03) number of electron 674.0000010 magnetization -0.1639368 augmentation part 200.1748435 magnetization -0.0869675 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.020076 electrons x Angstroem Tr[quadrupol] -14382.399450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.590163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16634E-01 rms(broyden)= 0.16633E-01 rms(prec ) = 0.19968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 24.8080 9.3953 2.7213 2.3126 2.1126 2.1126 1.5544 1.5544 1.1626 1.1626 1.0610 1.0610 0.9093 0.7310 0.7310 0.7111 0.7111 0.5958 0.5958 0.4971 0.1016 0.4143 0.1659 0.1690 0.1675 0.1675 0.1971 0.2002 0.3457 0.3457 0.3455 0.3218 0.3218 0.2970 0.2970 0.2772 0.2536 0.2490 0.2434 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06213580 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403394.42977205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25544122 PAW double counting = 61499.00120395 -59877.38483956 entropy T*S EENTRO = -0.00133154 eigenvalues EBANDS = -2554.52083129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60395199 eV energy without entropy = -415.60262045 energy(sigma->0) = -415.60350814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.3726657E-01 (-0.8591172E-04) number of electron 674.0000010 magnetization -0.1051127 augmentation part 200.1676153 magnetization -0.0482664 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.037962 electrons x Angstroem Tr[quadrupol] -14382.517091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.229215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10795E-01 rms(broyden)= 0.10794E-01 rms(prec ) = 0.12038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 24.7711 10.0712 2.6802 2.3250 2.3107 2.3107 1.5458 1.5458 1.2174 1.2174 1.0327 0.9850 0.9850 0.7495 0.7495 0.7094 0.7094 0.5997 0.5997 0.5536 0.4652 0.1002 0.4142 0.3458 0.3458 0.1691 0.1659 0.1675 0.1675 0.1972 0.2001 0.3331 0.3080 0.3080 0.2999 0.2951 0.2768 0.2535 0.2479 0.2434 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42305368 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403399.08261233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24122389 PAW double counting = 61495.51242699 -59873.86122165 entropy T*S EENTRO = -0.00134209 eigenvalues EBANDS = -2549.28678852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64121855 eV energy without entropy = -415.63987646 energy(sigma->0) = -415.64077119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.3244696E-01 (-0.3936850E-04) number of electron 674.0000010 magnetization -0.0144767 augmentation part 200.1658305 magnetization 0.0244433 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.040831 electrons x Angstroem Tr[quadrupol] -14382.424636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -2.662196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71064E-02 rms(broyden)= 0.71059E-02 rms(prec ) = 0.78729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 24.7095 10.7885 2.6854 2.5461 2.5461 2.1457 1.5236 1.5236 1.3587 1.3587 1.3937 0.9267 0.8159 0.8159 0.7256 0.7256 0.7281 0.7281 0.5922 0.5922 0.4978 0.0949 0.4145 0.3612 0.3455 0.3455 0.1692 0.1659 0.1675 0.1675 0.1972 0.2002 0.3191 0.3191 0.3004 0.3004 0.2784 0.2566 0.2537 0.2482 0.2433 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99006630 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403399.75461531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21343470 PAW double counting = 61494.77577335 -59873.12098148 entropy T*S EENTRO = -0.00148531 eigenvalues EBANDS = -2547.18989925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67366551 eV energy without entropy = -415.67218021 energy(sigma->0) = -415.67317041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11102 total energy-change (2. order) :-0.2100569E-01 (-0.3072898E-04) number of electron 674.0000010 magnetization 0.0244104 augmentation part 200.1654047 magnetization 0.0366647 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.048237 electrons x Angstroem Tr[quadrupol] -14382.391310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -3.720735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69832E-02 