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 2024.09.27 02:55:49 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 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 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 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79 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 5 2.77 8 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 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 2.78 26 2.80 27 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 2.78 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 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 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- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 25 2.78 26 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 22 2.77 37 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 21 2.77 24 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 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 44 2.77 23 2.77 22 2.77 20 2.77 29 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 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 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 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 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 2.78 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 47 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 42 2.78 35 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 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 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 41 2.77 45 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.69 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 66 2.74 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.13 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79 53 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.566 0.374 0.327- 71 1.25 66 1.95 66 0.457 0.559 0.300- 69 1.09 65 1.95 62 2.13 49 2.69 60 2.74 67 0.248 0.505 0.330- 70 1.01 68 1.59 68 0.103 0.646 0.329- 70 0.99 67 1.59 69 0.429 0.537 0.333- 66 1.09 70 0.151 0.550 0.317- 68 0.99 67 1.01 71 0.608 0.348 0.368- 65 1.25 72 0.326 0.479 0.392- 73 0.469 0.464 0.395- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660740860 0.663054670 0.000706810 0.410970020 0.913072930 0.000540480 0.410944200 0.663141320 0.000758560 0.160769010 0.913102760 0.000967970 0.910698070 0.412929360 0.000741660 0.911093460 0.162722090 0.001063540 0.661007790 0.412934060 0.000839780 0.160996570 0.162965840 0.000707530 0.910797920 0.913045210 0.001109720 0.910509270 0.663209190 0.000597670 0.660720420 0.912993230 0.000779760 0.160765600 0.663125550 0.000623560 0.660997830 0.162718740 0.000935350 0.411140340 0.412807900 0.000742890 0.411017610 0.162806590 0.000891260 0.160915080 0.412843910 0.000599630 0.744333940 0.745853220 0.079786640 0.744685790 0.495495170 0.079829460 0.494447560 0.746154990 0.079690130 0.994346190 0.495748000 0.079406280 0.494569750 0.995735270 0.079971070 0.244756210 0.245888100 0.079844330 0.244626390 0.996221570 0.079695720 0.995003440 0.245415280 0.079909150 0.494641700 0.495729210 0.079636540 0.244284950 0.745817280 0.079687240 0.244560790 0.495544780 0.079420630 0.994523730 0.745620710 0.079783350 0.744967690 0.245244580 0.079934520 0.744360790 0.995707130 0.080105030 0.494605740 0.245651530 0.079942280 0.994889040 0.995096080 0.080399790 0.328487330 0.328250520 0.157472070 0.077793120 0.578189450 0.156742950 0.077757850 0.328178080 0.157360770 0.827892320 0.578038240 0.157287140 0.578112770 0.078660540 0.157909340 0.577964850 0.828632320 0.157722480 0.327823910 0.078976810 0.157737680 0.827701740 0.829222480 0.157563850 0.578688970 0.578300070 0.157220540 0.579341380 0.328031410 0.157338030 0.328080460 0.578612200 0.156844130 0.828917390 0.327437330 0.157658930 0.327198790 0.830222740 0.157087510 0.077924190 0.078527960 0.157923460 0.078367390 0.827973570 0.158120790 0.828474170 0.078206620 0.158061090 0.412714500 0.409845610 0.235502720 0.411650500 0.160477930 0.237022730 0.160058120 0.410038550 0.235415920 0.661913730 0.160904870 0.237145180 0.161459070 0.661012040 0.235888330 0.910932910 0.911595350 0.237286370 0.909438230 0.662120220 0.235483260 0.661146580 0.911661950 0.237074320 0.161168320 0.160802940 0.237017130 0.910845170 0.411211720 0.236768490 0.911489590 0.161097490 0.237334200 0.662643350 0.411064950 0.236683980 0.411331780 0.912038180 0.236902530 0.411937730 0.663558570 0.234954520 0.161464310 0.912020110 0.237099160 0.661404630 0.661786860 0.236848110 0.566411990 0.373847960 0.326967330 0.457139960 0.558673530 0.299613270 0.248130090 0.504620330 0.330050480 0.102920960 0.645993200 0.329353800 0.428532550 0.537219510 0.333389400 0.150663300 0.549701150 0.316954370 0.608017790 0.348432380 0.367796030 0.325897790 0.479013750 0.392244000 0.468636770 0.463723720 0.395286660 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66074086 0.66305467 0.00070681 0.41097002 0.91307293 0.00054048 0.41094420 0.66314132 0.00075856 0.16076901 0.91310276 0.00096797 0.91069807 0.41292936 0.00074166 0.91109346 0.16272209 0.00106354 0.66100779 0.41293406 0.00083978 0.16099657 0.16296584 0.00070753 0.91079792 0.91304521 0.00110972 0.91050927 0.66320919 0.00059767 0.66072042 0.91299323 0.00077976 0.16076560 0.66312555 0.00062356 0.66099783 0.16271874 0.00093535 0.41114034 0.41280790 0.00074289 0.41101761 0.16280659 0.00089126 0.16091508 0.41284391 0.00059963 0.74433394 0.74585322 0.07978664 0.74468579 0.49549517 0.07982946 0.49444756 0.74615499 0.07969013 0.99434619 0.49574800 0.07940628 0.49456975 0.99573527 0.07997107 0.24475621 0.24588810 0.07984433 0.24462639 0.99622157 0.07969572 0.99500344 0.24541528 0.07990915 0.49464170 0.49572921 0.07963654 0.24428495 0.74581728 0.07968724 0.24456079 0.49554478 0.07942063 0.99452373 0.74562071 0.07978335 0.74496769 0.24524458 0.07993452 0.74436079 0.99570713 0.08010503 0.49460574 0.24565153 0.07994228 0.99488904 0.99509608 0.08039979 0.32848733 0.32825052 0.15747207 0.07779312 0.57818945 0.15674295 0.07775785 0.32817808 0.15736077 0.82789232 0.57803824 0.15728714 0.57811277 0.07866054 0.15790934 0.57796485 0.82863232 0.15772248 0.32782391 0.07897681 0.15773768 0.82770174 0.82922248 0.15756385 0.57868897 0.57830007 0.15722054 0.57934138 0.32803141 0.15733803 0.32808046 0.57861220 0.15684413 0.82891739 0.32743733 0.15765893 0.32719879 0.83022274 0.15708751 0.07792419 0.07852796 0.15792346 0.07836739 0.82797357 0.15812079 0.82847417 0.07820662 0.15806109 0.41271450 0.40984561 0.23550272 0.41165050 0.16047793 0.23702273 0.16005812 0.41003855 0.23541592 0.66191373 0.16090487 0.23714518 0.16145907 0.66101204 0.23588833 0.91093291 0.91159535 0.23728637 0.90943823 0.66212022 0.23548326 0.66114658 0.91166195 0.23707432 0.16116832 0.16080294 0.23701713 0.91084517 0.41121172 0.23676849 0.91148959 0.16109749 0.23733420 0.66264335 0.41106495 0.23668398 0.41133178 0.91203818 0.23690253 0.41193773 0.66355857 0.23495452 0.16146431 0.91202011 0.23709916 0.66140463 0.66178686 0.23684811 0.56641199 0.37384796 0.32696733 0.45713996 0.55867353 0.29961327 0.24813009 0.50462033 0.33005048 0.10292096 0.64599320 0.32935380 0.42853255 0.53721951 0.33338940 0.15066330 0.54970115 0.31695437 0.60801779 0.34843238 0.36779603 0.32589779 0.47901375 0.39224400 0.46863677 0.46372372 0.39528666 position of ions in cartesian coordinates (Angst): 11.00117693 6.36634350 0.02053454 9.61795637 8.76690290 0.01570225 8.23218695 6.36717547 0.02203800 6.84416843 8.76718931 0.02812186 12.38587032 3.96475625 0.02154701 11.00324271 1.56238206 0.03089840 9.61760549 3.96480137 0.02439763 2.68834553 1.56472243 0.02055545 15.15934410 8.76663675 0.03224004 13.77119061 6.36782713 0.01736376 12.38647199 8.76613766 0.02265391 5.45839468 6.36702405 0.01811592 8.23043917 1.56234989 0.02717417 6.84665097 3.96359005 0.02158275 5.45942074 1.56319339 0.02589325 4.07262842 3.96393580 0.01742070 12.38695450 7.16133678 2.31799435 11.00300832 4.75751487 2.31923838 9.61816231 7.16423424 2.31519050 13.77236949 4.75994243 2.30694398 11.00305260 9.56058836 2.32335249 4.07665552 2.36090352 2.31967039 8.23465161 9.56525759 2.31535291 12.39194966 2.35636372 2.32155356 8.23209216 4.75976201 2.31363358 6.84276267 7.16099170 2.31510654 5.45844802 4.75799120 2.30736088 15.15949450 7.15910433 2.31789877 9.61888231 2.35472474 2.32229062 13.77230462 9.56031817 2.32724435 6.84540059 2.35863209 2.32251607 16.54649867 9.55445115 2.33580784 5.46154587 3.15170929 4.57494348 4.06764824 5.55150700 4.55376079 2.68133190 3.15101375 4.57170995 12.38308402 5.55005516 4.56957082 6.84552854 0.75526203 4.58764723 11.00131895 7.95614332 4.58221850 4.07235448 0.75829871 4.58266010 13.77339812 7.96180976 4.57760991 9.62164311 5.55256913 4.56763593 8.24152474 3.14960550 4.57104930 6.84490217 5.55556605 4.55670031 11.00525548 3.14390142 4.58037222 8.22991740 7.97141379 4.56377109 1.29925337 0.75398906 4.58805745 5.45868066 7.94981830 4.59379037 9.61874379 0.75090370 4.59205594 6.84768221 3.93514751 6.84192209 5.45352871 1.54083467 6.88608205 4.04757602 3.93700003 6.83940034 8.23053857 1.54493395 6.88963952 5.45436698 6.34673111 6.85312499 15.15280350 8.75271586 6.89374143 13.75327945 6.35737134 6.84135673 12.38381690 8.75335532 6.88758086 2.67825978 1.54395527 6.88591935 12.37797956 3.94826426 6.87869576 10.99862868 1.54678340 6.89513100 9.62537746 3.94685505 6.87624054 9.61623108 8.75696771 6.88258995 8.24551512 6.37118171 6.82599556 6.84587553 8.75679421 6.88830252 11.00150804 6.35417057 6.88100892 8.35215961 3.58951477 9.49918964 8.16524280 5.36412419 8.70448821 5.54833033 4.84513043 9.58876259 4.72210470 6.20252717 9.56852235 7.72914607 5.15813264 9.68576627 4.71762912 5.27797556 9.20828900 8.67254893 3.34548615 10.68536186 6.26858419 4.59926792 11.39563436 7.76635733 4.45246014 11.48403098 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4616 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4216446E+04 (-0.2537417E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14365.647063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006196 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851110 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403940.49675824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.83709613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00109660 eigenvalues EBANDS = 2484.43328952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.44633732 eV energy without entropy = 4216.44743392 energy(sigma->0) = 4216.44670285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4318611E+04 (-0.3916087E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14365.647063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006196 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851110 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403940.49675824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.83709613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00328590 eigenvalues EBANDS = -1834.18225025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.16481995 eV energy without entropy = -102.16810585 energy(sigma->0) = -102.16591525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3231476E+03 (-0.3018189E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14365.647063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006196 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851110 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403940.49675824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.83709613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00910983 eigenvalues EBANDS = -2157.33565192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.31239769 eV energy without entropy = -425.32150752 energy(sigma->0) = -425.31543430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8739737E+01 (-0.8627870E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14365.647063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006196 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851110 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403940.49675824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.83709613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01063587 eigenvalues EBANDS = -2166.07691484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.05213457 eV energy without entropy = -434.06277044 energy(sigma->0) = -434.05567986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.2872955E+00 (-0.2865927E+00) number of electron 674.0000009 magnetization 69.8643656 augmentation part 188.1768108 magnetization 53.6569136 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14365.647063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96815E+01 rms(broyden)= 0.96811E+01 rms(prec ) = 0.97621E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851110 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403940.49675824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.83709613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01065136 eigenvalues EBANDS = -2166.36422588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.33943012 eV energy without entropy = -434.35008148 energy(sigma->0) = -434.34298057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9674 total energy-change (2. order) : 0.4350773E+02 (-0.1076871E+02) number of electron 674.0000010 magnetization 67.7359649 augmentation part 200.1116235 magnetization 51.5914902 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.963552 electrons x Angstroem Tr[quadrupol] -14352.303365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027161 eV added-field ion interaction 8.131832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78102E+01 rms(broyden)= 0.78090E+01 rms(prec ) = 0.85867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7515 0.7515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.75698561 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403086.40915180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28957378 PAW double counting = 51802.57462983 -50094.43023708 entropy T*S EENTRO = 0.01600817 eigenvalues EBANDS = -2899.79288072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.83170049 eV energy without entropy = -390.84770867 energy(sigma->0) = -390.83703655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.4050681E+03 (-0.3856201E+02) number of electron 674.0000009 magnetization 66.4295890 augmentation part 181.7397990 magnetization 47.0696129 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.677893 electrons x Angstroem Tr[quadrupol] -14362.445589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.304599 eV added-field ion interaction -295.448520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14925E+02 rms(broyden)= 0.14924E+02 rms(prec ) = 0.20349E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5051 0.8859 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1056.89919574 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403891.85801059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.03826977 PAW double counting = 54648.66965862 -52963.65400600 entropy T*S EENTRO = 0.01595966 eigenvalues EBANDS = -2162.17422326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -795.89978435 eV energy without entropy = -795.91574401 energy(sigma->0) = -795.90510424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10009 total energy-change (2. order) : 0.3179794E+03 (-0.1007741E+02) number of electron 674.0000010 magnetization 62.8750715 augmentation part 195.0515727 magnetization 52.1250392 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.161773 electrons x Angstroem Tr[quadrupol] -14369.651044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039486 eV added-field ion interaction 44.467484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83682E+01 rms(broyden)= 0.83677E+01 rms(prec ) = 0.94266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5866 1.2903 0.3326 0.1370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.08031338 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403737.58680034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.78290753 PAW double counting = 56240.54867920 -54576.46502957 entropy T*S EENTRO = -0.01055279 eigenvalues EBANDS = -2317.43324529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.92035619 eV energy without entropy = -477.90980340 energy(sigma->0) = -477.91683859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) : 0.6219372E+02 (-0.7334508E+01) number of electron 674.0000010 magnetization 59.6153719 augmentation part 200.3088234 magnetization 50.9689440 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.594591 electrons x Angstroem Tr[quadrupol] -14345.397207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010343 eV added-field ion interaction -22.758312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60253E+01 rms(broyden)= 0.60251E+01 rms(prec ) = 0.81689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7109 1.7788 0.6366 0.3153 0.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.88365998 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -402998.26607174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.52612233 PAW double counting = 59477.66975687 -57850.69930275 entropy T*S EENTRO = 0.00249558 eigenvalues EBANDS = -2897.00666538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72663339 eV energy without entropy = -415.72912898 energy(sigma->0) = -415.72746525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) : 0.5042356E+02 (-0.2809388E+01) number of electron 674.0000010 magnetization 57.4906775 augmentation part 200.0062555 magnetization 41.8587653 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.273869 electrons x Angstroem Tr[quadrupol] -14373.425621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047473 eV added-field ion interaction -37.355845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22992E+01 rms(broyden)= 0.22989E+01 rms(prec ) = 0.25342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 1.9867 0.5947 0.5947 0.3064 0.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.24899697 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403646.11060173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.17069065 PAW double counting = 60627.16738380 -59001.34634322 entropy T*S EENTRO = -0.02780725 eigenvalues EBANDS = -2188.56876707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.30307614 eV energy without entropy = -365.27526889 energy(sigma->0) = -365.29380705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.1943889E+01 (-0.1289608E+01) number of electron 674.0000010 magnetization 56.2186656 augmentation part 201.3662592 magnetization 40.9271399 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.080534 electrons x Angstroem Tr[quadrupol] -14367.462540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 2.601908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18829E+01 rms(broyden)= 0.18823E+01 rms(prec ) = 0.20415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 2.0795 0.5908 0.5908 0.5493 0.3053 0.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25403334 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403485.91892828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83049981 PAW double counting = 61237.69515697 -59619.04654632 entropy T*S EENTRO = -0.01499816 eigenvalues EBANDS = -2379.20955398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.24696492 eV energy without entropy = -367.23196676 energy(sigma->0) = -367.24196553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) :-0.2015024E+01 (-0.3739500E+00) number of electron 674.0000010 magnetization 54.5803486 augmentation part 201.1186939 magnetization 37.9096416 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.438127 electrons x Angstroem Tr[quadrupol] -14366.725004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005616 eV added-field ion interaction 14.155135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15780E+01 rms(broyden)= 0.15779E+01 rms(prec ) = 0.18043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6922 2.1013 0.7129 0.7129 0.6092 0.1137 0.3200 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.80183445 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403484.87611334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.74776654 PAW double counting = 61359.82032012 -59741.13189296 entropy T*S EENTRO = 0.00019765 eigenvalues EBANDS = -2392.78747315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.26198898 eV energy without entropy = -369.26218664 energy(sigma->0) = -369.26205487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) :-0.2375353E+01 (-0.2485540E+00) number of electron 674.0000010 magnetization 53.0075863 augmentation part 200.8592482 magnetization 37.0466041 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.456416 electrons x Angstroem Tr[quadrupol] -14363.612952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006094 eV added-field ion interaction 12.022512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12403E+01 rms(broyden)= 0.12402E+01 rms(prec ) = 0.13061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6957 1.9758 0.8959 0.8959 0.5724 0.5724 0.1137 0.2993 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.66873287 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403443.41500904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.01480286 PAW double counting = 61378.87022985 -59759.25234188 entropy T*S EENTRO = -0.00348202 eigenvalues EBANDS = -2433.68364601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.63734166 eV energy without entropy = -371.63385964 energy(sigma->0) = -371.63618099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.5978547E+01 (-0.2186640E+00) number of electron 674.0000010 magnetization 51.3906148 augmentation part 200.6441579 magnetization 35.6283383 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.399424 electrons x Angstroem Tr[quadrupol] -14362.609467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004667 eV added-field ion interaction 20.055069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12810E+01 rms(broyden)= 0.12809E+01 rms(prec ) = 0.13655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6702 1.8307 1.0519 1.0519 0.5948 0.5948 0.1137 0.3019 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.70271625 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403425.18122218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.01555929 PAW