vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:06:25 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 2.81 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 7 2.77 12 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 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 4 2.77 2 2.77 15 2.77 5 2.77 22 2.80 23 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- 11 2.77 2 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 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 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 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.76 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 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 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 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 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 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 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 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 47 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 43 2.77 34 2.77 27 2.78 51 2.78 35 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.77 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 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 19 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 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 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.80 49 2.80 53 2.80 44 0.829 0.328 0.158- 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78 41 2.79 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 66 2.77 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 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 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 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 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 64 2.77 52 2.77 62 2.78 66 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.28 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 53 2.79 45 2.79 49 2.79 43 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.578 0.361 0.331- 71 0.99 66 1.99 73 2.03 66 0.463 0.551 0.305- 69 1.01 65 1.99 62 2.28 49 2.77 60 2.78 67 0.244 0.509 0.331- 70 0.98 68 1.54 68 0.103 0.646 0.330- 70 0.97 67 1.54 69 0.414 0.564 0.335- 66 1.01 70 0.152 0.554 0.316- 68 0.97 67 0.98 71 0.604 0.340 0.364- 65 0.99 72 0.339 0.464 0.393- 73 0.461 0.480 0.385- 65 2.03 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660760730 0.663006900 0.000702720 0.410994000 0.913059340 0.000580680 0.410933080 0.663101460 0.000729960 0.160758650 0.913080400 0.000979090 0.910720960 0.412899860 0.000728780 0.911075430 0.162715090 0.001074640 0.660991240 0.412908950 0.000818160 0.160919990 0.162993910 0.000672780 0.910827900 0.913025160 0.001149280 0.910538100 0.663187650 0.000602920 0.660715010 0.913000160 0.000822520 0.160801910 0.663069620 0.000615760 0.660967310 0.162752720 0.000939680 0.411097590 0.412830840 0.000746800 0.411021030 0.162800910 0.000865640 0.160907670 0.412857970 0.000544280 0.744349570 0.745785210 0.079777330 0.744635730 0.495436240 0.079805100 0.494360600 0.746132430 0.079693630 0.994389130 0.495726240 0.079406590 0.494517090 0.995707860 0.079988900 0.244635560 0.245782330 0.079725640 0.244549520 0.996182300 0.079686980 0.994961380 0.245364380 0.079906930 0.494518030 0.495765110 0.079662690 0.244275070 0.745786150 0.079749350 0.244465250 0.495603000 0.079445660 0.994603250 0.745533260 0.079829230 0.744957190 0.245218210 0.079940970 0.744402300 0.995659790 0.080109680 0.494568090 0.245597950 0.079913290 0.994956120 0.994927470 0.080448600 0.328389580 0.328128990 0.157323020 0.077858130 0.578145500 0.156779400 0.077723560 0.328129630 0.157295130 0.827863540 0.577972210 0.157230500 0.578127050 0.078648960 0.157858560 0.577962290 0.828544010 0.157669830 0.327803380 0.078828180 0.157671700 0.827703930 0.829057990 0.157571530 0.578479270 0.578235990 0.157260580 0.579152310 0.328078970 0.157384110 0.328036360 0.578446560 0.157017150 0.828506720 0.327621610 0.157694870 0.327425640 0.829720160 0.157188060 0.077915960 0.078328260 0.157869360 0.078558040 0.827492410 0.158261200 0.828409210 0.078131420 0.158043570 0.413006650 0.409713900 0.235710310 0.411703670 0.160626090 0.236924370 0.160584030 0.409403900 0.235234200 0.661767170 0.160974510 0.237156280 0.161615360 0.660196880 0.236290760 0.910890860 0.911485010 0.237272970 0.909334550 0.661940850 0.235471140 0.661045930 0.911624740 0.237016130 0.161210600 0.160599270 0.236923410 0.910705300 0.411077820 0.236688730 0.911293690 0.161095670 0.237249320 0.661929490 0.411072690 0.236969230 0.411322680 0.911626750 0.236798560 0.412197790 0.662128260 0.235623650 0.161645910 0.911651200 0.237020770 0.661318430 0.661555670 0.236727030 0.578167630 0.361075310 0.331229470 0.462786430 0.550828270 0.304877410 0.243650200 0.508507910 0.331008300 0.103268880 0.645873550 0.330325520 0.414309130 0.563665330 0.335266080 0.151589690 0.554026500 0.316275970 0.603709540 0.340147590 0.364023800 0.339201300 0.464045180 0.393185930 0.460819780 0.480366870 0.384729200 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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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) 0.66076073 0.66300690 0.00070272 0.41099400 0.91305934 0.00058068 0.41093308 0.66310146 0.00072996 0.16075865 0.91308040 0.00097909 0.91072096 0.41289986 0.00072878 0.91107543 0.16271509 0.00107464 0.66099124 0.41290895 0.00081816 0.16091999 0.16299391 0.00067278 0.91082790 0.91302516 0.00114928 0.91053810 0.66318765 0.00060292 0.66071501 0.91300016 0.00082252 0.16080191 0.66306962 0.00061576 0.66096731 0.16275272 0.00093968 0.41109759 0.41283084 0.00074680 0.41102103 0.16280091 0.00086564 0.16090767 0.41285797 0.00054428 0.74434957 0.74578521 0.07977733 0.74463573 0.49543624 0.07980510 0.49436060 0.74613243 0.07969363 0.99438913 0.49572624 0.07940659 0.49451709 0.99570786 0.07998890 0.24463556 0.24578233 0.07972564 0.24454952 0.99618230 0.07968698 0.99496138 0.24536438 0.07990693 0.49451803 0.49576511 0.07966269 0.24427507 0.74578615 0.07974935 0.24446525 0.49560300 0.07944566 0.99460325 0.74553326 0.07982923 0.74495719 0.24521821 0.07994097 0.74440230 0.99565979 0.08010968 0.49456809 0.24559795 0.07991329 0.99495612 0.99492747 0.08044860 0.32838958 0.32812899 0.15732302 0.07785813 0.57814550 0.15677940 0.07772356 0.32812963 0.15729513 0.82786354 0.57797221 0.15723050 0.57812705 0.07864896 0.15785856 0.57796229 0.82854401 0.15766983 0.32780338 0.07882818 0.15767170 0.82770393 0.82905799 0.15757153 0.57847927 0.57823599 0.15726058 0.57915231 0.32807897 0.15738411 0.32803636 0.57844656 0.15701715 0.82850672 0.32762161 0.15769487 0.32742564 0.82972016 0.15718806 0.07791596 0.07832826 0.15786936 0.07855804 0.82749241 0.15826120 0.82840921 0.07813142 0.15804357 0.41300665 0.40971390 0.23571031 0.41170367 0.16062609 0.23692437 0.16058403 0.40940390 0.23523420 0.66176717 0.16097451 0.23715628 0.16161536 0.66019688 0.23629076 0.91089086 0.91148501 0.23727297 0.90933455 0.66194085 0.23547114 0.66104593 0.91162474 0.23701613 0.16121060 0.16059927 0.23692341 0.91070530 0.41107782 0.23668873 0.91129369 0.16109567 0.23724932 0.66192949 0.41107269 0.23696923 0.41132268 0.91162675 0.23679856 0.41219779 0.66212826 0.23562365 0.16164591 0.91165120 0.23702077 0.66131843 0.66155567 0.23672703 0.57816763 0.36107531 0.33122947 0.46278643 0.55082827 0.30487741 0.24365020 0.50850791 0.33100830 0.10326888 0.64587355 0.33032552 0.41430913 0.56366533 0.33526608 0.15158969 0.55402650 0.31627597 0.60370954 0.34014759 0.36402380 0.33920130 0.46404518 0.39318593 0.46081978 0.48036687 0.38472920 position of ions in cartesian coordinates (Angst): 11.00113230 6.36588478 0.02041571 9.61814679 8.76677235 0.01687015 8.23184261 6.36679271 0.02120710 6.84392953 8.76697456 0.02844493 12.38596046 3.96447297 0.02117282 11.00300391 1.56231484 0.03122088 9.61728271 3.96456025 0.02376952 2.68765208 1.56499194 0.01954588 15.15956519 8.76644417 0.03338936 13.77139071 6.36762026 0.01751628 12.38645030 8.76620413 0.02389619 5.45848713 6.36648699 0.01788931 8.23028909 1.56267614 0.02729997 6.84630410 3.96381028 0.02169634 5.45942712 1.56313884 0.02514893 4.07262416 3.96407077 0.01581265 12.38675065 7.16068373 2.31772389 11.00212653 4.75694902 2.31853067 9.61707303 7.16401757 2.31529220 13.77272481 4.75973346 2.30695300 11.00231669 9.56032511 2.32387051 4.07473152 2.35988795 2.31622217 8.23358157 9.56488047 2.31509900 12.39120108 2.35587499 2.32148908 8.23091997 4.76010668 2.31439332 6.84248048 7.16069275 2.31691100 5.45771145 4.75855017 2.30808807 15.15989121 7.15826462 2.31923171 9.61861963 2.35447153 2.32247802 13.77250226 9.55986357 2.32737946 6.84468609 2.35811762 2.32167385 16.54630753 9.55283217 2.33722590 5.45978837 3.15054239 4.57061325 4.06812531 5.55108498 4.55481978 2.68068312 3.15054854 4.56980298 12.38239878 5.54942113 4.56792532 6.84562261 0.75515084 4.58617198 11.00080090 7.95529535 4.58068892 4.07130290 0.75687163 4.58074325 13.77251042 7.96023034 4.57783307 9.61896286 5.55195382 4.56879922 8.23969210 3.15006212 4.57238806 6.84349494 5.55397561 4.56172699 11.00172387 3.14567076 4.58141639 8.22964634 7.96658819 4.56669234 1.29805508 0.75207163 4.58648575 5.45812702 7.94519837 4.59786964 9.61760664 0.75018166 4.59154697 6.85019105 3.93388286 6.84795312 5.45493947 1.54225723 6.88322450 4.04988854 3.93090639 6.83412098 8.22929964 1.54560259 6.88996204 5.45158088 6.33890428 6.86481660 15.15172548 8.75165636 6.89335217 13.75113550 6.35564907 6.84100466 12.38249460 8.75299799 6.88589034 2.67759948 1.54199971 6.88319661 12.37568645 3.94697859 6.87637858 10.99644657 1.54676592 6.89266508 9.61750578 3.94692933 6.88452779 9.61384934 8.75301729 6.87956941 8.24046944 6.35744849 6.84543544 6.84584379 8.75325204 6.88602515 10.99927065 6.35195075 6.87749129 8.41168858 3.46687768 9.62301515 8.18435475 5.28879760 8.85742423 5.52021279 4.88245713 9.61658963 4.72529872 6.20137830 9.59675322 7.71805342 5.41205310 9.74028841 4.75187721 5.31950552 9.18857990 8.57885741 3.26593942 10.57576955 6.33310129 4.45554662 11.42299977 7.77195153 4.61225992 11.17731137 -------------------------------------------------------------------------------------------------------- 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 : 9000 total energy-change (2. order) : 0.4225827E+04 (-0.2538964E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14340.209330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961973 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404382.98612255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90415180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00045918 eigenvalues EBANDS = 2472.44594550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.82668669 eV energy without entropy = 4225.82714587 energy(sigma->0) = 4225.82683975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330399E+04 (-0.3930089E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14340.209330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961973 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404382.98612255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90415180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00139608 eigenvalues EBANDS = -1857.95194101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.57213673 eV energy without entropy = -104.57074064 energy(sigma->0) = -104.57167136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3217326E+03 (-0.3014191E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14340.209330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961973 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404382.98612255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90415180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00596735 eigenvalues EBANDS = -2179.69186648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.30469876 eV energy without entropy = -426.31066611 energy(sigma->0) = -426.30668788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.8491019E+01 (-0.8382127E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14340.209330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961973 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404382.98612255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90415180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00940569 eigenvalues EBANDS = -2188.18632405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79571799 eV energy without entropy = -434.80512369 energy(sigma->0) = -434.79885322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.2913908E+00 (-0.2905865E+00) number of electron 674.0000010 magnetization 69.7806545 augmentation part 188.7022096 magnetization 54.6770047 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14340.209330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99070E+01 rms(broyden)= 0.99066E+01 rms(prec ) = 0.99753E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961973 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404382.98612255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90415180 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00946290 eigenvalues EBANDS = -2188.47777201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08710875 eV energy without entropy = -435.09657165 energy(sigma->0) = -435.09026305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.5735736E+02 (-0.1152058E+02) number of electron 674.0000010 magnetization 66.5614970 augmentation part 198.5495057 magnetization 47.9733938 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.173748 electrons x Angstroem Tr[quadrupol] -14330.732300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000883 eV added-field ion interaction 0.963998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67965E+01 rms(broyden)= 0.67963E+01 rms(prec ) = 0.70178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61544168 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403647.36229693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.48663251 PAW double counting = 52032.73573926 -50323.87747210 entropy T*S EENTRO = 0.00161665 eigenvalues EBANDS = -2786.28103944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.72975068 eV energy without entropy = -377.73136733 energy(sigma->0) = -377.73028956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10114 total energy-change (2. order) :-0.1533685E+03 (-0.1881873E+02) number of electron 674.0000010 magnetization 63.8166438 augmentation part 193.2744408 magnetization 51.6975265 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.459840 electrons x Angstroem Tr[quadrupol] -14351.052136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.177020 eV added-field ion interaction -43.004855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96072E+01 rms(broyden)= 0.96070E+01 rms(prec ) = 0.11247E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 1.3748 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.47045247 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404418.14548019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.56819331 PAW double counting = 56994.53384574 -55330.40032222 entropy T*S EENTRO = -0.01824610 eigenvalues EBANDS = -2066.05829999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -531.09822930 eV energy without entropy = -531.07998320 energy(sigma->0) = -531.09214726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.6840649E+02 (-0.8694138E+01) number of electron 674.0000010 magnetization 62.3735260 augmentation part 199.0684517 magnetization 49.0712729 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.509364 electrons x Angstroem Tr[quadrupol] -14345.776154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.184220 eV added-field ion interaction 73.818795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71407E+01 rms(broyden)= 0.71402E+01 rms(prec ) = 0.90065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7804 1.6354 0.4746 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.28690232 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403925.64179679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.43262200 PAW double counting = 59957.18089423 -58326.35586827 entropy T*S EENTRO = -0.00918388 eigenvalues EBANDS = -2577.53693675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.69173946 eV energy without entropy = -462.68255559 energy(sigma->0) = -462.68867817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.2560363E+02 (-0.4331263E+01) number of electron 674.0000010 magnetization 60.2328225 augmentation part 200.7192668 magnetization 49.7780145 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.879783 electrons x Angstroem Tr[quadrupol] -14333.545774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.103377 eV added-field ion interaction -49.689621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63181E+01 rms(broyden)= 0.63177E+01 rms(prec ) = 0.87987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7906 2.0066 0.7224 0.3033 0.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.85932931 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403701.73840058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.64202644 PAW double counting = 60915.28745239 -59294.78625983 entropy T*S EENTRO = 0.00532208 eigenvalues EBANDS = -2643.30920352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -437.08810602 eV energy without entropy = -437.09342810 energy(sigma->0) = -437.08988005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) : 0.3714497E+02 (-0.4508698E+01) number of electron 674.0000011 magnetization 58.0128707 augmentation part 201.1214914 magnetization 40.3664546 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.252589 electrons x Angstroem Tr[quadrupol] -14346.591010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045901 eV added-field ion interaction 40.585083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45961E+01 rms(broyden)= 0.45957E+01 rms(prec ) = 0.55505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7517 2.2426 0.7959 0.3468 0.2642 0.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.19150885 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403933.23381565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.76560944 PAW double counting = 61769.12939899 -60155.41231891 entropy T*S EENTRO = 0.00344636 eigenvalues EBANDS = -2458.33859392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.94313716 eV energy without entropy = -399.94658351 energy(sigma->0) = -399.94428594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9618 total energy-change (2. order) : 0.2182644E+02 (-0.8018049E+00) number of electron 674.0000010 magnetization 57.0120893 augmentation part 200.9334349 magnetization 41.7871844 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.280635 electrons x Angstroem Tr[quadrupol] -14346.130832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002304 eV added-field ion interaction 7.418213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28657E+01 rms(broyden)= 0.28656E+01 rms(prec ) = 0.32599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 1.9486 0.8152 0.8152 0.2826 0.2826 0.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06823632 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403998.54486674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.70036255 PAW double counting = 62374.97133793 -60764.75534660 entropy T*S EENTRO = 0.01264963 eigenvalues EBANDS = -2335.52069569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.11669494 eV energy without entropy = -378.12934456 energy(sigma->0) = -378.12091148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.3022619E+01 (-0.5521829E+00) number of electron 674.0000010 magnetization 55.9778969 augmentation part 201.0615326 magnetization 40.4695669 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.229491 electrons x Angstroem Tr[quadrupol] -14343.715627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001541 eV added-field ion interaction 4.012148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21972E+01 rms(broyden)= 0.21971E+01 rms(prec ) = 0.26173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6715 1.8827 0.8826 0.8826 0.4077 0.2667 0.2667 0.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66293480 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403951.45120229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.01993413 PAW double counting = 61738.89970261 -60119.61132571 entropy T*S EENTRO = -0.00662154 eigenvalues EBANDS = -2386.55912531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.09407563 eV energy without entropy = -375.08745409 energy(sigma->0) = -375.09186845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.5668551E-02 (-0.2512733E+00) number of electron 674.0000010 magnetization 54.6206310 augmentation part 200.8671573 magnetization 38.6107715 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.059327 electrons x Angstroem Tr[quadrupol] -14342.839742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 0.860185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14164E+01 rms(broyden)= 0.14163E+01 rms(prec ) = 0.15117E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6628 1.9772 0.9104 0.9104 0.6416 0.2755 0.2755 0.1116 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51240875 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403943.33701954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.77420430 PAW double counting = 61697.47381705 -60076.64087704 entropy T*S EENTRO = -0.00027605 eigenvalues EBANDS = -2390.82229223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08840708 eV energy without entropy = -375.08813103 energy(sigma->0) = -375.08831506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.2476406E+01 (-0.1160820E+00) number of electron 674.0000010 magnetization 53.0660983 augmentation part 200.8647373 magnetization 36.8264153 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.172825 electrons x Angstroem Tr[quadrupol] -14342.693428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000874 eV added-field ion interaction -2.505820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12049E+01 rms(broyden)= 0.12049E+01 rms(prec ) = 0.13425E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6378 2.0148 0.9527 0.9527 0.6219 0.1116 0.3010 0.3010 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.14563308 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403950.37179342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38356179 PAW double counting = 61874.26728039 -60254.76684027 entropy T*S EENTRO = -0.01390335 eigenvalues EBANDS = -2379.16037899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.56481309 eV energy without entropy = -377.55090974 energy(sigma->0) = -377.56017864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.4940723E+01 (-0.1180150E+00) number of electron 674.0000010 magnetization 50.6451454 augmentation part 200.7829336 magnetization 34.2862926 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.199047 electrons x Angstroem Tr[quadrupol] -14342.977519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001159 eV added-field ion interaction -2.886008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11678E+01 rms(broyden)= 0.11677E+01 rms(prec ) = 0.13591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6787 2.0407 1.0952 1.0952 0.5771 0.5771 0.5376 0.2745 0.2745 0.1116 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76516039 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403966.41460696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38202031 PAW double counting = 61926.83820968 -60307.25092562 entropy T*S EENTRO = 0.00121791 eigenvalues EBANDS = -2364.77823913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.50553574 eV energy without entropy = -382.50675365 energy(sigma->0) = -382.50594171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.5691476E+01 (-0.2575871E+00) number of electron 674.0000010 magnetization 47.5950832 augmentation part 200.4692303 magnetization 32.1692522 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.031856 electrons x Angstroem