rms(broyden)= 0.69828E-02 rms(prec ) = 0.95966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 24.6271 11.2931 2.6727 2.6044 2.6044 2.1911 1.5253 1.5253 1.5928 1.4084 1.4084 0.9674 0.8538 0.8538 0.7254 0.7254 0.7162 0.7162 0.6200 0.6200 0.5355 0.4968 0.0970 0.4154 0.3463 0.3463 0.3476 0.1692 0.1659 0.1675 0.1675 0.1973 0.2000 0.3146 0.3045 0.3045 0.2953 0.2774 0.2539 0.2435 0.2435 0.2484 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93150794 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403400.69154044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19742221 PAW double counting = 61494.23676617 -59872.57804923 entropy T*S EENTRO = -0.00155570 eigenvalues EBANDS = -2545.20326364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69467121 eV energy without entropy = -415.69311551 energy(sigma->0) = -415.69415264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9440 total energy-change (2. order) :-0.6236987E-02 (-0.9939544E-05) number of electron 674.0000010 magnetization 0.0250953 augmentation part 200.1655048 magnetization 0.0250530 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.054086 electrons x Angstroem Tr[quadrupol] -14382.421003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -4.171865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63514E-02 rms(broyden)= 0.63512E-02 rms(prec ) = 0.90053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5664 24.5115 11.9423 3.3933 2.7352 2.3492 2.3492 1.5375 1.5375 1.8257 1.2919 1.2919 1.1052 0.8903 0.8903 0.9088 0.7438 0.7438 0.7125 0.7125 0.6180 0.6180 0.5077 0.0991 0.4154 0.3806 0.3484 0.3484 0.1691 0.1659 0.1675 0.1675 0.1974 0.2001 0.3275 0.3075 0.3075 0.2949 0.2949 0.2779 0.2537 0.2484 0.2466 0.2437 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48035997 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403401.78166448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19415907 PAW double counting = 61493.84940824 -59872.18986582 entropy T*S EENTRO = -0.00156861 eigenvalues EBANDS = -2543.66577806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70090819 eV energy without entropy = -415.69933958 energy(sigma->0) = -415.70038532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9179 total energy-change (2. order) :-0.3771225E-02 (-0.9618588E-05) number of electron 674.0000010 magnetization 0.0582859 augmentation part 200.1658589 magnetization 0.0544433 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.062661 electrons x Angstroem Tr[quadrupol] -14382.503554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -4.646388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33684E-02 rms(broyden)= 0.33679E-02 rms(prec ) = 0.44073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 15.5198 9.6110 3.5813 2.4224 1.8312 1.8312 1.4752 1.4752 1.6217 1.1878 1.1878 0.8438 0.8438 0.7804 0.7804 0.6789 0.6789 0.5625 0.5625 0.5360 0.0833 0.3922 0.3680 0.3541 0.1969 0.1696 0.1658 0.1667 0.1672 0.3229 0.3176 0.2979 0.2899 0.2795 0.2664 0.2319 0.2389 0.2429 0.2483 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.00580848 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403403.60102883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19322651 PAW double counting = 61493.13978945 -59871.48071535 entropy T*S EENTRO = -0.00154869 eigenvalues EBANDS = -2541.37425248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70467942 eV energy without entropy = -415.70313073 energy(sigma->0) = -415.70416319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7339 total energy-change (2. order) : 0.1348524E-02 (-0.2863201E-05) number of electron 674.0000010 magnetization 0.0104204 augmentation part 200.1666423 magnetization -0.0000544 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.063091 electrons x Angstroem Tr[quadrupol] -14382.556773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -4.113525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32279E-02 rms(broyden)= 0.32276E-02 rms(prec ) = 0.38315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 