double counting = 61235.23619572 -59613.43481175 entropy T*S EENTRO = -0.00207154 eigenvalues EBANDS = -2464.11562642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.61588892 eV energy without entropy = -377.61381738 energy(sigma->0) = -377.61519841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.2690041E+01 (-0.1219750E+00) number of electron 674.0000010 magnetization 48.5237061 augmentation part 200.4597263 magnetization 33.1166205 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.466054 electrons x Angstroem Tr[quadrupol] -14362.838922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006354 eV added-field ion interaction 16.447946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91967E+00 rms(broyden)= 0.91965E+00 rms(prec ) = 0.95386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7156 1.7081 1.7081 0.9277 0.6157 0.6157 0.6557 0.1137 0.3026 0.3026 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.09390617 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403437.12922929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26718033 PAW double counting = 61118.85602055 -59495.42623867 entropy T*S EENTRO = -0.00563949 eigenvalues EBANDS = -2451.12530125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.30592996 eV energy without entropy = -380.30029047 energy(sigma->0) = -380.30405013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10954 total energy-change (2. order) :-0.6232702E+01 (-0.1473635E+00) number of electron 674.0000010 magnetization 46.7946392 augmentation part 200.3872563 magnetization 31.9735492 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.675577 electrons x Angstroem Tr[quadrupol] -14361.905168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013352 eV added-field ion interaction 17.795451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79952E+00 rms(broyden)= 0.79949E+00 rms(prec ) = 0.83808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 1.8256 1.8256 0.8133 0.8133 0.6200 0.6200 0.1137 0.4027 0.3148 0.2742 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.43441334 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403426.96506219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.74700680 PAW double counting = 61164.40915052 -59541.78105423 entropy T*S EENTRO = -0.00676218 eigenvalues EBANDS = -2463.53969606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.53863231 eV energy without entropy = -386.53187012 energy(sigma->0) = -386.53637825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10393 total energy-change (2. order) :-0.2677356E+01 (-0.5899120E-01) number of electron 674.0000010 magnetization 43.8734118 augmentation part 200.3875953 magnetization 29.3995743 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.727571 electrons x Angstroem Tr[quadrupol] -14361.764383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015486 eV added-field ion interaction 34.360567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60820E+00 rms(broyden)= 0.60818E+00 rms(prec ) = 0.61976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7339 1.9601 1.9601 0.9386 0.9386 0.6225 0.6225 0.5803 0.1137 0.3134 0.2762 0.2762 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.99739553 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403414.55369441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.69279998 PAW double counting = 61177.22482816 -59555.08997076 entropy T*S EENTRO = -0.01155450 eigenvalues EBANDS = -2492.63916369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.21598797 eV energy without entropy = -389.20443347 energy(sigma->0) = -389.21213647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.4179408E+01 (-0.1024081E+00) number of electron 674.0000010 magnetization 41.2547113 augmentation part 200.3887987 magnetization 27.9308512 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.704207 electrons x Angstroem Tr[quadrupol] -14361.930743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014508 eV added-field ion interaction 41.661458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59697E+00 rms(broyden)= 0.59696E+00 rms(prec ) = 0.61966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7676 2.1810 2.1810 1.0645 1.0645 0.5952 0.5952 0.5621 0.5621 0.1137 0.3051 0.3051 0.2439 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.29926477 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403410.30595874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.80110146 PAW double counting = 61122.52084419 -59500.33660225 entropy T*S EENTRO = -0.02060943 eigenvalues EBANDS = -2505.51680760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.39539589 eV energy without entropy = -393.37478646 energy(sigma->0) = -393.38852608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11400 total energy-change (2. order) :-0.2655137E+01 (-0.7522645E-01) number of electron 674.0000010 magnetization 37.3880301 augmentation part 200.3367747 magnetization 25.1047703 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.658016 electrons x Angstroem Tr[quadrupol] -14362.555488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012667 eV added-field ion interaction 40.892064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61192E+00 rms(broyden)= 0.61191E+00 rms(prec ) = 0.64004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8193 2.5633 2.5633 1.2458 1.2458 0.6033 0.6033 0.6163 0.6163 0.1137 0.3117 0.3117 0.2548 0.2038 0.2166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.53171217 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403422.63055687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.18686184 PAW double counting = 61053.48718817 -59430.78460723 entropy T*S EENTRO = -0.01868445 eigenvalues EBANDS = -2493.98581856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.05053323 eV energy without entropy = -396.03184878 energy(sigma->0) = -396.04430508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12088 total energy-change (2. order) :-0.3720905E+01 (-0.1229140E+00) number of electron 674.0000010 magnetization 32.8726378 augmentation part 200.2379863 magnetization 21.8650511 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.574815 electrons x Angstroem Tr[quadrupol] -14363.753450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009666 eV added-field ion interaction 34.006517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50169E+00 rms(broyden)= 0.50168E+00 rms(prec ) = 0.51474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8761 3.7141 2.3173 1.3728 1.3728 0.6127 0.6127 0.5993 0.5993 0.5668 0.1137 0.2981 0.2981 0.2585 0.2030 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.64916509 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403449.57805613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.67990506 PAW double counting = 60957.34521349 -59333.77682804 entropy T*S EENTRO = -0.01451554 eigenvalues EBANDS = -2462.23969337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.77143773 eV energy without entropy = -399.75692219 energy(sigma->0) = -399.76659922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12418 total energy-change (2. order) :-0.4362611E+01 (-0.1420677E+00) number of electron 674.0000010 magnetization 26.0436486 augmentation part 200.0437948 magnetization 16.5231321 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.438898 electrons x Angstroem Tr[quadrupol] -14365.420055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005635 eV added-field ion interaction 23.346566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44616E+00 rms(broyden)= 0.44615E+00 rms(prec ) = 0.45807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 4.9576 2.2835 1.5024 1.5024 0.7463 0.7463 0.6085 0.6085 0.5972 0.1137 0.3477 0.3017 0.3017 0.2511 0.2056 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.99324512 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403484.02265821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35004699 PAW double counting = 60886.49410292 -59262.29933686 entropy T*S EENTRO = -0.01285120 eigenvalues EBANDS = -2418.79996896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.13404850 eV energy without entropy = -404.12119730 energy(sigma->0) = -404.12976477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13308 total energy-change (2. order) :-0.4855450E+01 (-0.2395985E+00) number of electron 674.0000010 magnetization 22.6537328 augmentation part 199.8671160 magnetization 16.0608652 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.128593 electrons x Angstroem Tr[quadrupol] -14368.068014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction 5.689329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52081E+00 rms(broyden)= 0.52079E+00 rms(prec ) = 0.55569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 5.4380 2.3403 1.5394 1.5394 0.7709 0.7709 0.6072 0.6072 0.5873 0.1137 0.3599 0.3018 0.3018 0.2437 0.2199 0.2018 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34115999 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403525.51319912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37389134 PAW double counting = 60806.93752850 -59182.51362508 entropy T*S EENTRO = -0.02787240 eigenvalues EBANDS = -2360.75075302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.98949808 eV energy without entropy = -408.96162568 energy(sigma->0) = -408.98020728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) :-0.1152662E+01 (-0.4846326E-01) number of electron 674.0000010 magnetization 22.5488508 augmentation part 199.8257409 magnetization 17.5020475 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.073571 electrons x Angstroem Tr[quadrupol] -14369.728556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -1.937942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53319E+00 rms(broyden)= 0.53318E+00 rms(prec ) = 0.58365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 5.3973 2.3248 1.5337 1.5337 0.7753 0.7753 0.6072 0.6072 0.5889 0.1137 0.3728 0.3005 0.3005 0.2494 0.2494 0.2047 0.1972 0.1399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.71421475 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403547.32604369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48842707 PAW double counting = 60751.21707798 -59126.62519284 entropy T*S EENTRO = -0.02786125 eigenvalues EBANDS = -2331.74615350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14215976 eV energy without entropy = -410.11429851 energy(sigma->0) = -410.13287268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) : 0.2064272E+00 (-0.2383307E-02) number of electron 674.0000010 magnetization 22.9142933 augmentation part 199.8242916 magnetization 17.9262612 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.083914 electrons x Angstroem Tr[quadrupol] -14369.751254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction -1.459293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52952E+00 rms(broyden)= 0.52952E+00 rms(prec ) = 0.58101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 5.3692 2.3135 1.5323 1.5323 0.7802 0.7802 0.6070 0.6070 0.5875 0.3313 0.1137 0.3792 0.2998 0.2998 0.2566 0.2566 0.2048 0.1973 0.0851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19281546 