Tr[quadrupol] -14343.744300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.461891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10244E+01 rms(broyden)= 0.10244E+01 rms(prec ) = 0.10817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7381 2.1226 1.3905 1.3905 0.9839 0.5648 0.5648 0.2775 0.2775 0.1116 0.2335 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19040608 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403997.43501936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.02684823 PAW double counting = 61886.80619947 -60265.85955504 entropy T*S EENTRO = 0.00351474 eigenvalues EBANDS = -2339.88103401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.19701221 eV energy without entropy = -388.20052695 energy(sigma->0) = -388.19818379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11172 total energy-change (2. order) :-0.5311763E+01 (-0.1576866E+00) number of electron 674.0000010 magnetization 46.1141754 augmentation part 200.2532715 magnetization 31.3448992 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.105575 electrons x Angstroem Tr[quadrupol] -14344.385509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction 2.160735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86476E+00 rms(broyden)= 0.86474E+00 rms(prec ) = 0.91891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7226 2.1574 1.4267 1.4267 1.0229 0.5167 0.5167 0.5050 0.1116 0.2754 0.2754 0.2011 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.81273581 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404022.84208930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.65231614 PAW double counting = 61840.38986591 -60218.24030421 entropy T*S EENTRO = -0.00278911 eigenvalues EBANDS = -2320.23013823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.50877532 eV energy without entropy = -393.50598621 energy(sigma->0) = -393.50784562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.1189723E+01 (-0.3437531E-01) number of electron 674.0000010 magnetization 43.4228603 augmentation part 200.2081248 magnetization 28.9350030 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.079307 electrons x Angstroem Tr[quadrupol] -14344.330883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 1.859743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75376E+00 rms(broyden)= 0.75376E+00 rms(prec ) = 0.78509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7287 2.0200 1.8620 1.0950 1.0950 0.7123 0.7123 0.5938 0.1116 0.2757 0.2757 0.2939 0.2265 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51188621 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404024.06068756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.07126084 PAW double counting = 61803.03500850 -60180.33780911 entropy T*S EENTRO = -0.00200561 eigenvalues EBANDS = -2319.86777923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.69849828 eV energy without entropy = -394.69649267 energy(sigma->0) = -394.69782974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.2927218E+01 (-0.7354897E-01) number of electron 674.0000010 magnetization 41.4091117 augmentation part 200.1922013 magnetization 27.7300235 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.033053 electrons x Angstroem Tr[quadrupol] -14344.126164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 0.577860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66855E+00 rms(broyden)= 0.66854E+00 rms(prec ) = 0.71142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 2.1817 2.1817 0.9604 0.9604 0.8388 0.8388 0.5425 0.4112 0.1116 0.2774 0.2774 0.2537 0.2015 0.2223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23015494 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404020.74177042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.30227877 PAW double counting = 61703.90810137 -60079.93566240 entropy T*S EENTRO = -0.00418885 eigenvalues EBANDS = -2324.33625719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.62571611 eV energy without entropy = -397.62152726 energy(sigma->0) = -397.62431983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.2113413E+01 (-0.4294183E-01) number of electron 674.0000010 magnetization 40.8527870 augmentation part 200.1787831 magnetization 27.9413101 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.013514 electrons x Angstroem Tr[quadrupol] -14344.154578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.558826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60972E+00 rms(broyden)= 0.60971E+00 rms(prec ) = 0.64631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6994 2.1859 2.1859 0.9668 0.9668 0.8623 0.8623 0.4749 0.4502 0.2792 0.2792 0.1116 0.2534 0.2300 0.2061 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21114745 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404019.76020841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.83050118 PAW double counting = 61643.75836914 -60019.01357427 entropy T*S EENTRO = -0.01487152 eigenvalues EBANDS = -2326.70211994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.73912869 eV energy without entropy = -399.72425717 energy(sigma->0) = -399.73417152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.4707859E+00 (-0.5695180E-02) number of electron 674.0000010 magnetization 38.6028709 augmentation part 200.1730016 magnetization 25.9516010 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.011901 electrons x Angstroem Tr[quadrupol] -14344.198421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.598668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59035E+00 rms(broyden)= 0.59035E+00 rms(prec ) = 0.61928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 2.2549 2.2549 1.1057 1.1057 0.9874 0.9874 0.5469 0.5469 0.5775 0.1116 0.2763 0.2763 0.3224 0.2441 0.2009 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25099061 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404019.98527909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44931198 PAW double counting = 61640.21469272 -60015.43566063 entropy T*S EENTRO = -0.01843346 eigenvalues EBANDS = -2326.63716441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.20991461 eV energy without entropy = -400.19148115 energy(sigma->0) = -400.20377013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12010 total energy-change (2. order) :-0.1721476E+01 (-0.3632904E-01) number of electron 674.0000010 magnetization 33.7981408 augmentation part 200.1545268 magnetization 22.1513809 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.020874 electrons x Angstroem Tr[quadrupol] -14344.543531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.174594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55969E+00 rms(broyden)= 0.55968E+00 rms(prec ) = 0.57777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8164 3.2374 2.0530 1.4317 1.4317 0.9517 0.9517 0.6687 0.5978 0.5978 0.1116 0.3714 0.2767 0.2767 0.2693 0.2382 0.2003 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82690870 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404023.18434271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.07476956 PAW double counting = 61646.99704454 -60022.41925848 entropy T*S EENTRO = -0.02265395 eigenvalues EBANDS = -2324.15548556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.93139020 eV energy without entropy = -401.90873625 energy(sigma->0) = -401.92383889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13972 total energy-change (2. order) :-0.3330994E+01 (-0.1295993E+00) number of electron 674.0000010 magnetization 28.1097692 augmentation part 200.1078634 magnetization 18.2561194 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.028921 electrons x Angstroem Tr[quadrupol] -14344.887311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.454812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50177E+00 rms(broyden)= 0.50175E+00 rms(prec ) = 0.52389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8988 4.7792 2.0987 1.5165 1.5165 0.9106 0.9106 0.7500 0.6465 0.6465 0.5007 0.1116 0.2764 0.2764 0.3298 0.2620 0.2352 0.2009 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10711450 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404023.66900020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.42096824 PAW double counting = 61624.06622707 -59999.65986152 entropy T*S EENTRO = -0.01222991 eigenvalues EBANDS = -2324.46722990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.26238404 eV energy without entropy = -405.25015413 energy(sigma->0) = -405.25830740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14458 total energy-change (2. order) :-0.3869246E+01 (-0.1540818E+00) number of electron 674.0000010 magnetization 23.6624353 augmentation part 200.0234022 magnetization 15.9856906 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.011828 electrons x Angstroem Tr[quadrupol] -14344.933555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.489093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60105E+00 rms(broyden)= 0.60103E+00 rms(prec ) = 0.65274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 6.5768 2.0955 1.5899 1.5899 0.9415 0.9415 0.7074 0.6617 0.6617 0.4759 0.4323 0.1116 0.2767 0.2767 0.2976 0.2463 0.2191 0.2005 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14141589 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404011.65838309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.28690393 PAW double counting = 61545.36705937 -59920.83236832 entropy T*S EENTRO = -0.02354099 eigenvalues EBANDS = -2336.36434412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13162965 eV energy without entropy = -409.10808866 energy(sigma->0) = -409.12378265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13553 total energy-change (2. order) :-0.1946018E+01 (-0.7343764E-01) number of electron 674.0000010 magnetization 21.4247767 augmentation part 200.0101523 magnetization 15.6884018 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.006519 electrons x Angstroem Tr[quadrupol] -14344.883929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.250136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58214E+00 rms(broyden)= 0.58213E+00 rms(prec ) = 0.62736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 7.2051 2.0824 1.6205 1.6205 0.9772 0.9772 0.6815 0.6815 0.6435 0.4531 0.4531 0.1116 0.2771 0.2771 0.3139 0.2526 0.2253 0.2004 0.2061 0.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40219033 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403996.99315660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51356934 PAW double counting = 61493.87589862 -59869.52829943 entropy T*S EENTRO = -0.02954091 eigenvalues EBANDS = -2350.26993619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07764716 eV energy without entropy = -411.04810625 energy(sigma->0) = -411.06780019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11421 total energy-change (2. order) :-0.9132523E+00 (-0.1480387E-01) number of electron 674.0000010 magnetization 22.1324936 augmentation part 200.0071008 magnetization 17.5593209 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.012968 electrons x Angstroem Tr[quadrupol] -14344.850721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.458877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57691E+00 rms(broyden)= 0.57690E+00 rms(prec ) = 0.61333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 7.0829 2.0984 1.5779 1.5779 0.9401 0.9401 0.4090 0.6479 0.6479 0.6803 0.5415 0.5415 0.1116 0.2767 0.2767 0.3180 0.2569 0.2333 0.2007 0.2097 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19344539 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403988.17024976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56553400 PAW double counting = 61479.54112341 -59855.47976946 entropy T*S EENTRO = -0.02536218 eigenvalues EBANDS = -2358.56724858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99089949 eV energy without entropy = -411.96553731 energy(sigma->0) = -411.98244543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.1305514E+00 (-0.1686630E-02) number of electron 674.0000010 magnetization 24.6913015 augmentation part 200.0125052 magnetization 19.6707838 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.009274 electrons x