15.9751 9.5522 3.9772 2.2533 2.2533 1.4289 1.4289 1.6217 1.6217 1.2711 1.2711 0.8708 0.8708 0.8697 0.7697 0.6765 0.6765 0.5932 0.5932 0.5366 0.0786 0.4043 0.3980 0.3600 0.1965 0.1696 0.1658 0.1667 0.1672 0.3425 0.3202 0.3127 0.2313 0.2386 0.2424 0.2463 0.2484 0.2644 0.2912 0.2878 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53866988 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403404.16271092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19737627 PAW double counting = 61493.66200022 -59872.00523280 entropy T*S EENTRO = -0.00151407 eigenvalues EBANDS = -2541.34596096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70333089 eV energy without entropy = -415.70181682 energy(sigma->0) = -415.70282620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7216 total energy-change (2. order) :-0.1143576E-02 (-0.2255288E-05) number of electron 674.0000010 magnetization 0.0028163 augmentation part 200.1670556 magnetization 0.0015512 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.066662 electrons x Angstroem Tr[quadrupol] -14382.599920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -4.147442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27461E-02 rms(broyden)= 0.27459E-02 rms(prec ) = 0.37958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 16.0928 9.8930 4.0437 2.1000 2.1000 2.0123 1.4399 1.4399 1.5524 1.3133 1.3133 1.2369 0.8622 0.8622 0.7235 0.7235 0.6788 0.6788 0.6213 0.5730 0.5049 0.0781 0.3939 0.3654 0.3654 0.1696 0.1658 0.1669 0.1670 0.1965 0.3220 0.3249 0.2999 0.2896 0.2807 0.2778 0.2289 0.2366 0.2580 0.2424 0.2464 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50473875 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403404.81656156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19611984 PAW double counting = 61493.22910944 -59871.57317011 entropy T*S EENTRO = -0.00151721 eigenvalues EBANDS = -2540.65723511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70447447 eV energy without entropy = -415.70295726 energy(sigma->0) = -415.70396873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6753 total energy-change (2. order) :-0.5281263E-03 (-0.1102273E-05) number of electron 674.0000010 magnetization 0.0001469 augmentation part 200.1667399 magnetization 0.0005659 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.068378 electrons x Angstroem Tr[quadrupol] -14382.632720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -4.050241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21641E-02 rms(broyden)= 0.21638E-02 rms(prec ) = 0.30784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 16.2696 10.0956 4.1912 2.2332 2.0922 2.0922 1.4315 1.4315 1.6672 1.3668 1.3668 1.4180 0.9094 0.9094 0.7151 0.7151 0.7495 0.7495 0.6107 0.6107 0.5490 0.0839 0.4012 0.3957 0.3606 0.3489 0.1695 0.1658 0.1669 0.1670 0.1962 0.3231 0.3206 0.2249 0.2968 0.2889 0.2774 0.2366 0.2647 0.2595 0.2496 0.2424 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60193271 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403405.33721291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19668635 PAW double counting = 61493.30666758 -59871.65054343 entropy T*S EENTRO = -0.00152208 eigenvalues EBANDS = -2540.23505231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70500260 eV energy without entropy = -415.70348052 energy(sigma->0) = -415.70449524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6932 total energy-change (2. order) :-0.5972211E-03 (-0.1348141E-05) number of electron 674.0000010 magnetization -0.0047528 augmentation part 200.1665395 magnetization -0.0036440 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.070444 electrons x Angstroem Tr[quadrupol] -14382.661189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -4.172611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13480E-02 rms(broyden)= 0.13476E-02 rms(prec ) = 0.18925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 16.3586 10.3015 4.4541 2.1774 2.1774 2.0627 2.0627 1.4356 1.4356 1.3596 1.3596 1.4204 0.9197 0.9197 0.7837 0.7837 0.7037 0.7037 0.6258 0.6258 0.5394 0.5394 0.0889 