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403548.10580078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70377759 PAW double counting = 60749.31505623 -59124.72437923 entropy T*S EENTRO = -0.02779910 eigenvalues EBANDS = -2331.45277443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93573256 eV energy without entropy = -409.90793346 energy(sigma->0) = -409.92646620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) : 0.1592297E+00 (-0.5731878E-03) number of electron 674.0000010 magnetization 25.3825201 augmentation part 199.8305921 magnetization 20.1730074 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.074443 electrons x Angstroem Tr[quadrupol] -14369.519836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -1.072473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52970E+00 rms(broyden)= 0.52970E+00 rms(prec ) = 0.59115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 5.5268 2.2433 1.7467 1.5096 1.5096 0.8369 0.8369 0.6055 0.6055 0.5744 0.4088 0.4088 0.1137 0.3179 0.3179 0.2908 0.2524 0.2053 0.1975 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57967968 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403545.21121425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85873061 PAW double counting = 60758.32587788 -59133.76698317 entropy T*S EENTRO = -0.02788028 eigenvalues EBANDS = -2334.69808508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77650290 eV energy without entropy = -409.74862262 energy(sigma->0) = -409.76720948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14031 total energy-change (2. order) : 0.4717081E+00 (-0.1157727E-01) number of electron 674.0000010 magnetization 27.5452351 augmentation part 199.8644518 magnetization 20.6931210 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.046150 electrons x Angstroem Tr[quadrupol] -14368.548435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -0.527177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48880E+00 rms(broyden)= 0.48879E+00 rms(prec ) = 0.57142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 5.9274 2.8465 2.1652 1.5121 1.5121 0.8709 0.8709 0.6049 0.6049 0.5886 0.4638 0.4638 0.1137 0.3777 0.3008 0.3008 0.2844 0.2535 0.2053 0.1975 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.12507558 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403536.24107594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40048810 PAW double counting = 60810.31274000 -59185.84446220 entropy T*S EENTRO = -0.02481495 eigenvalues EBANDS = -2344.19611706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30479477 eV energy without entropy = -409.27997982 energy(sigma->0) = -409.29652312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14473 total energy-change (2. order) : 0.1450977E+00 (-0.1159226E-01) number of electron 674.0000010 magnetization 31.0187930 augmentation part 199.8701929 magnetization 22.8272373 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.030564 electrons x Angstroem Tr[quadrupol] -14368.349180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -0.349130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43525E+00 rms(broyden)= 0.43524E+00 rms(prec ) = 0.47258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 6.1736 4.7921 2.0930 1.5640 1.5640 0.8949 0.8949 0.5980 0.5980 0.6274 0.6274 0.5819 0.1137 0.4068 0.3156 0.3027 0.3027 0.2543 0.2320 0.2052 0.1974 0.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30315723 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403539.75409995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68002317 PAW double counting = 60852.62272761 -59228.24769922 entropy T*S EENTRO = -0.01193429 eigenvalues EBANDS = -2340.91524335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.15969709 eV energy without entropy = -409.14776280 energy(sigma->0) = -409.15571899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14832 total energy-change (2. order) : 0.2317965E+00 (-0.1502547E-01) number of electron 674.0000010 magnetization 33.4346842 augmentation part 199.8698330 magnetization 23.9755221 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.002069 electrons x Angstroem Tr[quadrupol] -14367.624557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.023629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54613E+00 rms(broyden)= 0.54612E+00 rms(prec ) = 0.57343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0506 6.0401 5.4542 2.1021 1.5649 1.5649 0.9007 0.9007 0.5976 0.5976 0.6412 0.6412 0.5768 0.1137 0.4022 0.3177 0.3029 0.3029 0.2547 0.2322 0.2052 0.1974 0.1517 0.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67594310 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403535.68238479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18486618 PAW double counting = 60916.34810888 -59292.19981454 entropy T*S EENTRO = -0.00902325 eigenvalues EBANDS = -2345.40896785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.92790056 eV energy without entropy = -408.91887731 energy(sigma->0) = -408.92489281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12548 total energy-change (2. order) : 0.7038666E+00 (-0.5254390E-02) number of electron 674.0000010 magnetization 24.5050299 augmentation part 199.8699449 magnetization 14.4606843 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.115304 electrons x Angstroem Tr[quadrupol] -14367.023791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction 7.509524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60274E+00 rms(broyden)= 0.60274E+00 rms(prec ) = 0.61389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0329 8.3730 1.7008 1.7008 1.9980 1.6705 1.6705 0.9266 0.9266 0.6004 0.6004 0.6549 0.6549 0.5223 0.4727 0.1137 0.3404 0.3028 0.3028 0.2571 0.2505 0.2053 0.1974 0.1956 0.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.16144993 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403528.05755433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.98346098 PAW double counting = 60950.50289248 -59326.39958878 entropy T*S EENTRO = -0.00680413 eigenvalues EBANDS = -2360.57126184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.22403398 eV energy without entropy = -408.21722985 energy(sigma->0) = -408.22176594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16321 total energy-change (2. order) :-0.2119343E+01 (-0.7286646E-01) number of electron 674.0000010 magnetization 18.0806293 augmentation part 199.8394751 magnetization 10.8815281 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100775 electrons x Angstroem Tr[quadrupol] -14370.715446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -3.857236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51110E+00 rms(broyden)= 0.51109E+00 rms(prec ) = 0.53314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 10.5211 2.0178 2.0178 1.9531 1.7953 1.7953 0.9676 0.9676 0.6025 0.6025 0.6581 0.6581 0.4674 0.4674 0.4281 0.1137 0.3217 0.3001 0.3001 0.2532 0.2532 0.2052 0.1974 0.1894 0.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79478120 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403568.86287213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66256265 PAW double counting = 60850.39170620 -59226.40213785 entropy T*S EENTRO = -0.02182873 eigenvalues EBANDS = -2308.06896031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34337727 eV energy without entropy = -410.32154853 energy(sigma->0) = -410.33610102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15748 total energy-change (2. order) :-0.9171682E+00 (-0.3361786E-01) number of electron 674.0000010 magnetization 10.4553115 augmentation part 199.8100075 magnetization 6.4661133 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.272578 electrons x Angstroem Tr[quadrupol] -14373.367490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002174 eV added-field ion interaction -7.179997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59186E+00 rms(broyden)= 0.59184E+00 rms(prec ) = 0.61751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 13.5735 2.1941 2.1941 1.9103 1.9103 1.8886 1.0018 1.0018 0.6885 0.6885 0.6026 0.6026 0.5164 0.4614 0.4614 0.1137 0.3644 0.3009 0.3009 0.2898 0.2529 0.2398 0.2052 0.1975 0.1884 0.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47014410 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403590.30890256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59193312 PAW double counting = 60803.10170952 -59179.48843432 entropy T*S EENTRO = -0.02359834 eigenvalues EBANDS = -2282.76676866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26054544 eV energy without entropy = -411.23694709 energy(sigma->0) = -411.25267932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15383 total energy-change (2. order) :-0.1053774E+01 (-0.2721267E-01) number of electron 674.0000010 magnetization 7.2669909 augmentation part 199.8273058 magnetization 5.8268817 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.377646 electrons x Angstroem Tr[quadrupol] -14375.239739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004172 eV added-field ion interaction -22.341825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47758E+00 rms(broyden)= 0.47756E+00 rms(prec ) = 0.50123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 14.5794 2.2287 2.2287 1.9036 1.9036 1.8855 0.9954 0.9954 0.6956 0.6956 0.6028 0.6028 0.5125 0.4512 0.4512 0.3798 0.1137 0.3060 0.2916 0.2916 0.2530 0.2421 0.2421 0.2052 0.1973 0.1856 0.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.30631701 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403599.44252554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32720794 PAW double counting = 60755.93840616 -59132.76511826 entropy T*S EENTRO = 0.01448514 eigenvalues EBANDS = -2257.85646318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.31431903 eV energy without entropy = -412.32880417 energy(sigma->0) = -412.31914741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12503 total energy-change (2. order) :-0.5495738E+00 (-0.4455455E-02) number of electron 674.0000010 magnetization 6.7583278 augmentation part 199.8598182 magnetization 5.6864591 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.408447 electrons x Angstroem Tr[quadrupol] -14375.507380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004881 eV added-field ion interaction -30.257302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33686E+00 rms(broyden)= 0.33686E+00 rms(prec ) = 0.35856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2184 14.7902 2.2464 2.2464 1.8865 1.9002 1.9002 0.9879 0.9879 0.6943 0.6943 0.6022 0.6022 0.5005 0.4241 0.4241 0.3099 0.3099 0.1137 0.3773 0.2975 0.2942 0.2942 0.2529 0.2360 0.2052 0.1975 0.1879 0.