Angstroem Tr[quadrupol] -14344.879685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.328156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55569E+00 rms(broyden)= 0.55569E+00 rms(prec ) = 0.58953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 6.9487 2.0975 1.5417 1.5309 1.5309 0.9246 0.9246 0.7177 0.6122 0.6122 0.6404 0.6404 0.1116 0.3639 0.2765 0.2765 0.3123 0.2552 0.2363 0.2008 0.2103 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32416813 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403991.47623017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45230523 PAW double counting = 61482.01682001 -59857.83278965 entropy T*S EENTRO = -0.02876510 eigenvalues EBANDS = -2355.52858698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12145085 eV energy without entropy = -412.09268575 energy(sigma->0) = -412.11186248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) : 0.3515252E+00 (-0.7649637E-02) number of electron 674.0000010 magnetization 27.2667502 augmentation part 200.0131720 magnetization 20.6823029 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.002690 electrons x Angstroem Tr[quadrupol] -14345.030576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.087153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49849E+00 rms(broyden)= 0.49849E+00 rms(prec ) = 0.52277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0045 6.7735 3.1044 2.0741 1.5063 1.5063 0.9656 0.9656 0.6704 0.6704 0.6807 0.6807 0.6593 0.4634 0.1116 0.2765 0.2765 0.3401 0.2970 0.2555 0.2351 0.2008 0.2101 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73948012 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404001.03740649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91344548 PAW double counting = 61501.79276520 -59877.53867072 entropy T*S EENTRO = -0.02694549 eigenvalues EBANDS = -2346.56422142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76992564 eV energy without entropy = -411.74298015 energy(sigma->0) = -411.76094381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) : 0.9613191E-02 (-0.5488789E-02) number of electron 674.0000010 magnetization 32.2379923 augmentation part 200.0197894 magnetization 24.3075638 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.004158 electrons x Angstroem Tr[quadrupol] -14345.115948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.134728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49305E+00 rms(broyden)= 0.49304E+00 rms(prec ) = 0.51675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 6.5725 5.2724 2.0349 1.4910 1.4910 1.0622 1.0622 0.7514 0.7514 0.6635 0.6635 0.5853 0.5595 0.1116 0.3615 0.2766 0.2766 0.3078 0.2558 0.2356 0.2104 0.2010 0.2010 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78705447 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404005.57072208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08123784 PAW double counting = 61530.41723108 -59906.47030424 entropy T*S EENTRO = -0.01635412 eigenvalues EBANDS = -2341.94008308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76031245 eV energy without entropy = -411.74395832 energy(sigma->0) = -411.75486107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12888 total energy-change (2. order) : 0.2941850E+00 (-0.1370509E-01) number of electron 674.0000010 magnetization 31.5234251 augmentation part 200.0253620 magnetization 21.8948479 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.003017 electrons x Angstroem Tr[quadrupol] -14345.236620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.088745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59529E+00 rms(broyden)= 0.59529E+00 rms(prec ) = 0.61077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 6.7212 4.5442 2.0389 1.4844 1.4844 1.0584 1.0584 0.7559 0.7559 0.6687 0.6687 0.5939 0.5656 0.1764 0.1116 0.3594 0.2765 0.2765 0.3071 0.2556 0.2357 0.2103 0.1787 0.2006 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74107202 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404010.05756727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73496781 PAW double counting = 61588.81536624 -59965.66682113 entropy T*S EENTRO = -0.00913871 eigenvalues EBANDS = -2336.97563410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46612746 eV energy without entropy = -411.45698875 energy(sigma->0) = -411.46308122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) :-0.1483742E+00 (-0.5651663E-03) number of electron 674.0000010 magnetization 20.5998460 augmentation part 200.0240241 magnetization 11.1566758 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.004996 electrons x Angstroem Tr[quadrupol] -14345.208950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.146979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57508E+00 rms(broyden)= 0.57508E+00 rms(prec ) = 0.59099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 8.2575 2.0347 2.0347 2.0333 1.5199 1.5199 1.1181 1.1181 0.8138 0.8138 0.6599 0.6599 0.5845 0.5845 0.1116 0.3766 0.2765 0.2765 0.3208 0.2906 0.2543 0.2357 0.2102 0.2008 0.1787 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79930567 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -404008.63740248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54414277 PAW double counting = 61580.85575041 -59957.62490121 entropy T*S EENTRO = -0.00884371 eigenvalues EBANDS = -2338.49418078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61450165 eV energy without entropy = -411.60565794 energy(sigma->0) = -411.61155375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16236 total energy-change (2. order) :-0.1168172E+01 (-0.6365419E-01) number of electron 674.0000010 magnetization 10.2016785 augmentation part 200.0406268 magnetization 5.1841364 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033847 electrons x Angstroem Tr[quadrupol] -14344.457724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.096692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53157E+00 rms(broyden)= 0.53153E+00 rms(prec ) = 0.53786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 13.5691 2.3349 2.3349 2.1041 1.5414 1.5414 1.2400 1.2400 0.7828 0.7828 0.6691 0.6691 0.6184 0.6184 0.5231 0.1116 0.3560 0.2765 0.2765 0.3110 0.2650 0.2573 0.2352 0.2101 0.2008 0.1786 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74898530 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403965.95310336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87498522 PAW double counting = 61473.64827134 -59850.38159351 entropy T*S EENTRO = -0.03101937 eigenvalues EBANDS = -2381.64082741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.78267411 eV energy without entropy = -412.75165475 energy(sigma->0) = -412.77233433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16287 total energy-change (2. order) :-0.1114799E+00 (-0.4116578E-01) number of electron 674.0000010 magnetization 4.9260758 augmentation part 200.0855031 magnetization 3.4955792 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.077737 electrons x Angstroem Tr[quadrupol] -14343.448876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 1.591006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44700E+00 rms(broyden)= 0.44697E+00 rms(prec ) = 0.45536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 16.0528 2.2956 2.2956 2.1361 1.5851 1.5851 1.2162 1.2162 0.7474 0.7474 0.6448 0.6448 0.6561 0.6561 0.5333 0.1116 0.3534 0.2765 0.2765 0.3137 0.2707 0.2707 0.2343 0.2343 0.2008 0.2104 0.1788 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24315628 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403920.09777813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45911071 PAW double counting = 61385.03851274 -59762.04116289 entropy T*S EENTRO = 0.01537481 eigenvalues EBANDS = -2427.46299518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.89415398 eV energy without entropy = -412.90952879 energy(sigma->0) = -412.89927892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14384 total energy-change (2. order) :-0.1061339E+01 (-0.1058900E-01) number of electron 674.0000010 magnetization 5.0514537 augmentation part 200.1177340 magnetization 4.2715691 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.091841 electrons x Angstroem Tr[quadrupol] -14343.014332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 1.331619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29975E+00 rms(broyden)= 0.29975E+00 rms(prec ) = 0.30754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 15.9213 2.2968 2.2968 2.1285 1.5904 1.5904 1.2120 1.2120 0.7395 0.7395 0.6341 0.6341 0.6564 0.6564 0.5313 0.1116 0.3502 0.2765 0.2765 0.3117 0.2617 0.2617 0.2341 0.2099 0.2008 0.1785 0.1897 0.2018 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98369969 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403898.82622856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29395460 PAW double counting = 61348.61621098 -59725.62647601 entropy T*S EENTRO = 0.00655161 eigenvalues EBANDS = -2448.35483275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95549275 eV energy without entropy = -413.96204436 energy(sigma->0) = -413.95767662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.1093732E+00 (-0.3675206E-03) number of electron 674.0000010 magnetization 6.0651832 augmentation part 200.1176906 magnetization 5.2880706 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.090725 electrons x Angstroem Tr[quadrupol] -14342.977588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 1.044745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27519E+00 rms(broyden)= 0.27519E+00 rms(prec ) = 0.28119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 15.7678 2.3546 2.3546 2.0704 1.5998 1.5998 1.2297 1.2297 0.7089 0.7089 0.5998 0.5998 0.6371 0.6371 0.6592 0.6592 0.5250 0.1116 0.3558 0.2765 0.2765 0.3094 0.2667 0.2574 0.2351 0.2099 0.2008 0.2036 0.1787 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69683154 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403897.54514569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17608697 PAW double counting = 61357.36376406 -59734.42105521 entropy T*S EENTRO = 0.00631830 eigenvalues EBANDS = -2449.29329356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06486592 eV energy without entropy = -414.07118422 energy(sigma->0) = -414.06697202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) :-0.2220442E+00 (-0.9654546E-03) number of electron 674.0000010 magnetization 4.3236261 augmentation part 200.1220820 magnetization 3.4339565 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.090193 electrons x Angstroem Tr[quadrupol] -14342.880448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 0.769519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26488E+00 rms(broyden)= 0.26488E+00 rms(prec ) = 0.27307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 18.9410 2.3300 2.3300 1.8736 1.8736 1.7508 1.3124 1.3124 0.9567 0.9567 0.6837 0.6837 0.6610 0.6610 0.6471 0.6471 0.5400 0.1116 0.3654 0.2765 0.2765 0.3260 0.3045 0.2593 0.2508 0.2356 0.2102 0.2008 0.1875 0.1787 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42160799 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403894.93321040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91480225 PAW double counting = 61390.78227734 -59768.12777396 entropy T*S EENTRO = 0.00943683 eigenvalues EBANDS = -2451.30567781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28691007 eV energy without entropy = -414.29634690 energy(sigma->0) = -414.29005568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14243 total energy-change (2. order) :-0.6461946E+00 (-0.4863849E-02) number of electron 674.0000010 magnetization 1.9152040 augmentation part 200.1862532 magnetization 1.3770510 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.122032 electrons x Angstroem Tr[quadrupol] -14342.350140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction 5.774433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15459E+00 rms(broyden)= 0.15459E+00 rms(prec ) = 0.16127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 21.2569 2.1042 2.1042 2.1497 2.1497 1.6100 1.4125 1.4125 1.0057 1.0057 0.7361 0.7361 