0.3957 0.3789 0.3614 0.1695 0.1658 0.1669 0.1670 0.1962 0.3359 0.3226 0.3150 0.2238 0.2937 0.2885 0.2771 0.2689 0.2369 0.2572 0.2424 0.2494 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47955518 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403405.98741574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19732274 PAW double counting = 61493.30804234 -59871.65089573 entropy T*S EENTRO = -0.00152134 eigenvalues EBANDS = -2539.46472875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70559982 eV energy without entropy = -415.70407847 energy(sigma->0) = -415.70509270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6019 total energy-change (2. order) :-0.3953291E-03 (-0.8741396E-06) number of electron 674.0000010 magnetization -0.0026809 augmentation part 200.1666493 magnetization -0.0008744 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.072180 electrons x Angstroem Tr[quadrupol] -14382.685235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -4.275404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74292E-03 rms(broyden)= 0.74222E-03 rms(prec ) = 0.94235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 13.6991 9.2171 4.0343 2.2045 2.2045 2.2011 1.6505 1.6505 1.5600 1.1125 1.1125 0.8585 0.8585 0.8119 0.8119 0.8169 0.6229 0.6229 0.5457 0.0893 0.3953 0.3826 0.3826 0.1696 0.1657 0.1668 0.1668 0.3280 0.3280 0.2224 0.3089 0.2482 0.2482 0.2964 0.2852 0.2786 0.2637 0.2427 0.2491 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.37675420 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403406.50007889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19762071 PAW double counting = 61493.17140486 -59871.51367334 entropy T*S EENTRO = -0.00151685 eigenvalues EBANDS = -2538.85054733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70599515 eV energy without entropy = -415.70447829 energy(sigma->0) = -415.70548953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) :-0.1836188E-03 (-0.2884422E-06) number of electron 674.0000010 magnetization 0.0009279 augmentation part 200.1666409 magnetization 0.0020468 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.073047 electrons x Angstroem Tr[quadrupol] -14382.697883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -4.326786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36422E-03 rms(broyden)= 0.36287E-03 rms(prec ) = 0.43353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 13.9236 9.8630 4.0257 2.3947 2.3947 2.1322 1.6290 1.6290 1.5158 1.2435 1.2435 0.8672 0.8672 0.8192 0.8192 0.8162 0.6339 0.6339 0.5446 0.5446 0.0902 0.3950 0.3817 0.3757 0.3428 0.1696 0.1657 0.1668 0.1668 0.3172 0.2217 0.2980 0.2919 0.2799 0.2659 0.2659 0.2471 0.2471 0.2421 0.2435 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.32536914 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403406.78920098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19796268 PAW double counting = 61493.16372618 -59871.50615613 entropy T*S EENTRO = -0.00151716 eigenvalues EBANDS = -2538.51040398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70617877 eV energy without entropy = -415.70466160 energy(sigma->0) = -415.70567304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4058 total energy-change (2. order) :-0.1134215E-03 (-0.1450460E-06) number of electron 674.0000010 magnetization 0.0003718 augmentation part 200.1666075 magnetization 0.0006186 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.073711 electrons x Angstroem Tr[quadrupol] -14382.695364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -4.586003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28053E-03 rms(broyden)= 0.27882E-03 rms(prec ) = 0.33686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 13.9272 9.9766 4.0067 2.5272 2.5272 2.1038 1.6113 1.6113 1.4852 1.3989 1.3989 0.8830 0.8830 0.8125 0.8125 0.8074 0.6685 0.6685 0.6516 0.5441 0.0904 0.3951 0.3825 0.3795 0.1696 0.1657 0.1668 0.1668 0.3429 0.3208 0.3208 0.2998 0.2913 0.2213 0.2773 0.2696 0.2619 0.2413 0.2413 0.2472 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06614915 