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.39013173 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403598.60780780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68824300 PAW double counting = 60735.05284210 -59112.02120383 entropy T*S EENTRO = 0.01655958 eigenvalues EBANDS = -2250.54602930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86389281 eV energy without entropy = -412.88045239 energy(sigma->0) = -412.86941267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) :-0.5934965E-01 (-0.6328400E-03) number of electron 674.0000010 magnetization 6.7103837 augmentation part 199.8732605 magnetization 5.6993757 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.403197 electrons x Angstroem Tr[quadrupol] -14375.193417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004756 eV added-field ion interaction -33.477337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29303E+00 rms(broyden)= 0.29302E+00 rms(prec ) = 0.30758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2486 15.5609 2.3213 2.3213 1.9476 1.9476 1.8490 0.9772 0.9772 0.6998 0.6998 0.6003 0.6003 0.6748 0.6748 0.5172 0.5172 0.5117 0.1137 0.3622 0.3028 0.3028 0.2899 0.2527 0.2425 0.1527 0.2052 0.1973 0.2025 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.17022136 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403593.39729477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58934254 PAW double counting = 60735.41715606 -59112.45269059 entropy T*S EENTRO = 0.01433427 eigenvalues EBANDS = -2252.42768305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92324247 eV energy without entropy = -412.93757674 energy(sigma->0) = -412.92802056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11596 total energy-change (2. order) :-0.1592414E+00 (-0.1776070E-02) number of electron 674.0000010 magnetization 5.0030114 augmentation part 199.9050021 magnetization 4.0268852 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.408128 electrons x Angstroem Tr[quadrupol] -14374.486687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004873 eV added-field ion interaction -35.104428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26373E+00 rms(broyden)= 0.26373E+00 rms(prec ) = 0.27573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 18.5367 2.2125 2.2125 2.1668 2.1668 1.7185 1.0228 1.0228 1.0152 1.0152 0.6053 0.6053 0.6441 0.6441 0.5627 0.5337 0.5337 0.1137 0.3745 0.3291 0.3035 0.3035 0.2758 0.2529 0.2425 0.2052 0.1974 0.1527 0.1870 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.54301398 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403576.93260372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35527312 PAW double counting = 60751.05511507 -59128.31618866 entropy T*S EENTRO = 0.01402772 eigenvalues EBANDS = -2266.96449307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.08248386 eV energy without entropy = -413.09651158 energy(sigma->0) = -413.08715976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12901 total energy-change (2. order) :-0.3143675E+00 (-0.3290097E-02) number of electron 674.0000010 magnetization 3.4054345 augmentation part 199.9694817 magnetization 2.6469586 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.432937 electrons x Angstroem Tr[quadrupol] -14374.301141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005483 eV added-field ion interaction -37.238392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17900E+00 rms(broyden)= 0.17899E+00 rms(prec ) = 0.19168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 20.4714 2.3209 2.3209 2.1185 2.1185 1.4759 1.3280 1.3280 1.0032 1.0032 0.6024 0.6024 0.6264 0.6264 0.5688 0.5688 0.5511 0.5250 0.1137 0.3529 0.3025 0.3025 0.3024 0.2673 0.2533 0.2397 0.2052 0.1974 0.1527 0.1874 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.40843885 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403556.99380666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87257251 PAW double counting = 60759.58361668 -59137.25241320 entropy T*S EENTRO = 0.00773417 eigenvalues EBANDS = -2284.18636544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39685136 eV energy without entropy = -413.40458554 energy(sigma->0) = -413.39942942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12204 total energy-change (2. order) :-0.1876729E+00 (-0.2133073E-02) number of electron 674.0000010 magnetization 3.1651185 augmentation part 200.0262404 magnetization 2.6920689 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.420084 electrons x Angstroem Tr[quadrupol] -14374.287908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005163 eV added-field ion interaction -34.879469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13702E+00 rms(broyden)= 0.13702E+00 rms(prec ) = 0.14935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 20.5432 2.4183 2.4183 2.0110 2.0110 1.6244 1.6244 1.2579 0.9968 0.9968 0.6929 0.6929 0.6009 0.6009 0.5815 0.5815 0.5253 0.5253 0.1137 0.3574 0.3574 0.3050 0.3050 0.2869 0.2549 0.2521 0.2418 0.2052 0.1974 0.1527 0.1874 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.76768288 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403539.77422766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52506776 PAW double counting = 60760.34974702 -59138.30291619 entropy T*S EENTRO = 0.00294584 eigenvalues EBANDS = -2303.31619557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58452424 eV energy without entropy = -413.58747008 energy(sigma->0) = -413.58550618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10945 total energy-change (2. order) :-0.9654807E-01 (-0.9469220E-03) number of electron 674.0000010 magnetization 2.6760217 augmentation part 200.0608265 magnetization 2.2747828 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.374121 electrons x Angstroem Tr[quadrupol] -14373.498702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004095 eV added-field ion interaction -29.946950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92584E-01 rms(broyden)= 0.92580E-01 rms(prec ) = 0.97820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 21.0399 2.6482 2.6482 1.8928 1.8928 1.7139 1.7139 1.2154 1.0284 1.0284 0.7310 0.7310 0.6056 0.6056 0.5989 0.5989 0.5388 0.5388 0.4742 0.1137 0.3588 0.3259 0.3044 0.3044 0.2823 0.2563 0.2537 0.2397 0.2052 0.1974 0.1527 0.1874 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.70126948 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403514.92500510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30546633 PAW double counting = 60776.21721549 -59154.40453879 entropy T*S EENTRO = 0.00144523 eigenvalues EBANDS = -2332.74029666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68107231 eV energy without entropy = -413.68251754 energy(sigma->0) = -413.68155405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11030 total energy-change (2. order) :-0.1795006E+00 (-0.8317201E-03) number of electron 674.0000010 magnetization 1.8491804 augmentation part 200.0807237 magnetization 1.5489813 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.328778 electrons x Angstroem Tr[quadrupol] -14372.855347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003162 eV added-field ion interaction -25.336463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85280E-01 rms(broyden)= 0.85278E-01 rms(prec ) = 0.90450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 21.7459 2.8164 2.8164 1.8791 1.8791 1.7158 1.7158 1.3318 1.0268 1.0268 0.7869 0.7869 0.6049 0.6049 0.6465 0.6465 0.5379 0.5379 0.5323 0.1137 0.3700 0.3551 0.3049 0.3049 0.2896 0.2645 0.2530 0.2398 0.1527 0.2203 0.2052 0.1974 0.1874 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.31268942 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403493.52601545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03642943 PAW double counting = 60778.49531733 -59156.74787873 entropy T*S EENTRO = 0.00030446 eigenvalues EBANDS = -2358.59479106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86057289 eV energy without entropy = -413.86087735 energy(sigma->0) = -413.86067437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11398 total energy-change (2. order) :-0.1020778E+00 (-0.9126545E-03) number of electron 674.0000010 magnetization 1.0435836 augmentation part 200.0954044 magnetization 0.8993152 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.281915 electrons x Angstroem Tr[quadrupol] -14372.199882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002325 eV added-field ion interaction -20.883979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73699E-01 rms(broyden)= 0.73696E-01 rms(prec ) = 0.80098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 22.3599 2.8937 2.8937 1.8923 1.8923 1.7006 1.7006 1.6750 0.9847 0.9847 0.8240 0.8240 0.6987 0.6987 0.6046 0.6046 0.5340 0.5340 0.5559 0.4424 0.1137 0.3562 0.3110 0.3048 0.3048 0.2824 0.2556 0.2516 0.2408 0.2052 0.1974 0.1527 0.1874 0.1713 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.76601044 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403471.15704493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84514650 PAW double counting = 60770.35618644 -59148.56234492 entropy T*S EENTRO = -0.00106740 eigenvalues EBANDS = -2385.37290857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96265072 eV energy without entropy = -413.96158332 energy(sigma->0) = -413.96229492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) :-0.7534298E-01 (-0.8766004E-03) number of electron 674.0000010 magnetization 0.3962989 augmentation part 200.1027774 magnetization 0.4008361 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.241899 electrons x Angstroem Tr[quadrupol] -14371.592048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001712 eV added-field ion interaction -17.197913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61032E-01 rms(broyden)= 0.61030E-01 rms(prec ) = 0.70677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 22.7783 3.0977 3.0977 2.3058 1.9053 1.9053 1.6233 1.6233 0.8777 0.8777 0.8292 0.8292 0.8137 0.8137 0.6038 0.6038 0.6724 0.5384 0.5384 0.5299 0.1137 0.3702 0.3451 0.3057 0.3057 0.2945 0.2689 0.2530 0.2460 0.2411 0.2052 0.1974 0.1527 0.1874 0.1716 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.45268977 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403451.74366672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70202458 PAW double counting = 60760.12486207 -59138.24111651 entropy T*S EENTRO = -0.00132673 eigenvalues EBANDS = -2408.49483185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03799370 eV energy without entropy = -414.03666697 energy(sigma->0) = -414.03755145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12122 total energy-change (2. order) :-0.1241000E+00 (-0.1586003E-02) number of electron 674.0000010 magnetization 0.1283784 augmentation part 200.1136374 magnetization 0.2458670 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.173348 electrons x Angstroem Tr[quadrupol] -14370.262954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000879 eV added-field ion interaction -11.289847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52290E-01 rms(broyden)= 0.52288E-01 rms(prec ) = 0.58386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 22.8733 3.2319 3.2319 2.6165 1.9144 1.9144 1.6043 1.6043 1.0907 0.9306 0.9306 0.8501 0.8501 0.6036 0.6036 0.6810 0.6810 0.5376 0.5376 0.5454 0.4788 0.1137 0.3626 0.3381 0.3058 0.3058 0.2924 0.2661 0.2534 0.2437 0.2410 0.2052 0.1974 0.1527 0.1874 0.1715 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36158810 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403417.90431201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48914613 PAW double counting = 60756.14522783 -59134.16342939 entropy T*S EENTRO = -0.00081553 eigenvalues EBANDS = -2448.25287058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16209375 eV energy without