0.6524 0.6524 0.6341 0.6341 0.6248 0.4769 0.1116 0.3595 0.2765 0.2765 0.3110 0.2873 0.2527 0.2527 0.2354 0.2102 0.2008 0.1877 0.1787 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.42632466 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403864.83054253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96474872 PAW double counting = 61452.17593137 -59830.59216546 entropy T*S EENTRO = 0.00326563 eigenvalues EBANDS = -2485.03229468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93310462 eV energy without entropy = -414.93637025 energy(sigma->0) = -414.93419316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13431 total energy-change (2. order) :-0.5245739E+00 (-0.3052274E-02) number of electron 674.0000010 magnetization 1.1555814 augmentation part 200.2173484 magnetization 1.0823601 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.132851 electrons x Angstroem Tr[quadrupol] -14341.598294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000516 eV added-field ion interaction 3.115353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10732E+00 rms(broyden)= 0.10731E+00 rms(prec ) = 0.11316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 21.7543 2.2489 2.2489 2.0638 2.0638 1.6256 1.4547 1.4547 1.0564 1.0564 0.7924 0.7924 0.6563 0.6563 0.6938 0.6198 0.6198 0.4627 0.1116 0.2765 0.2765 0.3474 0.3474 0.3148 0.2819 0.2574 0.2485 0.2357 0.2102 0.2008 0.1876 0.1787 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76716425 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403843.34407610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30187464 PAW double counting = 61453.77747620 -59832.45475501 entropy T*S EENTRO = -0.00134443 eigenvalues EBANDS = -2503.45564575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45767853 eV energy without entropy = -415.45633410 energy(sigma->0) = -415.45723039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12174 total energy-change (2. order) :-0.5020333E+00 (-0.1823713E-02) number of electron 674.0000010 magnetization 1.2327383 augmentation part 200.2201801 magnetization 1.2996006 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.166174 electrons x Angstroem Tr[quadrupol] -14341.380608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction 8.358991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82336E-01 rms(broyden)= 0.82334E-01 rms(prec ) = 0.90298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 21.8189 2.3700 2.3700 2.0327 2.0327 1.5192 1.5192 1.5441 1.1261 1.1261 0.8438 0.8438 0.6608 0.6608 0.7179 0.6131 0.6131 0.5431 0.5431 0.1116 0.3672 0.2765 0.2765 0.3354 0.3052 0.2715 0.2538 0.2355 0.2476 0.2102 0.2008 0.1787 0.1877 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.01051015 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403828.06628479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75758423 PAW double counting = 61457.28592099 -59835.96337757 entropy T*S EENTRO = -0.00113064 eigenvalues EBANDS = -2523.93456190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95971184 eV energy without entropy = -415.95858120 energy(sigma->0) = -415.95933496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11874 total energy-change (2. order) :-0.2881592E+00 (-0.1552961E-02) number of electron 674.0000010 magnetization 1.3137728 augmentation part 200.2170282 magnetization 1.3478006 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.182485 electrons x Angstroem Tr[quadrupol] -14341.109963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000974 eV added-field ion interaction 11.357378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90596E-01 rms(broyden)= 0.90595E-01 rms(prec ) = 0.10266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 22.0486 2.5679 2.5679 2.0200 2.0200 1.4221 1.4221 1.3590 1.3590 1.0904 0.8966 0.8966 0.6945 0.6945 0.7508 0.6539 0.6539 0.5585 0.5585 0.1116 0.3573 0.3573 0.2765 0.2765 0.3091 0.2793 0.2538 0.2485 0.2354 0.2008 0.2102 0.2215 0.1876 0.1787 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.00873071 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403816.78821386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46412988 PAW double counting = 61465.14161580 -59843.77902057 entropy T*S EENTRO = -0.00142296 eigenvalues EBANDS = -2538.24531772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24787103 eV energy without entropy = -416.24644807 energy(sigma->0) = -416.24739671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) : 0.9167744E-02 (-0.1643518E-02) number of electron 674.0000010 magnetization 1.1500908 augmentation part 200.2173160 magnetization 1.1501668 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.187371 electrons x Angstroem Tr[quadrupol] -14340.642919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001027 eV added-field ion interaction 12.220536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82515E-01 rms(broyden)= 0.82514E-01 rms(prec ) = 0.88458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 22.3944 2.5804 2.5804 2.0205 2.0205 1.6845 1.6845 1.3482 1.3482 0.9405 0.9405 0.8983 0.7348 0.7348 0.6499 0.6499 0.6973 0.5540 0.5540 0.4693 0.1116 0.3743 0.2765 0.2765 0.3260 0.3047 0.2735 0.2550 0.2476 0.2355 0.2102 0.2008 0.1877 0.1787 0.1681 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.87183600 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403802.32731104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44682448 PAW double counting = 61476.27846031 -59854.91352810 entropy T*S EENTRO = -0.00150338 eigenvalues EBANDS = -2553.54510924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23870329 eV energy without entropy = -416.23719991 energy(sigma->0) = -416.23820216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) : 0.1886220E-01 (-0.8258071E-03) number of electron 674.0000010 magnetization 0.8874615 augmentation part 200.2188894 magnetization 0.8948047 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.186245 electrons x Angstroem Tr[quadrupol] -14340.242930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001015 eV added-field ion interaction 11.591397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67306E-01 rms(broyden)= 0.67305E-01 rms(prec ) = 0.69380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 22.7171 2.5142 2.4457 2.4457 2.0285 2.0285 1.5015 1.3535 1.3535 0.9880 0.9880 0.9567 0.7885 0.7885 0.6524 0.6524 0.6574 0.6050 0.6050 0.5072 0.1116 0.3834 0.3532 0.2765 0.2765 0.3136 0.2967 0.2696 0.2542 0.2355 0.2468 0.2102 0.2008 0.1877 0.1787 0.1682 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.24270932 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403791.46582497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44943179 PAW double counting = 61474.73833705 -59853.29980776 entropy T*S EENTRO = -0.00145918 eigenvalues EBANDS = -2563.83485500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21984108 eV energy without entropy = -416.21838191 energy(sigma->0) = -416.21935469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.1170661E+00 (-0.6748888E-03) number of electron 674.0000010 magnetization 0.7284936 augmentation part 200.2190380 magnetization 0.7490165 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.183826 electrons x Angstroem Tr[quadrupol] -14339.905208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000989 eV added-field ion interaction 10.892342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56587E-01 rms(broyden)= 0.56587E-01 rms(prec ) = 0.60033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 22.8840 2.9892 2.5606 2.5606 2.0439 2.0439 1.4173 1.4173 1.4443 1.0594 1.0594 0.8338 0.8338 0.8428 0.6658 0.6658 0.6406 0.6406 0.5960 0.5960 0.4894 0.1116 0.3687 0.2765 0.2765 0.3417 0.3096 0.2857 0.2625 0.2536 0.2355 0.2466 0.2102 0.2008 0.1877 0.1787 0.1682 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.54368044 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403782.10473425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33323392 PAW double counting = 61461.56637016 -59839.94521673 entropy T*S EENTRO = -0.00098016 eigenvalues EBANDS = -2572.68088824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33690718 eV energy without entropy = -416.33592702 energy(sigma->0) = -416.33658046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12067 total energy-change (2. order) :-0.1176473E+00 (-0.1064901E-02) number of electron 674.0000010 magnetization 0.6048717 augmentation part 200.2170923 magnetization 0.6114208 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.177497 electrons x Angstroem Tr[quadrupol] -14339.497044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000922 eV added-field ion interaction 10.517343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52968E-01 rms(broyden)= 0.52967E-01 rms(prec ) = 0.57594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 22.9553 4.3902 2.0463 2.0463 2.2677 2.2677 1.6961 1.4582 1.4582 1.1884 1.1884 0.8628 0.8628 0.7136 0.7136 0.6918 0.6918 0.6886 0.6333 0.6333 0.4992 0.1116 0.3921 0.3607 0.2765 0.2765 0.3223 0.3041 0.2762 0.2355 0.2534 0.2534 0.2466 0.2102 0.2008 0.1877 0.1787 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.16874794 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403770.35073944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21411576 PAW double counting = 61453.84264317 -59832.05160850 entropy T*S EENTRO = -0.00028294 eigenvalues EBANDS = -2584.22905819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45455452 eV energy without entropy = -416.45427158 energy(sigma->0) = -416.45446021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12300 total energy-change (2. order) :-0.1025164E+00 (-0.1139253E-02) number of electron 674.0000010 magnetization 0.4981931 augmentation part 200.2153542 magnetization 0.4818520 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.161844 electrons x Angstroem Tr[quadrupol] -14338.927691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000766 eV added-field ion interaction 8.624098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41005E-01 rms(broyden)= 0.41004E-01 rms(prec ) = 0.46550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 23.0616 5.6992 2.3382 2.3382 2.0334 2.0334 2.0099 1.3695 1.3695 1.2116 1.2116 0.9367 0.9367 0.7973 0.7973 0.7266 0.6663 0.6663 0.6234 0.6234 0.5057 0.5057 0.1116 0.3679 0.3568 0.2765 0.2765 0.3109 0.3012 0.2758 0.2008 0.2102 0.2355 0.2551 0.2474 0.2474 0.1877 0.1787 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.27565838 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403755.64794780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08530060 PAW double counting = 61457.43616678 -59835.57811746 entropy T*S EENTRO = -0.00048117 eigenvalues EBANDS = -2597.07927798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55707096 eV energy without entropy = -416.55658980 energy(sigma->0) = -416.55691058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.1146258E+00 (-0.4214066E-03) number of electron 674.0000010 magnetization 0.3465639 augmentation part 200.2141560 magnetization 0.3136790 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.151572 electrons x Angstroem Tr[quadrupol] -14338.693214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000672 eV added-field ion interaction 7.624506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31825E-01 rms(broyden)= 0.31824E-01 rms(prec ) = 0.36998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 23.2048 6.5965 2.4984 2.4984 2.0308 2.0308 2.0690 1.3743 1.3743 1.1867 1.1867 0.9715 0.9715 0.8098 0.8098 0.7435 0.6666 0.6666 0.6223 0.6223 0.5150 0.5150 0.1116 0.3961 0.3854 0.3504 0.2765 0.2765 0.3119 0.3008 0.2740 0.2543 0.2355 0.2488 0.2452 0.2102 0.2008 0.1877 0.1787 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.27616088 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403749.21068807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94771497 PAW double counting = 61458.63661802 -59836.77669242 entropy T*S EENTRO = -0.00055875 eigenvalues EBANDS = -2602.49587904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67169673 eV energy without entropy = -416.67113797 