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403406.99440465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19824618 PAW double counting = 61493.15501061 -59871.49751071 entropy T*S EENTRO = -0.00151839 eigenvalues EBANDS = -2538.04630587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70629219 eV energy without entropy = -415.70477379 energy(sigma->0) = -415.70578606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4135 total energy-change (2. order) :-0.1297072E-03 (-0.1352004E-06) number of electron 674.0000010 magnetization -0.0015329 augmentation part 200.1666338 magnetization -0.0012979 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.074420 electrons x Angstroem Tr[quadrupol] -14382.693643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -4.852193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16974E-03 rms(broyden)= 0.16691E-03 rms(prec ) = 0.21117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 14.0016 9.9193 4.2913 2.6283 2.6283 2.0764 1.6242 1.6242 1.5629 1.5629 1.1957 0.8938 0.8938 0.9453 0.9453 0.7975 0.7647 0.6537 0.6537 0.5425 0.5425 0.0888 0.3942 0.3855 0.3790 0.3421 0.1695 0.1657 0.1669 0.1669 0.3181 0.3065 0.2989 0.2206 0.2862 0.2766 0.2699 0.2399 0.2399 0.2429 0.2429 0.2473 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79995636 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403407.20318697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19831659 PAW double counting = 61493.11327086 -59871.45596158 entropy T*S EENTRO = -0.00151989 eigenvalues EBANDS = -2537.57133876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70642189 eV energy without entropy = -415.70490200 energy(sigma->0) = -415.70591526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4801 total energy-change (2. order) :-0.8731712E-04 (-0.1508586E-06) number of electron 674.0000010 magnetization -0.0020116 augmentation part 200.1667423 magnetization -0.0014928 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.073677 electrons x Angstroem Tr[quadrupol] -14382.847365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -1.946018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10664E-02 rms(broyden)= 0.10660E-02 rms(prec ) = 0.15628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 13.9968 9.9083 4.2841 2.6348 2.6348 2.1195 1.6212 1.6212 1.5574 1.5574 1.2580 1.2580 0.8801 0.8801 0.8729 0.8729 0.7183 0.6430 0.6430 0.6353 0.0392 0.5444 0.4909 0.3842 0.3842 0.3789 0.3435 0.1696 0.1656 0.1669 0.1669 0.3183 0.3018 0.2990 0.2214 0.2854 0.2764 0.2692 0.2350 0.2350 0.2510 0.2510 0.2429 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70613387 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403407.36631410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19829663 PAW double counting = 61493.05548336 -59871.39830151 entropy T*S EENTRO = -0.00151529 eigenvalues EBANDS = -2540.31433365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70650921 eV energy without entropy = -415.70499392 energy(sigma->0) = -415.70600411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2478 total energy-change (2. order) :-0.1012275E-04 (-0.9627908E-08) number of electron 674.0000010 magnetization -0.0035529 augmentation part 200.1667331 magnetization -0.0029178 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.073513 electrons x Angstroem Tr[quadrupol] -14382.915072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -0.625676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74983E-03 rms(broyden)= 0.74920E-03 rms(prec ) = 0.11062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 11.4260 5.7661 4.2696 2.8371 2.6862 1.5935 1.5935 1.5153 1.4777 1.4777 0.9518 0.7431 0.7431 0.8535 0.8535 0.7638 0.6894 0.6109 0.5336 0.5336 0.0480 0.4413 0.3941 0.3816 0.1699 0.1655 0.1672 0.3506 0.2004 0.2360 0.2360 0.3164 0.2415 0.2472 0.2530 0.2530 0.3007 0.2948 0.2796 0.2829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02647733 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403407.37346610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19827228 PAW double counting = 61493.05305599 -59871.39580674 entropy T*S