entropy = -414.16127821 energy(sigma->0) = -414.16182190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11859 total energy-change (2. order) :-0.1041405E+00 (-0.1187694E-02) number of electron 674.0000010 magnetization -0.0245417 augmentation part 200.1227077 magnetization 0.1220984 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.107951 electrons x Angstroem Tr[quadrupol] -14368.979229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -6.386445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42919E-01 rms(broyden)= 0.42917E-01 rms(prec ) = 0.45974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 22.9530 4.3306 2.7496 2.7496 1.9162 1.9162 1.5848 1.5848 1.5540 0.9697 0.9697 0.8531 0.8531 0.7073 0.7073 0.6039 0.6039 0.5364 0.5364 0.5983 0.5364 0.1137 0.3756 0.3609 0.3169 0.3045 0.3045 0.2900 0.2650 0.2533 0.2410 0.2410 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.26552841 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403388.20203185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.31533601 PAW double counting = 60762.91190676 -59140.94846344 entropy T*S EENTRO = -0.00073251 eigenvalues EBANDS = -2482.77114929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.26623421 eV energy without entropy = -414.26550170 energy(sigma->0) = -414.26599004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12144 total energy-change (2. order) :-0.1019181E+00 (-0.1237928E-02) number of electron 674.0000010 magnetization -0.0623458 augmentation part 200.1332323 magnetization 0.0696031 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.043015 electrons x Angstroem Tr[quadrupol] -14367.628211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -1.774752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39693E-01 rms(broyden)= 0.39691E-01 rms(prec ) = 0.41676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 22.9545 5.4644 2.7584 2.7584 1.9116 1.9116 1.7355 1.6047 1.6047 0.8878 0.8878 0.9223 0.9223 0.7420 0.7420 0.6037 0.6037 0.6222 0.5361 0.5361 0.5463 0.5463 0.1137 0.3771 0.3464 0.3048 0.3048 0.3053 0.2849 0.2605 0.2532 0.2413 0.2413 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87750819 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403358.56333274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.14601216 PAW double counting = 60773.50452283 -59151.61161177 entropy T*S EENTRO = -0.00085491 eigenvalues EBANDS = -2516.88376778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36815232 eV energy without entropy = -414.36729741 energy(sigma->0) = -414.36786735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.5303838E-01 (-0.5643286E-03) number of electron 674.0000010 magnetization -0.0103069 augmentation part 200.1376603 magnetization 0.0897397 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.019098 electrons x Angstroem Tr[quadrupol] -14366.909421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.617021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31409E-01 rms(broyden)= 0.31408E-01 rms(prec ) = 0.33284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 22.8505 7.2003 2.8953 2.8953 1.9092 1.9092 1.8399 1.6262 1.6262 0.9186 0.9186 0.9255 0.8399 0.8399 0.7806 0.7806 0.6037 0.6037 0.5358 0.5358 0.6191 0.5661 0.1137 0.3974 0.3600 0.3190 0.3068 0.3068 0.2935 0.2767 0.2589 0.2534 0.2407 0.2407 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03528288 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403344.46138712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06648204 PAW double counting = 60775.70433291 -59153.81790746 entropy T*S EENTRO = -0.00097153 eigenvalues EBANDS = -2532.11039412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42119070 eV energy without entropy = -414.42021917 energy(sigma->0) = -414.42086686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11705 total energy-change (2. order) :-0.6558756E-01 (-0.5979393E-03) number of electron 674.0000010 magnetization 0.0859928 augmentation part 200.1391507 magnetization 0.1307206 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.006416 electrons x Angstroem Tr[quadrupol] -14366.256385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.188160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22438E-01 rms(broyden)= 0.22437E-01 rms(prec ) = 0.24779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 22.6610 8.7816 2.9449 2.9449 1.9089 1.9089 1.7252 1.7252 1.4237 1.4237 0.9085 0.9085 0.8406 0.8406 0.8512 0.6038 0.6038 0.6823 0.6823 0.5358 0.5358 0.5963 0.5346 0.1137 0.3772 0.3495 0.3142 0.3050 0.3050 0.2919 0.2683 0.2537 0.2491 0.2410 0.2410 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46415353 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403333.65267999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.99137226 PAW double counting = 60776.29588378 -59154.40424572 entropy T*S EENTRO = -0.00107864 eigenvalues EBANDS = -2543.34355519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48677826 eV energy without entropy = -414.48569962 energy(sigma->0) = -414.48641871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.4693359E-01 (-0.1380646E-03) number of electron 674.0000010 magnetization 0.1038789 augmentation part 200.1351999 magnetization 0.1096119 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.005036 electrons x Angstroem Tr[quadrupol] -14365.985105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.132647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17204E-01 rms(broyden)= 0.17204E-01 rms(prec ) = 0.19141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 22.5666 9.9630 3.0152 3.0152 1.9094 1.9094 1.9985 1.9985 1.4155 1.4155 0.9163 0.9163 0.8603 0.8603 0.8940 0.7010 0.7010 0.6039 0.6039 0.6564 0.5364 0.5364 0.5414 0.1137 0.4090 0.3689 0.3396 0.3147 0.3054 0.3054 0.2885 0.2659 0.2529 0.2499 0.2407 0.2407 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51966693 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403330.40080366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.95321597 PAW double counting = 60777.65377145 -59155.75795441 entropy T*S EENTRO = -0.00118155 eigenvalues EBANDS = -2546.66379829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53371185 eV energy without entropy = -414.53253030 energy(sigma->0) = -414.53331800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10680 total energy-change (2. order) :-0.4631116E-01 (-0.6728100E-04) number of electron 674.0000010 magnetization 0.0600872 augmentation part 200.1305368 magnetization 0.0521580 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.013907 electrons x Angstroem Tr[quadrupol] -14365.920934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.366314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12797E-01 rms(broyden)= 0.12797E-01 rms(prec ) = 0.14469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 22.5050 10.6021 3.1139 3.1139 1.9111 1.9111 2.0541 2.0541 1.4712 1.4712 0.8773 0.8773 0.9024 0.9024 0.8960 0.7501 0.7501 0.7589 0.6038 0.6038 0.5357 0.5357 0.5404 0.5404 0.1137 0.3886 0.3594 0.3284 0.3049 0.3049 0.3087 0.2880 0.2656 0.2533 0.2478 0.2408 0.2408 0.1527 0.2052 0.1974 0.1874 0.1715 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28599516 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403331.12971556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92437491 PAW double counting = 60778.04105803 -59156.14127803 entropy T*S EENTRO = -0.00116740 eigenvalues EBANDS = -2545.72266183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58002301 eV energy without entropy = -414.57885561 energy(sigma->0) = -414.57963388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10675 total energy-change (2. order) :-0.2604490E-01 (-0.3685326E-04) number of electron 674.0000010 magnetization 0.0226182 augmentation part 200.1275580 magnetization 0.0222490 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.030404 electrons x Angstroem Tr[quadrupol] -14366.008029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -0.800865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85746E-02 rms(broyden)= 0.85738E-02 rms(prec ) = 0.95962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 22.5074 10.9277 3.1755 3.1755 1.9115 1.9115 2.0672 2.0672 1.4469 1.4469 1.1253 0.8830 0.8830 0.8462 0.8462 0.8648 0.8648 0.6037 0.6037 0.6675 0.6675 0.5360 0.5360 0.5213 0.4737 0.1137 0.3713 0.3543 0.3277 0.3056 0.3056 0.3026 0.2878 0.2655 0.2532 0.2477 0.2407 0.2407 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85142306 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403334.19554783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91382227 PAW double counting = 60776.80039605 -59154.88945086 entropy T*S EENTRO = -0.00109857 eigenvalues EBANDS = -2542.24898373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60606792 eV energy without entropy = -414.60496934 energy(sigma->0) = -414.60570172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.1616902E-01 (-0.1974897E-04) number of electron 674.0000010 magnetization -0.0376979 augmentation part 200.1258702 magnetization -0.0305251 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.042649 electrons x Angstroem Tr[quadrupol] -14365.975218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.904866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69732E-02 rms(broyden)= 0.69726E-02 rms(prec ) = 0.78438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 22.9335 10.1690 2.6212 2.6212 1.7624 1.7624 1.8927 1.8927 1.4547 1.4547 1.0138 1.0138 0.8473 0.6870 0.6870 0.6485 0.6485 0.6480 0.5016 0.5016 0.4124 0.4033 0.3576 0.3500 0.1511 0.1677 0.1709 0.3057 0.1926 0.1996 0.2059 0.2215 0.2215 0.2944 0.2772 0.2772 0.2427 0.2427 0.2522 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74739523 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403336.74343123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.90813618 PAW double counting = 60776.07324299 -59154.15765188 entropy T*S EENTRO = -0.00105490 eigenvalues EBANDS = -2537.61224503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62223693 eV energy without entropy = -414.62118203 energy(sigma->0) = -414.62188530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.1073830E-01 (-0.2972519E-04) number of electron 674.0000010 magnetization -0.0585294 augmentation part 200.1221228 magnetization -0.0412542 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.067931 electrons x Angstroem Tr[quadrupol] -14366.069452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -6.045688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79657E-02 rms(broyden)= 0.79643E-02 rms(prec ) = 0.10201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 22.9807 10.5559 2.7227 2.7227 2.0747 2.0747 1.7828 1.7828 1.4392 1.4392 1.0322 1.0322 0.8995 0.6715 0.6715 0.6749 0.6749 0.6426 0.5082 0.5082 0.4718 0.4391 0.3794 0.3669 0.3405 0.1557 0.1706 0.1677 0.1949 0.1949 0.1961 0.2051 0.3098 0.2752 0.2752 0.2867 0.2568 0.2533 0.2443 0.2443 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.60649158 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403342.41788689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91826770 PAW double counting = 60774.59478513 -59152.67329416 entropy T*S EENTRO = -0.00103650 eigenvalues EBANDS = -2528.82367380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63297523 eV energy without entropy = -414.63193873 energy(sigma->0) = -414.63262973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9435 total energy-change (2. order) :-0.1066438E-01 (-0.8694976E-05) number of electron 674.0000010 magnetization -0.0533854 augmentation part 200.1196775 magnetization -0.0331137 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.075874 electrons x Angstroem Tr[quadrupol] -14366.070022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -7.431703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55172E-02 rms(broyden)= 0.55168E-02 rms(prec ) = 0.71255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 23.0581 11.3671 3.2557 2.6292 1.7717 1.7717 2.0454 2.0454 1.5597 1.5597 1.0395 0.9940 0.9940 0.6944 0.6944 0.7958 0.6791 0.6791 0.5726 0.5056 0.5056 0.4416 0.4416 0.1470 0.3638 0.3565 0.3413 0.1678 0.1705 0.1876 0.1876 0.1967 0.2053 0.3073 0.2867 0.2752 0.2752 0.2567 0.2371 0.2518 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.22044296 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403344.16710557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91479123 PAW double counting = 60775.00974750 -59153.08784503 entropy T*S EENTRO = -0.00108837 eigenvalues EBANDS = -2525.69595403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64363961 eV energy without entropy = -414.64255123 energy(sigma->0) = -414.64327681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8930 total energy-change (2. order) :-0.4893271E-02 (-0.6674302E-05) number of electron 674.0000010 magnetization -0.0285770 augmentation part 200.1180343 magnetization -0.0119802 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.081782 electrons x Angstroem Tr[quadrupol] -14366.097747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -8.254362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35139E-02 rms(broyden)= 0.35135E-02 rms(prec ) = 0.37044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 23.0297 11.7540 3.5588 2.5240 1.7605 1.7605 1.9273 1.9273 1.6981 1.6981 0.9398 0.9398 1.0126 0.9847 0.7213 0.7213 0.6810 0.6810 0.5818 0.5529 0.5150 0.5150 0.4318 0.1293 0.3755 0.3624 0.3524 0.1678 0.1710 0.1806 0.1806 0.3238 0.3073 0.1970 0.2054 0.2863 0.2718 0.2718 0.2365 0.2516 0.2447 0.2447 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.39775666 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403345.76927216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91557459 PAW double counting = 60774.94703966 -59153.02361744 entropy T*S EENTRO = -0.00110341 eigenvalues EBANDS = -2523.27828247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64853288 eV energy without entropy = -414.64742946 energy(sigma->0) = -414.64816507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7070 total energy-change (2. order) :-0.1070883E-02 (-0.1955305E-05) number of electron 674.0000010 magnetization -0.0091469 augmentation part 200.1181074 magnetization 0.0009271 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.085051 electrons x Angstroem Tr[quadrupol] -14366.111397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -8.584304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24082E-02 rms(broyden)= 0.24079E-02 rms(prec ) = 0.28686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5322 22.9769 11.8760 3.8946 2.4927 1.7839 1.7839 1.8786 1.8786 1.6534 1.5101 1.5101 1.0223 1.0223 1.0500 0.7040 0.7040 0.7300 0.6630 0.6630 0.6191 0.5464 0.5166 0.5166 0.3979 0.3754 0.3612 0.3526 0.1483 0.1765 0.1765 0.1707 0.1676 0.1967 0.2054 0.3154 0.3014 0.2880 0.2880 0.2714 0.2523 0.2439 0.2439 0.2452 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06779912 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403346.50369156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91701462 PAW double counting = 60774.62635066 -59152.70321345 entropy T*S EENTRO = -0.00111157 eigenvalues EBANDS = -2522.21612329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64960376 eV energy without entropy = -414.64849219 energy(sigma->0) = -414.64923324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6735 total energy-change (2. order) :-0.6954444E-03 (-0.1379798E-05) number of electron 674.0000010 magnetization -0.0101751 augmentation part 200.1183510 magnetization -0.0051014 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.088824 electrons x Angstroem Tr[quadrupol] -14366.156048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction -8.700138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25052E-02 rms(broyden)= 0.25049E-02 rms(prec ) = 0.34064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 16.0826 10.0757 3.8896 2.6903 1.8885 1.8885 1.8750 1.8750 1.8253 0.9493 0.9493 0.9386 0.9386 0.6533 0.6533 0.7159 0.7159 0.5692 0.5492 0.5492 0.4165 0.1534 0.1534 0.1673 0.1718 0.1857 0.1968 0.3639 0.3601 0.3443 0.3443 0.3174 0.3003 0.3003 0.2673 0.2547 0.2406 0.2406 0.2467 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95194547 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403347.53116386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91852497 PAW double counting = 60774.02520580 -59152.10049576 entropy T*S EENTRO = -0.00112179 eigenvalues EBANDS = -2521.07656574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65029920 eV energy without entropy = -414.64917742 energy(sigma->0) = -414.64992528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6535 total energy-change (2. order) : 0.2428005E-04 (-0.8346176E-06) number of electron 674.0000010 magnetization 0.0000888 augmentation part 200.1186662 magnetization 0.0047508 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.091162 electrons x Angstroem Tr[quadrupol] -14366.193623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -8.929102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17809E-02 rms(broyden)= 0.17805E-02 rms(prec ) = 0.22247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 15.9265 11.3975 4.0944 2.7234 1.8999 1.8999 2.0269 1.7776 1.7776 1.1271 1.1271 0.8628 0.8628 0.7379 0.7379 0.6425 0.6425 0.6902 0.5540 0.5276 0.5117 0.1399 0.3931 0.1610 0.1668 0.1727 0.1802 0.1974 0.3612 0.3612 0.3408 0.3208 0.3024 0.3024 0.2936 0.2683 0.2539 0.2407 0.2407 0.2466 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.72296982 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403348.30235270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91932434 PAW double counting = 60773.54073763 -59151.61484775 entropy T*S EENTRO = -0.00110479 eigenvalues EBANDS = -2520.07837319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65027492 eV energy without entropy = -414.64917014 energy(sigma->0) = -414.64990666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6744 total energy-change (2. order) :-0.9378138E-03 (-0.9652870E-06) number of electron 674.0000010 magnetization -0.0016366 augmentation part 200.1183757 magnetization 0.0004317 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.093359 electrons x Angstroem Tr[quadrupol] -14366.218651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction -8.865750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17786E-02 rms(broyden)= 0.17783E-02 rms(prec ) = 0.23419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 16.4650 11.7581 4.2487 2.7039 1.9412 1.9412 1.9062 1.7712 1.7712 1.1668 1.1668 0.9825 0.9825 0.8761 0.6510 0.6510 0.7090 0.7090 0.5494 0.5494 0.5537 0.3953 0.1446 0.1626 0.1663 0.1729 0.1799 0.1975 0.3598 0.3598 0.3446 0.3229 0.3008 0.3008 0.3053 0.2270 0.2689 0.2561 0.2399 0.2486 0.2459 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.78630933 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403348.87254753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92030853 PAW double counting = 60773.49652995 -59151.56948285 entropy T*S EENTRO = -0.00112348 eigenvalues EBANDS = -2519.57457840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65121274 eV energy without entropy = -414.65008926 energy(sigma->0) = -414.65083825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5951 total energy-change (2. order) :-0.2916648E-03 (-0.2906932E-06) number of electron 674.0000010 magnetization -0.0096234 augmentation part 200.1182457 magnetization -0.0078146 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.094547 electrons x Angstroem Tr[quadrupol] -14366.251040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction -8.696520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10011E-02 rms(broyden)= 0.10006E-02 rms(prec ) = 0.13995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 16.4657 11.6894 4.4985 2.6955 1.9451 1.9451 1.9328 1.9328 1.7055 1.7055 1.1184 1.1184 0.8538 0.8538 0.7488 0.7488 0.6612 0.6612 0.5630 0.5630 0.5625 0.4787 0.3928 0.1427 0.3596 0.3596 0.3439 0.1599 0.1669 0.1728 0.1801 0.1975 0.3161 0.3061 0.3061 0.2940 0.2124 0.2687 0.2599 0.2405 0.2469 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95553272 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403349.32503903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92089047 PAW double counting = 60773.43533151 -59151.50849586 entropy T*S EENTRO = -0.00112204 eigenvalues EBANDS = -2519.29197388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65150440 eV energy without entropy = -414.65038237 energy(sigma->0) = -414.65113039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6208 total energy-change (2. order) :-0.2490052E-03 (-0.3305096E-06) number of electron 674.0000010 magnetization -0.0095894 augmentation part 200.1184264 magnetization -0.0067418 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.096365 electrons x Angstroem Tr[quadrupol] -14366.296013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction -8.576206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74080E-03 rms(broyden)= 0.74004E-03 rms(prec ) = 0.79090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 16.4653 11.7361 4.5826 2.7232 1.9559 1.9559 2.3705 1.7155 1.7155 1.7684 1.1430 1.1430 0.9553 0.9553 0.7597 0.7597 0.6197 0.6197 0.6034 0.5624 0.5624 0.5652 0.1327 0.3913 0.3682 0.3682 0.3669 0.1563 0.1673 0.1721 0.1825 0.1976 0.2111 0.3392 0.3238 0.3027 0.3027 0.2959 0.2687 0.2585 0.2404 0.2426 0.2453 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07583727 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403349.98583180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92143889 PAW double counting = 60773.20100102 -59151.27463645 entropy T*S EENTRO = -0.00111608 eigenvalues EBANDS = -2518.75181796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65175341 eV energy without entropy = -414.65063733 energy(sigma->0) = -414.65138138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5854 total energy-change (2. order) :-0.1635840E-03 (-0.3785594E-06) number of electron 674.0000010 magnetization -0.0081089 augmentation part 200.1185662 magnetization -0.0053905 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.094354 electrons x Angstroem Tr[quadrupol] -14366.556379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction -3.611438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27689E-02 rms(broyden)= 0.27686E-02 rms(prec ) = 0.40619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 13.3508 10.1733 4.5814 2.3651 2.3651 2.0643 