energy(sigma->0) = -416.67151048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.7533080E-01 (-0.1743189E-03) number of electron 674.0000010 magnetization 0.1437530 augmentation part 200.2149380 magnetization 0.1168470 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.142532 electrons x Angstroem Tr[quadrupol] -14338.589203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000594 eV added-field ion interaction 6.744502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23298E-01 rms(broyden)= 0.23297E-01 rms(prec ) = 0.27134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 23.2683 8.1351 2.6195 2.6195 2.0317 2.0317 2.0465 1.3939 1.3939 1.4013 1.4013 0.9954 0.9954 0.8208 0.8208 0.6723 0.6723 0.7185 0.7185 0.6620 0.6453 0.6453 0.4861 0.1116 0.3925 0.3612 0.2765 0.2765 0.3269 0.3060 0.2947 0.2717 0.2008 0.2102 0.2355 0.2549 0.2474 0.2457 0.1877 0.1787 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.39623478 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403746.67641645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85623448 PAW double counting = 61459.81799391 -59837.98805197 entropy T*S EENTRO = -0.00080295 eigenvalues EBANDS = -2604.10384702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74702753 eV energy without entropy = -416.74622458 energy(sigma->0) = -416.74675988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11191 total energy-change (2. order) :-0.1008419E+00 (-0.1669625E-03) number of electron 674.0000010 magnetization 0.0022849 augmentation part 200.2153396 magnetization -0.0067950 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.128215 electrons x Angstroem Tr[quadrupol] -14338.523738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction 5.684464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16211E-01 rms(broyden)= 0.16210E-01 rms(prec ) = 0.19448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 23.3558 9.8097 2.6604 2.6604 2.0315 2.0315 1.9291 1.9291 1.3964 1.3964 1.3553 1.0076 1.0076 0.8275 0.8275 0.7869 0.7869 0.6690 0.6690 0.6352 0.6352 0.6241 0.4945 0.4945 0.1116 0.3792 0.3623 0.2765 0.2765 0.3235 0.3048 0.2947 0.2715 0.2008 0.2102 0.2355 0.2546 0.2480 0.2452 0.1877 0.1787 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.33631032 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403745.99960314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75390694 PAW double counting = 61463.14820608 -59841.36459772 entropy T*S EENTRO = -0.00098230 eigenvalues EBANDS = -2603.67273725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84786939 eV energy without entropy = -416.84688709 energy(sigma->0) = -416.84754195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10870 total energy-change (2. order) :-0.6800945E-01 (-0.8143343E-04) number of electron 674.0000010 magnetization -0.0513580 augmentation part 200.2171300 magnetization -0.0424151 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.118810 electrons x Angstroem Tr[quadrupol] -14338.480636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction 4.912996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96636E-02 rms(broyden)= 0.96631E-02 rms(prec ) = 0.10890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 23.3897 10.7500 2.6399 2.6399 2.0320 2.0320 2.0720 2.0720 1.3977 1.3977 1.2451 1.0090 1.0090 0.8751 0.8751 0.8191 0.8191 0.6689 0.6689 0.6402 0.6402 0.6290 0.6290 0.5003 0.1116 0.3917 0.3632 0.2765 0.2765 0.3389 0.3201 0.3052 0.2917 0.2709 0.2548 0.2355 0.2479 0.2451 0.2102 0.2008 0.1877 0.1787 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.56491015 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403745.57329179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68900175 PAW double counting = 61463.80521851 -59842.03573431 entropy T*S EENTRO = -0.00098425 eigenvalues EBANDS = -2603.31662658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91587884 eV energy without entropy = -416.91489459 energy(sigma->0) = -416.91555075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10401 total energy-change (2. order) :-0.1475514E-01 (-0.2615690E-04) number of electron 674.0000010 magnetization -0.0484776 augmentation part 200.2186429 magnetization -0.0304565 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.113223 electrons x Angstroem Tr[quadrupol] -14338.471450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction 4.344160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85224E-02 rms(broyden)= 0.85222E-02 rms(prec ) = 0.89583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 23.5393 10.9078 2.6500 1.7943 1.7943 1.9405 1.6543 1.6543 1.2836 1.2836 1.0172 1.0172 0.7890 0.7890 0.8778 0.6252 0.6252 0.5246 0.5246 0.5694 0.4457 0.3927 0.3616 0.1662 0.1680 0.1784 0.1870 0.1984 0.1984 0.3309 0.3084 0.3084 0.2096 0.2969 0.2865 0.2704 0.2394 0.2474 0.2474 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.99611206 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403745.83926317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67749403 PAW double counting = 61463.04730019 -59841.28261844 entropy T*S EENTRO = -0.00086082 eigenvalues EBANDS = -2602.48042552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93063397 eV energy without entropy = -416.92977316 energy(sigma->0) = -416.93034704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9592 total energy-change (2. order) :-0.1035686E-02 (-0.9867002E-05) number of electron 674.0000010 magnetization -0.0127821 augmentation part 200.2194895 magnetization 0.0066729 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.109510 electrons x Angstroem Tr[quadrupol] -14338.494408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 4.201708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65415E-02 rms(broyden)= 0.65412E-02 rms(prec ) = 0.70004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 23.3625 11.2959 2.5924 2.3823 1.7865 1.7865 1.7210 1.7210 1.3149 1.3149 1.2855 0.9060 0.9060 0.7889 0.7889 0.6273 0.5893 0.5893 0.5224 0.5224 0.4823 0.4257 0.3848 0.3616 0.1664 0.1680 0.1785 0.1871 0.2015 0.2015 0.3086 0.3086 0.3193 0.2092 0.3008 0.2671 0.2763 0.2400 0.2517 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85368397 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403746.66734287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67854568 PAW double counting = 61463.48421719 -59841.74105838 entropy T*S EENTRO = -0.00088343 eigenvalues EBANDS = -2601.49045949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93166966 eV energy without entropy = -416.93078623 energy(sigma->0) = -416.93137518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9206 total energy-change (2. order) :-0.3195393E-02 (-0.8810029E-05) number of electron 674.0000010 magnetization 0.0163325 augmentation part 200.2186983 magnetization 0.0266954 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.103961 electrons x Angstroem Tr[quadrupol] -14338.507257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 3.678601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45995E-02 rms(broyden)= 0.45992E-02 rms(prec ) = 0.56453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 23.2296 11.6633 2.7279 1.7949 1.7949 2.2692 1.7910 1.7910 1.4356 1.4356 0.9857 0.9857 1.0414 0.8275 0.8275 0.7004 0.6180 0.6180 0.5232 0.5232 0.5813 0.4857 0.3951 0.3606 0.3456 0.1663 0.1680 0.1786 0.1871 0.2008 0.2008 0.2092 0.3211 0.3063 0.3063 0.2978 0.2710 0.2409 0.2570 0.2470 0.2470 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33061227 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403747.84437914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68134072 PAW double counting = 61463.44281759 -59841.70934096 entropy T*S EENTRO = -0.00093941 eigenvalues EBANDS = -2599.78660381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93486505 eV energy without entropy = -416.93392564 energy(sigma->0) = -416.93455192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8503 total energy-change (2. order) :-0.2296050E-02 (-0.5366590E-05) number of electron 674.0000010 magnetization 0.0170234 augmentation part 200.2174989 magnetization 0.0180035 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.100317 electrons x Angstroem Tr[quadrupol] -14338.530961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 3.549665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31500E-02 rms(broyden)= 0.31498E-02 rms(prec ) = 0.39774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 23.2229 11.8729 2.8027 1.7931 1.7931 2.1745 1.7654 1.7654 1.6570 1.2471 1.2471 1.0807 1.0807 0.8183 0.8183 0.8359 0.6261 0.6138 0.6138 0.5296 0.5296 0.5083 0.4185 0.3927 0.3613 0.1662 0.1680 0.1785 0.1866 0.1963 0.1963 0.2096 0.3284 0.3106 0.3038 0.3038 0.2976 0.2703 0.2405 0.2534 0.2473 0.2473 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20169775 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403748.90801087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68574436 PAW double counting = 61462.49053220 -59840.75494946 entropy T*S EENTRO = -0.00095657 eigenvalues EBANDS = -2598.60284619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93716110 eV energy without entropy = -416.93620453 energy(sigma->0) = -416.93684225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7925 total energy-change (2. order) :-0.1960526E-02 (-0.3576083E-05) number of electron 674.0000010 magnetization 0.0074652 augmentation part 200.2169161 magnetization 0.0060267 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.096504 electrons x Angstroem Tr[quadrupol] -14338.538123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction 3.126812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24064E-02 rms(broyden)= 0.24061E-02 rms(prec ) = 0.29447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 23.2603 11.9585 2.9554 2.7352 1.7987 1.7987 1.9214 1.7852 1.7852 1.3487 1.3487 1.0040 1.0040 0.8275 0.8275 0.7637 0.7637 0.5218 0.5218 0.6000 0.6000 0.5958 0.4805 0.3918 0.3700 0.3624 0.1662 0.1680 0.1785 0.1869 0.1980 0.1980 0.2094 0.3205 0.3073 0.3073 0.2994 0.2905 0.2705 0.2409 0.2457 0.2478 0.2481 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77886639 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403749.82445330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68872674 PAW double counting = 61461.37668718 -59839.64018331 entropy T*S EENTRO = -0.00096080 eigenvalues EBANDS = -2597.26943221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93912163 eV energy without entropy = -416.93816083 energy(sigma->0) = -416.93880136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7111 total energy-change (2. order) :-0.1225952E-02 (-0.1757252E-05) number of electron 674.0000010 magnetization 0.0042717 augmentation part 200.2168618 magnetization 0.0046573 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.093583 electrons x Angstroem Tr[quadrupol] -14338.539541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 2.752961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20638E-02 rms(broyden)= 0.20635E-02 rms(prec ) = 0.25379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 15.6661 11.9863 2.5180 2.5180 1.5979 1.5979 1.8947 1.6755 1.6755 0.9326 0.9326 1.0774 0.7626 0.7626 0.8153 0.7208 0.5582 0.5582 0.4803 0.4803 0.4562 0.3952 0.3952 0.1553 0.1673 0.1686 0.1787 0.1881 0.3506 0.3281 0.2119 0.3078 0.2342 0.2934 0.2824 0.2749 0.2635 0.2471 0.2471 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.40503236 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403750.48851369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68986048 PAW double counting = 61460.75543686 -59839.02107535 entropy T*S EENTRO = -0.00096642 eigenvalues EBANDS = -2596.23174950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94034758 eV energy without entropy = -416.93938117 energy(sigma->0) = -416.94002544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6717 total energy-change (2. order) :-0.7087104E-03 (-0.1155649E-05) number of electron 674.0000010 magnetization -0.0031997 augmentation part 200.2164640 magnetization -0.0018275 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.091408 electrons x Angstroem Tr[quadrupol] -14338.539703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction 2.416255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12158E-02 rms(broyden)= 0.12153E-02 rms(prec ) = 0.14264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 15.8625 12.0249 2.9383 2.6270 1.6132 1.6132 1.9309 1.7019 1.7019 0.9426 0.9426 1.0873 0.7612 0.7612 0.7724 0.7724 0.6443 0.5558 0.5558 0.4852 0.4852 0.4007 0.4007 0.3821 0.1555 0.1673 0.1686 0.1788 0.1882 0.3324 0.2119 0.3218 0.3073 0.2327 0.2914 0.2767 0.2747 0.2635 0.2468 0.2468 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06833731 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403751.14936692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69244209 PAW double counting = 61460.45843915 -59838.72215963 entropy T*S EENTRO = -0.00095644 eigenvalues EBANDS = -2595.23941954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94105629 eV energy without entropy = -416.94009985 energy(sigma->0) = -416.94073748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6502 total energy-change (2. order) :-0.7077898E-03 (-0.6161217E-06) number of electron 674.0000010 magnetization -0.0195467 augmentation part 200.2163431 magnetization -0.0172113 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.089972 electrons x Angstroem Tr[quadrupol] -14338.505385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 1.572959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99032E-03 rms(broyden)= 0.98977E-03 rms(prec ) = 0.11249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 15.6541 12.0470 3.0397 2.6301 2.1414 1.6521 1.6521 1.5561 1.5561 1.4125 0.9394 0.9394 0.9082 0.9082 0.7659 0.7659 0.6976 0.5486 0.5486 0.4895 0.4895 0.4290 0.4290 0.3817 0.1580 0.1669 0.1701 0.1780 0.1884 0.3542 0.3340 0.2121 0.3091 0.3049 0.2286 0.2847 0.2762 0.2623 0.2717 0.2469 0.2469 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22504919 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403751.50607464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69321627 PAW double counting = 61460.10074749 -59838.36411241 entropy T*S EENTRO = -0.00096140 eigenvalues EBANDS = -2594.04125625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94176408 eV energy without entropy = -416.94080268 energy(sigma->0) = -416.94144361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6432 total energy-change (2. order) :-0.5630313E-03 (-0.3650895E-06) number of electron 674.0000010 magnetization -0.0186574 augmentation part 200.2163991 magnetization -0.0131072 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.089397 electrons x Angstroem Tr[quadrupol] -14338.478164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 1.029449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12762E-02 rms(broyden)= 0.12758E-02 rms(prec ) = 0.13321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 15.7960 12.1029 3.2326 2.6366 2.2222 1.6235 1.6235 1.7115 1.7115 1.4276 0.9699 0.9699 1.0219 0.8713 0.7600 0.7600 0.7158 0.5775 0.5775 0.5575 0.4839 0.4839 0.4109 0.4109 0.3816 0.1580 0.1669 0.1700 0.1781 0.1884 0.3386 0.3282 0.2107 0.3070 0.3018 0.2251 0.2790 0.2756 0.2670 0.2583 0.2469 0.2469 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68154242 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403751.62311513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69302207 PAW double counting = 61460.03699180 -59838.30044778 entropy T*S EENTRO = -0.00095353 eigenvalues EBANDS = -2593.38099465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94232711 eV energy without entropy = -416.94137358 energy(sigma->0) = -416.94200927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4979 total energy-change (2. order) :-0.2712714E-03 (-0.2400786E-06) number of electron 674.0000010 magnetization -0.0154998 augmentation part 200.2164042 magnetization -0.0102108 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.087299 electrons x Angstroem Tr[quadrupol] -14338.649891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction 4.391390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18248E-02 rms(broyden)= 0.18245E-02 rms(prec ) = 0.24497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 15.8079 12.1108 3.5962 2.6171 2.1943 1.6051 1.6051 1.8685 1.8685 1.2690 0.9553 0.9553 1.0860 0.8860 0.7776 0.7776 0.7720 0.6494 0.5642 0.5642 0.4812 0.4812 0.0561 0.5100 0.4201 0.3724 0.3698 0.1666 0.1683 0.1782 0.1879 0.3383 0.3245 0.2101 0.2246 0.3073 0.2972 0.2796 0.2753 0.2669 0.2575 0.2484 0.2451 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.04349396 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403751.74669947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69322703 PAW double counting = 61460.09864817 -59838.36271426 entropy T*S EENTRO = -0.00095566 eigenvalues EBANDS = -2596.61922583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94259838 eV energy without entropy = -416.94164272 energy(sigma->0) = -416.94227983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4321 total energy-change (2. order) :-0.1223407E-03 (-0.1439738E-06) number of electron 674.0000010 magnetization -0.0206441 augmentation part 200.2163869 magnetization -0.0163239 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.085978 electrons x Angstroem Tr[quadrupol] -14338.728524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction 5.864075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17555E-02 rms(broyden)= 0.17552E-02 rms(prec ) = 0.24963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 11.2837 11.2837 3.5853 2.6296 1.6931 1.6931 1.9694 1.8653 1.4882 0.8188 0.8188 0.9025 0.9025 0.7552 0.7552 0.6236 0.6236 0.5740 0.5740 0.6035 0.0330 0.4913 0.4040 0.3804 0.1778 0.1682 0.1665 0.1879 0.3478 0.3312 0.2244 0.3111 0.3016 0.2887 0.2703 0.2738 0.2538 0.2449 0.2466 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.51618579 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403751.83230627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69348233 PAW double counting = 61460.09838192 -59838.36274888 entropy T*S EENTRO = -0.00095641 eigenvalues EBANDS = -2598.00638689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94272073 eV energy without entropy = -416.94176432 energy(sigma->0) = -416.94240192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4987 total energy-change (2. order) : 0.1258520E-03 (-0.1135696E-06) number of electron 674.0000010 magnetization -0.0113422 augmentation part 200.2163817 magnetization -0.0054430 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.085044 electrons x Angstroem Tr[quadrupol] -14338.769703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction 6.561648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31107E-02 rms(broyden)= 0.31105E-02 rms(prec ) = 0.44503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 11.2508 11.2508 3.6089 2.6219 1.7232 1.7232 1.9374 1.9374 1.4951 0.8374 0.8374 0.9291 0.9291 0.7723 0.7468 0.7468 0.6011 0.6011 0.0050 0.5802 0.5802 0.4785 0.4785 0.3841 0.3822 0.1681 0.1665 0.1778 0.1879 0.3402 0.3313 0.3107 0.3015 0.2220 0.2787 0.2711 0.2554 0.2453 0.2463 0.2463 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.21376310 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403751.89192040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69369001 PAW double counting = 61460.02455327 -59838.28952978 entropy T*S EENTRO = -0.00096155 eigenvalues EBANDS = -2598.64381720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94259487 eV energy without entropy = -416.94163332 energy(sigma->0) = -416.94227436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3578 total energy-change (2. order) :-0.7471714E-04 (-0.5478923E-07) number of electron 674.0000010 magnetization -0.0050574 augmentation part 200.2163310 magnetization -0.0013153 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.084835 electrons x Angstroem Tr[quadrupol] -14338.783121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 6.798586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27089E-02 rms(broyden)= 0.27087E-02 rms(prec ) = 0.39140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2431 11.2596 11.2596 3.6822 2.6143 1.7422 1.7422 1.9472 1.9472 1.4973 0.8357 0.8357 0.9542 0.9542 0.8605 0.7397 0.7397 0.6089 0.6089 0.0097 0.6072 0.6072 0.4911 0.4431 0.4431 0.3890 0.3890 0.1681 0.1665 0.1778 0.1879 0.3411 0.3317 0.2209 0.3108 0.3026 0.2793 0.2691 0.2579 0.2520 0.2470 0.2437 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45070225 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403751.97927342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69408817 PAW double counting = 61460.12127767 -59838.38653295 entropy T*S EENTRO = -0.00096267 eigenvalues EBANDS = -2598.79359634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94266959 eV energy without entropy = -416.94170692 energy(sigma->0) = -416.94234870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4816 total energy-change (2. order) :-0.1460154E-03 (-0.1570496E-06) number of electron 674.0000010 magnetization -0.0068571 augmentation part 200.2162678 magnetization -0.0047244 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.085091 electrons x Angstroem Tr[quadrupol] -14338.770823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction 6.565213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15121E-02 rms(broyden)= 0.15117E-02 rms(prec ) = 0.22142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2410 11.4375 11.0047 3.7507 2.6339 1.7731 1.7731 2.2424 1.8649 1.4840 0.8443 0.8443 0.9969 0.9969 0.9506 0.9506 0.6046 0.6046 0.7193 0.7193 0.0093 0.5715 0.5715 0.4976 0.4976 0.3954 0.3701 0.3475 0.1681 0.1665 0.1771 0.1878 0.3352 0.3108 0.3024 0.2220 0.2805 0.2705 0.2589 0.2425 0.2425 0.2451 0.2476 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.21732833 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403752.09643872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69450355 PAW double counting = 61460.16517511 -59838.43050561 entropy T*S EENTRO = -0.00095857 eigenvalues EBANDS = -2598.44354739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94281561 eV energy without entropy = -416.94185703 energy(sigma->0) = -416.94249608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4129 total energy-change (2. order) :-0.1360118E-03 (-0.9871970E-07) number of electron 674.0000010 magnetization -0.0061123 augmentation part 200.2163113 magnetization -0.0037902 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.085761 electrons x Angstroem Tr[quadrupol] -14338.742826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 6.105141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62655E-03 rms(broyden)= 0.62564E-03 rms(prec ) = 0.84141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 11.6849 10.7337 3.9933 2.6353 2.3781 1.6789 1.6789 1.8725 1.4827 0.8706 0.8706 1.0185 1.0185 1.0152 1.0152 0.0139 0.7173 0.7173 0.5850 0.5850 0.5991 0.5991 0.5099 0.5099 0.4973 0.3932 0.3932 0.1681 0.1666 0.1768 0.3433 0.3348 0.1876 0.3110 0.3025 0.2155 0.2216 0.2792 0.2721 0.2593 0.2535 0.2482 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.75725341 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403752.10933489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69434077 PAW double counting = 61460.16004239 -59838.42513463 entropy T*S EENTRO = -0.00095660 eigenvalues EBANDS = -2597.97078974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94295162 eV energy without entropy = -416.94199501 energy(sigma->0) = -416.94263275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4485 total energy-change (2. order) :-0.6749450E-04 (-0.1162619E-06) number of electron 674.0000010 magnetization -0.0023964 augmentation part 200.2163257 magnetization -0.0003466 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.086204 electrons x Angstroem Tr[quadrupol] -14338.715542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction 5.622304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39845E-03 rms(broyden)= 0.39708E-03 rms(prec ) = 0.44654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 12.0880 4.0952 4.0952 2.3534 1.7357 1.7357 1.1018 1.1018 1.4090 1.2618 1.2618 1.0180 0.6849 0.6849 0.0221 0.8139 