EENTRO = -0.00151621 eigenvalues EBANDS = -2541.62757736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70651933 eV energy without entropy = -415.70500313 energy(sigma->0) = -415.70601393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2471 total energy-change (2. order) :-0.2400111E-04 (-0.7662920E-08) number of electron 674.0000010 magnetization -0.0003706 augmentation part 200.1667117 magnetization 0.0006244 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.074009 electrons x Angstroem Tr[quadrupol] -14382.938667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -0.188266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25475E-03 rms(broyden)= 0.25277E-03 rms(prec ) = 0.29104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 11.4206 6.1129 4.2157 3.3249 2.5322 1.7229 1.7229 1.4777 1.4321 1.4321 1.0525 0.8758 0.8758 0.7663 0.7663 0.7756 0.6889 0.0268 0.6261 0.5391 0.5391 0.4699 0.4206 0.3841 0.3633 0.1699 0.1655 0.1672 0.3455 0.1994 0.3155 0.2336 0.2336 0.3005 0.2950 0.2793 0.2793 0.2414 0.2558 0.2532 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46388475 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403407.38239895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19821694 PAW double counting = 61493.04947386 -59871.39223972 entropy T*S EENTRO = -0.00151818 eigenvalues EBANDS = -2542.05600353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70654333 eV energy without entropy = -415.70502515 energy(sigma->0) = -415.70603727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3623 total energy-change (2. order) :-0.3006564E-04 (-0.6674917E-07) number of electron 674.0000010 magnetization -0.0005671 augmentation part 200.1666375 magnetization -0.0003045 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.074712 electrons x Angstroem Tr[quadrupol] -14382.942437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -0.190055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74266E-03 rms(broyden)= 0.74199E-03 rms(prec ) = 0.10972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 11.4565 5.8894 4.5240 3.6020 2.5268 1.6391 1.6391 1.6300 1.4452 1.4452 1.1686 0.8094 0.8094 0.8330 0.8330 0.7923 0.7923 0.0202 0.6521 0.5603 0.5137 0.5137 0.4955 0.4025 0.3813 0.1699 0.1657 0.1672 0.3503 0.1960 0.3214 0.3129 0.2367 0.2367 0.2986 0.2834 0.2822 0.2822 0.2418 0.2558 0.2523 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46209300 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403407.44765713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19835441 PAW double counting = 61493.07122422 -59871.41392394 entropy T*S EENTRO = -0.00152008 eigenvalues EBANDS = -2541.98918538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70657340 eV energy without entropy = -415.70505332 energy(sigma->0) = -415.70606671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.1600432E-04 (-0.1223976E-07) number of electron 674.0000010 magnetization -0.0003114 augmentation part 200.1666393 magnetization -0.0000526 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.075031 electrons x Angstroem Tr[quadrupol] -14382.946175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -0.190864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64832E-03 rms(broyden)= 0.64758E-03 rms(prec ) = 0.96094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 11.4563 5.9118 4.6929 3.7779 2.5134 1.9522 1.6440 1.6440 1.4767 1.2424 1.2424 0.8310 0.8310 0.9224 0.8413 0.8413 0.7842 0.0210 0.6785 0.5588 0.5588 0.5881 0.5881 0.4103 0.3852 0.3704 0.3446 0.1656 0.1699 0.1672 0.1943 0.3162 0.3132 0.2344 0.2344 0.2980 0.2815 0.2815 0.2800 0.2404 0.2560 0.2518 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46128196 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403407.50073149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19838885 PAW double counting = 61493.06491237 -59871.40763343 entropy T*S EENTRO = -0.00151996 eigenvalues EBANDS = -2541.93532919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70658940 eV energy without entropy = -415.70506945 energy(sigma->0) = -415.70608275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2372 total energy-change (2. order) :-0.6148111E-05 (-0.7615795E-08) number of electron 674.0000010 magnetization -0.0003114 augmentation part 200.1666393 magnetization -0.0000526 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.075212 electrons x Angstroem Tr[quadrupol] -14382.948887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -0.191325 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46082025 Ewald energy TEWEN = 353502.46340818 -Hartree energ DENC = -403407.53985926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19844495 PAW double counting = 61493.05852978 -59871.40122629 entropy T*S EENTRO = -0.00151938 eigenvalues EBANDS = -2541.89582708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70659555 eV energy without entropy = -415.70507617 energy(sigma->0) = -415.70608909 -------------------------------------------------------------------------------------------------------- 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 -73.8790 2 -73.8705 3 -73.8713 4 -73.8808 5 -73.8794 6 -73.8816 7 -73.8760 8 -73.8841 9 -73.8884 10 -73.8694 11 -73.8802 12 -73.8680 13 -73.8842 14 -73.8780 15 -73.8833 16 -73.8730 17 -74.3923 18 -74.4067 19 -74.3888 20 -74.3936 21 -74.3901 22 -74.4032 23 -74.3911 24 -74.4088 25 -74.3950 26 -74.3922 27 -74.3967 28 -74.3919 29 -74.4040 30 -74.3993 31 -74.4002 32 -74.4038 33 -74.4191 34 -74.3931 35 -74.4193 36 -74.3980 37 -74.3918 38 -74.3838 39 -74.3940 40 -74.3947 41 -74.3991 42 -74.3957 43 -74.3992 44 -74.3914 45 -74.3865 46 -74.3950 47 -74.4203 48 -74.3850 49 -73.8922 50 -73.8650 51 -73.9106 52 -73.8799 53 -73.9406 54 -73.8502 55 -73.8895 56 -73.8802 57 -73.8786 58 -73.8780 59 -73.8795 60 -73.8879 61 -73.8898 62 -73.9275 63 -73.8641 64 -73.8863 65 -38.5377 66 -40.3815 67 -39.7017 68 -40.1508 69 -76.7580 70 -76.3465 71 -76.1834 72 -76.3073 73 -94.9044 E-fermi : -0.2275 XC(G=0): -5.1467 alpha+bet : -5.3841 Fermi energy: -0.2275145016 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2088 1.00000 2 -20.8878 1.00000 3 -20.7079 1.00000 4 -20.2341 1.00000 5 -10.9928 1.00000 6 -9.8308 1.00000 7 -9.2239 1.00000 8 -8.6332 1.00000 9 -8.4632 1.00000 10 -7.9949 1.00000 11 -7.9916 1.00000 12 -7.9899 1.00000 13 -7.9885 1.00000 14 -7.9850 1.00000 15 -7.9807 1.00000 16 -7.3602 1.00000 17 -7.3056 1.00000 18 -7.0620 1.00000 19 -7.0603 1.00000 20 -7.0566 1.00000 21 -6.9207 1.00000 22 -6.9182 1.00000 23 -6.9164 1.00000 24 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0.138E-03 0.764E-04 0.623E-02 ----------------------------------------------------------------------------------------------- -.747E+02 -.489E+02 -.942E+00 -.114E-12 0.199E-12 -.109E-10 0.747E+02 0.489E+02 0.231E+01 0.231E-03 -.172E-03 -.138E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00199 6.36570 0.01901 0.001377 -0.002229 -0.008367 9.61872 8.76643 0.01651 0.000986 -0.000747 -0.005603 8.23226 6.36661 0.01764 0.001525 -0.000082 -0.009024 6.84445 8.76681 0.02559 0.001480 -0.001918 -0.005022 12.38739 3.96439 0.02012 0.001193 0.000351 -0.006038 11.00376 1.56226 0.03061 0.000704 0.000162 -0.002558 9.61777 3.96420 0.02097 0.001613 -0.000650 -0.008267 2.68852 1.56546 0.02055 0.002783 -0.002602 -0.003949 15.16039 8.76620 0.03115 0.002147 -0.000704 -0.004205 13.77228 6.36730 0.01633 0.002492 -0.001737 -0.004223 12.38745 8.76584 0.02346 0.003053 -0.000890 -0.001647 5.45916 6.36629 0.01534 0.002895 0.000361 -0.006796 8.23099 1.56258 0.02616 0.002056 -0.000321 -0.004403 6.84661 3.96368 0.01920 0.001518 -0.000793 -0.010942 5.46000 1.56298 0.02461 -0.000058 -0.001587 -0.009550 4.07333 3.96415 0.01457 0.001470 -0.000045 -0.009490 12.38790 7.16079 2.31667 0.002158 0.001046 -0.006996 11.00350 4.75742 2.31526 -0.001716 0.001651 -0.005801 9.61830 7.16383 2.31271 0.002726 0.000633 -0.017760 13.77431 4.76009 2.30711 0.002575 0.000601 -0.007345 11.00349 9.56100 2.32280 0.000617 0.002478 -0.007504 4.07662 2.36158 2.31701 -0.000168 -0.001182 -0.008406 8.23400 9.56565 2.31333 -0.001138 -0.000089 -0.001311 12.39245 2.35827 2.32195 0.001158 -0.002911 -0.014353 8.23133 4.76033 2.31054 -0.001967 