0.6799 0.6519 0.6519 0.5435 0.5435 0.4550 0.4251 0.4251 0.3986 0.1665 0.1682 0.3388 0.1875 0.2081 0.3103 0.3052 0.2900 0.2775 0.2340 0.2638 0.2531 0.2489 0.2489 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.27441355 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403752.13562567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69434207 PAW double counting = 61460.14112911 -59838.40604881 entropy T*S EENTRO = -0.00095307 eigenvalues EBANDS = -2597.46190398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94301911 eV energy without entropy = -416.94206604 energy(sigma->0) = -416.94270142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3121 total energy-change (2. order) : 0.4486210E-06 (-0.3531590E-07) number of electron 674.0000010 magnetization -0.0023964 augmentation part 200.2163257 magnetization -0.0003466 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.086480 electrons x Angstroem Tr[quadrupol] -14338.701628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 5.382272 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.03438046 Ewald energy TEWEN = 353895.00099437 -Hartree energ DENC = -403752.14456939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69437781 PAW double counting = 61460.12275961 -59838.38752364 entropy T*S EENTRO = -0.00095306 eigenvalues EBANDS = -2597.21311815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94301866 eV energy without entropy = -416.94206560 energy(sigma->0) = -416.94270098 -------------------------------------------------------------------------------------------------------- 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 -73.9618 2 -73.9524 3 -73.9558 4 -73.9661 5 -73.9602 6 -73.9642 7 -73.9595 8 -73.9617 9 -73.9718 10 -73.9517 11 -73.9624 12 -73.9498 13 -73.9677 14 -73.9629 15 -73.9669 16 -73.9555 17 -74.4758 18 -74.4878 19 -74.4697 20 -74.4751 21 -74.4744 22 -74.4827 23 -74.4678 24 -74.4881 25 -74.4761 26 -74.4738 27 -74.4800 28 -74.4750 29 -74.4871 30 -74.4835 31 -74.4834 32 -74.4830 33 -74.4897 34 -74.4731 35 -74.5012 36 -74.4794 37 -74.4746 38 -74.4673 39 -74.4774 40 -74.4793 41 -74.4719 42 -74.4712 43 -74.4760 44 -74.4684 45 -74.4607 46 -74.4760 47 -74.5053 48 -74.4678 49 -73.9613 50 -73.9513 51 -73.9957 52 -73.9669 53 -74.0392 54 -73.9286 55 -73.9723 56 -73.9636 57 -73.9628 58 -73.9580 59 -73.9588 60 -73.9673 61 -73.9673 62 -73.9901 63 -73.9405 64 -73.9678 65 -40.4463 66 -40.0924 67 -39.6539 68 -40.1924 69 -76.7106 70 -76.4303 71 -76.6865 72 -75.8619 73 -94.9154 E-fermi : -0.3109 XC(G=0): -5.1221 alpha+bet : -5.3758 Fermi energy: -0.3109002691 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2553 1.00000 2 -20.9803 1.00000 3 -20.7952 1.00000 4 -20.4408 1.00000 5 -12.4626 1.00000 6 -9.9075 1.00000 7 -9.6310 1.00000 8 -8.6825 1.00000 9 -8.5452 1.00000 10 -8.0713 1.00000 11 -8.0668 1.00000 12 -8.0660 1.00000 13 -8.0648 1.00000 14 -8.0626 1.00000 15 -8.0589 1.00000 16 -7.4493 1.00000 17 -7.3869 1.00000 18 -7.1433 1.00000 19 -7.1368 1.00000 20 -7.1333 1.00000 21 -7.0943 1.00000 22 -7.0007 1.00000 23 -6.9940 1.00000 24 -6.9931 1.00000 25 -6.9885 1.00000 26 -6.9761 1.00000 27 -6.9742 1.00000 28 -6.9731 1.00000 29 -6.9706 1.00000 30 -6.9366 1.00000 31 -6.8481 1.00000 32 -6.5337 1.00000 33 -6.5313 1.00000 34 -6.5305 1.00000 35 -6.2743 1.00000 36 -6.2584 1.00000 37 -6.2323 1.00000 38 -6.2305 1.00000 39 -6.2267 1.00000 40 -6.2260 1.00000 41 -6.2233 1.00000 42 -6.2229 1.00000 43 -6.2193 1.00000 44 -6.2189 1.00000 45 -6.2182 1.00000 46 -6.2153 1.00000 47 -6.2141 1.00000 48 -6.2099 1.00000 49 -6.2096 1.00000 50 -6.2000 1.00000 51 -6.1326 1.00000 52 -6.1245 1.00000 53 -6.1208 1.00000 54 -6.0657 1.00000 55 -6.0647 1.00000 56 -6.0608 1.00000 57 -6.0589 1.00000 58 -6.0569 1.00000 59 -6.0544 1.00000 60 -5.9297 1.00000 61 -5.8722 1.00000 62 -5.8691 1.00000 63 -5.8665 1.00000 64 -5.8639 1.00000 65 -5.8573 1.00000 66 -5.7467 1.00000 67 -5.7435 1.00000 68 -5.7408 1.00000 69 -5.7390 1.00000 70 -5.7348 1.00000 71 -5.7343 1.00000 72 -5.5456 1.00000 73 -5.3963 1.00000 74 -5.3931 1.00000 75 -5.3909 1.00000 76 -5.3903 1.00000 77 -5.3880 1.00000 78 -5.3745 1.00000 79 -5.3007 1.00000 80 -5.2960 1.00000 81 -5.2642 1.00000 82 -5.2434 1.00000 83 -5.2357 1.00000 84 -5.2297 1.00000 85 -5.2280 1.00000 86 -5.2267 1.00000 87 -5.2178 1.00000 88 -5.1926 1.00000 89 -5.1889 1.00000 90 -5.1872 1.00000 91 -5.1854 1.00000 92 -5.1847 1.00000 93 -5.1726 1.00000 94 -4.7935 1.00000 95 -4.7914 1.00000 96 -4.7847 1.00000 97 -4.7751 1.00000 98 -4.7741 1.00000 99 -4.7708 1.00000 100 -4.7283 1.00000 101 -4.7273 1.00000 102 -4.7239 1.00000 103 -4.7211 1.00000 104 -4.7205 1.00000 105 -4.7167 1.00000 106 -4.7165 1.00000 107 -4.7151 1.00000 108 -4.7139 1.00000 109 -4.7124 1.00000 110 -4.7077 1.00000 111 -4.6900 1.00000 112 -4.5940 1.00000 113 -4.5897 1.00000 114 -4.5863 1.00000 115 -4.5839 1.00000 116 -4.5828 1.00000 117 -4.5800 1.00000 118 -4.3426 1.00000 119 -4.3214 1.00000 120 -4.3018 1.00000 121 -4.2997 1.00000 122 -4.2939 1.00000 123 -4.2881 1.00000 124 -4.2853 1.00000 125 -4.2811 1.00000 126 -4.2770 1.00000 127 -4.2169 1.00000 128 -4.2138 1.00000 129 -4.2063 1.00000 130 -4.1707 1.00000 131 -4.1541 1.00000 132 -4.1482 1.00000 133 -4.1366 1.00000 134 -4.1345 1.00000 135 -4.1320 1.00000 136 -4.1302 1.00000 137 -4.0848 1.00000 138 -4.0157 1.00000 139 -3.9945 1.00000 140 -3.9925 1.00000 141 -3.9897 1.00000 142 -3.9887 1.00000 143 -3.9805 1.00000 144 -3.9766 1.00000 145 -3.9725 1.00000 146 -3.9723 1.00000 147 -3.9047 1.00000 148 -3.8611 1.00000 149 -3.8589 1.00000 150 -3.7668 1.00000 151 -3.7623 1.00000 152 -3.7577 1.00000 153 -3.7550 1.00000 154 -3.7525 1.00000 155 -3.7463 1.00000 156 -3.6679 1.00000 157 -3.6620 1.00000 158 -3.6560 1.00000 159 -3.5445 1.00000 160 -3.5085 1.00000 161 -3.5065 1.00000 162 -3.5025 1.00000 163 -3.5000 1.00000 164 -3.4976 1.00000 165 -3.4960 1.00000 166 -3.4170 1.00000 167 -3.4008 1.00000 168 -3.4001 1.00000 169 -3.3912 1.00000 170 -3.3883 1.00000 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parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72002 E6 (eV) : -19.9453 E8 (eV) : -17.7747 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389362.53689388837.15525************ -348.07585 -219.54623 -38.26078 Hartree399595.71741399191.28592************ -239.80713 -174.48007 12.18768 E(xc) -2991.02812 -2991.34096 -3009.28423 -0.43553 -0.20545 -0.25572 Local ************************807191.09931 565.67135 391.52695 17.48809 n-local 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-.179E+02 -.103E-03 -.832E-04 -.617E-02 ----------------------------------------------------------------------------------------------- -.625E+02 -.186E+02 0.186E+02 -.739E-12 0.171E-12 -.216E-10 0.625E+02 0.186E+02 -.200E+02 -.184E-03 -.104E-02 0.136E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00113 6.36588 0.02042 0.000833 -0.002515 -0.003744 9.61815 8.76677 0.01687 0.000396 -0.000590 0.003837 8.23184 6.36679 0.02121 0.000191 -0.001616 -0.010329 6.84393 8.76697 0.02844 0.002147 -0.001231 -0.003902 12.38596 3.96447 0.02117 0.003193 -0.000577 -0.001311 11.00300 1.56231 0.03122 0.001228 0.000087 -0.001121 9.61728 3.96456 0.02377 -0.000010 -0.001174 -0.008865 2.68765 1.56499 0.01955 0.000579 -0.000482 -0.008359 15.15957 8.76644 0.03339 0.003754 -0.000989 0.002319 13.77139 6.36762 0.01752 0.003876 -0.002048 -0.000855 12.38645 8.76620 0.02390 0.002708 0.000372 0.004961 5.45849 6.36649 0.01789 0.003608 -0.002121 -0.004490 8.23029 1.56268 0.02730 0.001559 0.002169 -0.002712 6.84630 3.96381 0.02170 0.000812 0.001311 -0.002759 5.45943 1.56314 0.02515 0.000844 -0.001595 -0.007488 4.07262 3.96407 0.01581 0.001743 0.001436 -0.007864 12.38675 7.16068 2.31772 0.001875 -0.002429 -0.006908 11.00213 4.75695 2.31853 -0.000826 -0.002587 -0.007492 9.61707 7.16402 2.31529 -0.003644 -0.001862 -0.006931 13.77272 4.75973 2.30695 0.002894 -0.002945 -0.003385 11.00232 9.56033 2.32387 0.000366 0.001561 -0.004353 4.07473 2.35989 2.31622 -0.008113 -0.000943 -0.019520 8.23358 9.56488 2.31510 -0.004954 -0.005523 -0.001760 12.39120 2.35587 2.32149 0.000182 0.002693 -0.002520 8.23092 4.76011 2.31439 -0.005554 0.002813 0.000983 6.84248 7.16069 2.31691 0.003052 -0.002394 0.003424 5.45771 4.75855 2.30809 0.001573 0.002445 -0.006716 15.15989 7.15826 2.31923 0.003803 0.000508 -0.001488 9.61862 2.35447 2.32248 0.001305 0.003652 -0.001116 13.77250 9.55986 2.32738 0.003735 -0.001839 -0.001928 6.84469 2.35812 2.32167 -0.001571 0.000552 -0.010972 16.54631 9.55283 2.33723 0.002019 -0.002360 -0.002596 5.45979 3.15054 4.57061 0.000894 -0.002369 -0.019873 4.06813 5.55108 4.55482 0.003686 0.003218 0.010312 2.68068 3.15055 4.56980 -0.009174 -0.000455 -0.007253 12.38240 5.54942 4.56793 -0.001594 -0.000825 -0.009483 6.84562 0.75515 4.58617 0.002191 0.002920 -0.006913 11.00080 7.95530 4.58069 0.001598 -0.001732 -0.008834 4.07130 0.75687 4.58074 -0.002408 -0.006847 -0.006267 13.77251 7.96023 4.57783 -0.000704 -0.001622 -0.000698 9.61896 5.55195 4.56880 -0.020336 0.003663 0.021770 8.23969 3.15006 4.57239 -0.007668 0.004672 0.003297 6.84349 5.55398 4.56173 0.000231 -0.000563 0.028867 11.00172 3.14567 4.58142 -0.012483 0.012870 0.006191 8.22965 7.96659 4.56669 0.001946 -0.038567 0.032242 1.29806 0.75207 4.58649 -0.004155 -0.003039 -0.010403 5.45813 7.94520 4.59787 -0.000680 -0.013789 0.015555 9.61761 0.75018 4.59155 -0.001648 0.000716 -0.005355 6.85019 3.93388 6.84795 -0.001228 -0.017851 -0.005233 5.45494 1.54226 6.88322 0.010110 0.007065 -0.021782 4.04989 3.93091 6.83412 0.015242 -0.021217 -0.028174 8.22930 1.54560 6.88996 -0.002522 0.004296 -0.010577 5.45158 6.33890 6.86482 0.000664 -0.019060 0.020001 15.15173 8.75166 6.89335 -0.000741 -0.000907 -0.014712 13.75114 6.35565 6.84100 -0.006881 -0.005400 -0.010816 12.38249 8.75300 6.88589 -0.005464 0.006687 -0.017823 2.67760 1.54200 6.88320 0.000297 -0.005951 -0.021779 12.37569 3.94698 6.87638 -0.011366 -0.002388 -0.019450 10.99645 1.54677 6.89267 -0.007501 0.008064 -0.026817 9.61751 3.94693 6.88453 -0.027184 0.009010 0.052761 9.61385 8.75302 6.87957 -0.010814 -0.023583 -0.019978 8.24047 6.35745 6.84544 -0.001483 -0.002683 -0.023154 6.84584 8.75325 6.88603 0.001827 -0.027023 -0.018610 10.99927 6.35195 6.87749 -0.021579 -0.011523 -0.015576 8.41169 3.46688 9.62302 0.347441 -1.050493 -0.344865 8.18435 5.28880 8.85742 0.507537 -0.320230 0.170891 5.52021 4.88246 9.61659 0.065496 -0.025793 0.221346 4.72530 6.20138 9.59675 -0.129260 0.169154 0.176917 7.71805 5.41205 9.74029 -0.636775 0.856182 0.323209 4.75188 5.31951 9.18858 -0.031207 0.129653 -0.138193 8.57886 3.26594 10.57577 -0.863274 0.624548 -0.064016 6.33310 4.45555 11.42300 0.597549 -0.596304 -0.149849 7.77195 4.61226 11.17731 0.237814 0.375716 0.069087 ----------------------------------------------------------------------------------- total drift: -0.000420 -0.000174 0.012241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6630374693 eV energy without entropy= -454.6620844104 energy(sigma->0) = -454.66271978 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 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 7.199 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.197 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.272 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.791 52 0.375 0.215 7.202 7.792 53 0.360 0.216 7.202 7.779 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.792 59 0.375 0.214 7.202 7.791 60 0.377 0.218 7.205 7.801 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.212 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.215 7.202 7.792 65 1.162 0.653 0.362 2.177 66 1.114 0.662 0.327 2.103 67 1.155 0.651 0.351 2.157 68 1.180 0.632 0.355 2.167 69 0.149 0.639 0.000 0.788 70 0.147 0.640 0.000 0.787 71 0.152 0.627 0.000 0.780 72 0.154 0.625 0.000 0.779 73 0.525 0.664 0.096 1.285 -------------------------------------------------- tot 29.42 21.40 462.33 513.14 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): 5784.758 User time (sec): 4595.113 System time (sec): 1189.645 Elapsed time (sec): 5789.160 Maximum memory used (kb): 213768. Average memory used (kb): N/A Minor page faults: 390012 Major page faults: 8 Voluntary context switches: 3102