0.000510 -0.016078 6.84366 7.16091 2.31328 -0.000739 -0.003465 -0.013218 5.45849 4.75936 2.30555 -0.002529 -0.000036 -0.013012 15.16041 7.15892 2.31654 0.000867 0.000864 -0.005469 9.61872 2.35618 2.32114 -0.000681 0.000368 -0.006493 13.77365 9.56042 2.32602 0.001288 0.000895 -0.005236 6.84567 2.35911 2.31995 -0.002631 -0.003507 -0.016120 16.54712 9.55484 2.33413 -0.000438 0.001049 -0.006625 5.46059 3.15201 4.56944 -0.014949 -0.008698 -0.034256 4.06894 5.55309 4.55390 -0.004735 -0.001310 -0.008485 2.68348 3.15240 4.57243 -0.005951 -0.001781 -0.016708 12.38396 5.55085 4.56662 0.000017 0.001869 -0.010462 6.84637 0.75628 4.58506 0.000442 -0.002413 -0.010424 11.00226 7.95701 4.57855 0.003474 -0.000985 -0.010546 4.07263 0.75803 4.58009 0.001219 0.003012 -0.012090 13.77354 7.96150 4.57622 0.000492 -0.000045 -0.005927 9.62094 5.55303 4.56296 0.004719 0.001964 -0.030401 8.23847 3.15146 4.56868 0.001702 -0.003328 -0.020712 6.84450 5.55488 4.55503 -0.010174 0.004096 -0.025300 11.00446 3.14709 4.57717 0.006506 -0.003017 -0.020948 8.23090 7.97095 4.55973 0.001386 0.003459 -0.024827 1.29966 0.75451 4.58441 -0.003737 0.002993 -0.009456 5.45916 7.94968 4.59017 -0.003320 0.003335 -0.008104 9.61806 0.75243 4.58918 0.000373 0.000293 -0.010221 6.84541 3.93648 6.83511 -0.007426 -0.007471 -0.051183 5.45630 1.54390 6.88226 -0.005228 -0.010814 -0.011250 4.05349 3.93700 6.83701 -0.005514 -0.004633 -0.008857 8.23081 1.54798 6.88624 0.000929 0.005401 0.004454 5.45331 6.34745 6.84916 -0.007406 -0.003942 -0.000152 15.15342 8.75378 6.89029 -0.003391 0.001406 -0.009516 13.75277 6.35845 6.84090 -0.006221 -0.002959 -0.003636 12.38377 8.75565 6.88405 -0.002435 -0.002387 -0.009250 2.67982 1.54457 6.88183 -0.002112 -0.001738 -0.012757 12.37806 3.94953 6.87467 0.007284 -0.001073 -0.011320 10.99821 1.54875 6.88875 0.005843 -0.000821 -0.015972 9.62429 3.94691 6.86570 -0.033725 -0.005542 0.051316 9.61558 8.75590 6.87714 0.010121 0.016525 -0.008496 8.24522 6.37432 6.81476 -0.007658 0.015387 -0.090922 6.84630 8.75536 6.88212 -0.009584 0.010906 -0.007329 11.00002 6.35318 6.87407 0.007524 0.002295 -0.006174 8.30011 3.82034 9.51416 -1.409741 1.753367 0.676218 8.24707 5.41383 8.77082 1.228801 1.244131 -0.925278 5.54190 4.88498 9.59632 0.162674 0.008303 0.086003 4.70007 6.18698 9.58190 -0.098002 0.139258 0.158678 7.66785 5.05473 9.45333 0.318526 -3.348861 0.810677 4.72906 5.28344 9.22430 -0.110471 0.048949 -0.031683 8.49652 3.24153 10.90747 -0.112330 0.750670 -0.538270 6.39930 4.40526 11.53025 -0.332443 -0.052500 0.461039 7.83772 4.51327 11.41967 0.407905 -0.538772 0.004331 ----------------------------------------------------------------------------------- total drift: -0.000144 0.000198 -0.009918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.4629436758 eV energy without entropy= -453.4614242933 energy(sigma->0) = -453.46243721 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.791 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 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.274 7.201 7.841 46 0.365 0.273 7.198 7.837 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.371 0.215 7.218 7.804 50 0.375 0.214 7.205 7.793 51 0.367 0.213 7.211 7.791 52 0.375 0.215 7.203 7.792 53 0.363 0.216 7.207 7.786 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 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 0.377 0.218 7.209 7.804 61 0.376 0.216 7.202 7.794 62 0.383 0.226 7.219 7.828 63 0.374 0.214 7.205 7.793 64 0.375 0.216 7.203 7.794 65 0.760 0.358 0.156 1.273 66 1.198 0.739 0.369 2.307 67 1.160 0.646 0.353 2.159 68 1.181 0.633 0.355 2.168 69 0.153 0.626 0.000 0.779 70 0.147 0.640 0.000 0.787 71 0.154 0.622 0.000 0.776 72 0.154 0.626 0.000 0.780 73 0.527 0.679 0.100 1.306 -------------------------------------------------- tot 29.12 21.19 462.19 512.51 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): 5892.174 User time (sec): 4647.710 System time (sec): 1244.464 Elapsed time (sec): 5896.379 Maximum memory used (kb): 220320. Average memory used (kb): N/A Minor page faults: 236119 Major page faults: 0 Voluntary context switches: 3322