2.0643 1.5158 1.5158 1.4490 0.7356 0.7356 0.7819 0.7819 0.7774 0.6685 0.6685 0.5446 0.5446 0.0364 0.5294 0.1524 0.3877 0.1672 0.1716 0.1858 0.3673 0.3505 0.2190 0.3317 0.3197 0.3121 0.3121 0.2874 0.3044 0.2670 0.2405 0.2420 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04061621 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403350.32789769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92179994 PAW double counting = 60773.15784487 -59151.23188325 entropy T*S EENTRO = -0.00110422 eigenvalues EBANDS = -2523.37466456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65191699 eV energy without entropy = -414.65081278 energy(sigma->0) = -414.65154892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3582 total energy-change (2. order) : 0.2016873E-04 (-0.5877760E-07) number of electron 674.0000010 magnetization -0.0082343 augmentation part 200.1185587 magnetization -0.0057658 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.093335 electrons x Angstroem Tr[quadrupol] -14366.670451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction -1.344650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29012E-02 rms(broyden)= 0.29010E-02 rms(prec ) = 0.43037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 13.3649 10.1926 4.5867 2.3869 2.3869 2.0520 2.0520 1.5264 1.5264 1.4455 0.8046 0.8046 0.8222 0.8222 0.7611 0.6549 0.6549 0.5162 0.5162 0.0146 0.5545 0.4178 0.1525 0.3530 0.3530 0.3638 0.3638 0.1671 0.1716 0.1859 0.2097 0.3150 0.3150 0.2974 0.3040 0.2665 0.2665 0.2388 0.2436 0.2436 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30740974 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403350.33187986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92186382 PAW double counting = 60773.20042532 -59151.27451534 entropy T*S EENTRO = -0.00110474 eigenvalues EBANDS = -2525.63746749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65189682 eV energy without entropy = -414.65079208 energy(sigma->0) = -414.65152858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2293 total energy-change (2. order) : 0.2195788E-04 (-0.2010944E-08) number of electron 674.0000010 magnetization -0.0065227 augmentation part 200.1185449 magnetization -0.0040545 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.093240 electrons x Angstroem Tr[quadrupol] -14366.728164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction -0.230508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24208E-02 rms(broyden)= 0.24206E-02 rms(prec ) = 0.35924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 13.3620 10.1785 4.6994 2.4402 2.4402 2.1444 2.1444 1.5243 1.5243 1.5036 0.9020 0.9020 0.8704 0.8704 0.7720 0.6037 0.6037 0.6214 0.6214 0.0567 0.5592 0.5161 0.4213 0.1523 0.1671 0.1716 0.3898 0.1864 0.2061 0.3708 0.3553 0.3330 0.3120 0.3061 0.3061 0.3002 0.2695 0.2579 0.2393 0.2444 0.2444 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42155268 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403350.35331327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92188612 PAW double counting = 60773.20656939 -59151.28069269 entropy T*S EENTRO = -0.00110710 eigenvalues EBANDS = -2526.73014169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65187487 eV energy without entropy = -414.65076776 energy(sigma->0) = -414.65150583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5350 total energy-change (2. order) :-0.3542643E-04 (-0.1997777E-06) number of electron 674.0000010 magnetization -0.0056517 augmentation part 200.1184292 magnetization -0.0036421 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.094849 electrons x Angstroem Tr[quadrupol] -14366.765619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 0.331500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54191E-03 rms(broyden)= 0.54042E-03 rms(prec ) = 0.60276E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 13.4224 10.1673 4.8010 2.5412 2.5412 2.1885 2.1885 1.5272 1.5272 1.5942 0.8981 0.8981 0.9333 0.9333 0.5993 0.5993 0.7753 0.6641 0.5850 0.5850 0.0469 0.5563 0.4287 0.1525 0.3965 0.1716 0.1671 0.1870 0.3781 0.3503 0.3503 0.2044 0.3133 0.3133 0.3087 0.3024 0.2854 0.2679 0.2361 0.2533 0.2448 0.2448 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98355189 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403350.51390602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92212175 PAW double counting = 60773.25121211 -59151.32557585 entropy T*S EENTRO = -0.00111784 eigenvalues EBANDS = -2527.13156804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65191029 eV energy without entropy = -414.65079245 energy(sigma->0) = -414.65153768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4418 total energy-change (2. order) :-0.9852892E-04 (-0.1160575E-06) number of electron 674.0000010 magnetization -0.0022260 augmentation part 200.1184083 magnetization -0.0005520 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.096001 electrons x Angstroem Tr[quadrupol] -14366.788931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 0.621955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10732E-02 rms(broyden)= 0.10726E-02 rms(prec ) = 0.15351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 13.5186 10.4651 5.0383 2.9567 2.5339 2.2039 2.2039 1.5267 1.5267 1.6316 0.9038 0.9038 0.9547 0.9547 0.8700 0.6115 0.6115 0.7449 0.5949 0.5949 0.0474 0.5504 0.5193 0.4348 0.1525 0.3951 0.3778 0.3526 0.3526 0.1671 0.1716 0.1810 0.1885 0.2086 0.3201 0.3055 0.3055 0.3010 0.2691 0.2586 0.2417 0.2417 0.2478 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27399962 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403350.65787304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92218744 PAW double counting = 60773.29303611 -59151.36789949 entropy T*S EENTRO = -0.00111824 eigenvalues EBANDS = -2527.27771293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65200882 eV energy without entropy = -414.65089058 energy(sigma->0) = -414.65163608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4225 total energy-change (2. order) :-0.9371906E-04 (-0.1062121E-06) number of electron 674.0000010 magnetization -0.0023491 augmentation part 200.1183554 magnetization -0.0014585 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.096978 electrons x Angstroem Tr[quadrupol] -14366.797358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 0.628283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12364E-02 rms(broyden)= 0.12360E-02 rms(prec ) = 0.18276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 11.5815 8.3608 5.0895 2.7396 2.0291 2.0291 1.8179 1.2818 1.1500 0.9708 0.9708 0.7933 0.7933 0.8302 0.8302 0.6696 0.6443 0.5462 0.5462 0.0265 0.4338 0.4338 0.2956 0.2956 0.3684 0.3620 0.1672 0.1718 0.1878 0.1914 0.1914 0.3307 0.3186 0.3026 0.2715 0.2365 0.2465 0.2465 0.2508 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28032259 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403350.79934183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92235669 PAW double counting = 60773.35013832 -59151.42512778 entropy T*S EENTRO = -0.00111938 eigenvalues EBANDS = -2527.14270286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65210254 eV energy without entropy = -414.65098316 energy(sigma->0) = -414.65172941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3031 total energy-change (2. order) :-0.4448652E-04 (-0.3492158E-07) number of electron 674.0000010 magnetization -0.0021115 augmentation part 200.1183670 magnetization -0.0013007 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.097524 electrons x Angstroem Tr[quadrupol] -14366.788513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction 0.340847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98552E-03 rms(broyden)= 0.98499E-03 rms(prec ) = 0.14646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 11.5858 8.2097 5.7596 2.8205 2.0252 2.0252 1.8280 1.3995 1.1522 0.9915 0.9915 0.8636 0.8636 0.8176 0.8176 0.6699 0.6393 0.5697 0.5697 0.0267 0.5557 0.4210 0.4210 0.3045 0.3045 0.3595 0.3485 0.1672 0.1718 0.1815 0.1886 0.2002 0.3275 0.3185 0.3027 0.2702 0.2361 0.2582 0.2462 0.2462 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99288334 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403350.88247307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92234951 PAW double counting = 60773.35561821 -59151.43083176 entropy T*S EENTRO = -0.00111801 eigenvalues EBANDS = -2526.77194696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65214703 eV energy without entropy = -414.65102901 energy(sigma->0) = -414.65177436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2863 total energy-change (2. order) :-0.1983062E-04 (-0.2480339E-07) number of electron 674.0000010 magnetization -0.0009410 augmentation part 200.1183776 magnetization -0.0002182 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.097977 electrons x Angstroem Tr[quadrupol] -14366.780121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction 0.050106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63010E-03 rms(broyden)= 0.62926E-03 rms(prec ) = 0.93031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 11.6000 7.9192 6.3248 2.8272 2.0137 2.0137 1.9124 1.5908 1.2030 0.9990 0.9990 0.9088 0.9088 0.8270 0.8270 0.7413 0.6606 0.5705 0.5705 0.5973 0.0247 0.5055 0.4396 0.3841 0.3597 0.2915 0.2915 0.1670 0.1717 0.1815 0.1886 0.3326 0.2000 0.3171 0.3027 0.2948 0.2736 0.2367 0.2605 0.2530 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70214005 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403350.97501390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92245031 PAW double counting = 60773.32646746 -59151.40147993 entropy T*S EENTRO = -0.00111641 eigenvalues EBANDS = -2526.38898614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65216686 eV energy without entropy = -414.65105045 energy(sigma->0) = -414.65179472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3009 total energy-change (2. order) :-0.1672404E-04 (-0.2928920E-07) number of electron 674.0000010 magnetization -0.0013557 augmentation part 200.1183678 magnetization -0.0009698 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.098499 electrons x Angstroem Tr[quadrupol] -14366.769712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -0.243509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57460E-03 rms(broyden)= 0.57369E-03 rms(prec ) = 0.85138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 11.7180 7.3866 7.3866 2.9037 2.0702 2.0702 2.0187 1.7291 1.1590 0.9822 0.9822 1.0607 0.8932 0.8932 0.8571 0.8571 0.6628 0.6176 0.6176 0.0247 0.5910 0.5483 0.4425 0.4099 0.3700 0.3700 0.2730 0.2730 0.1669 0.1717 0.1812 0.1887 0.3267 0.3228 0.2005 0.3029 0.2758 0.2730 0.2370 0.2468 0.2468 0.2529 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40852169 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403351.03887988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92251909 PAW double counting = 60773.31846322 -59151.39336618 entropy T*S EENTRO = -0.00111725 eigenvalues EBANDS = -2526.03169597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65218358 eV energy without entropy = -414.65106633 energy(sigma->0) = -414.65181116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2983 total energy-change (2. order) :-0.1284614E-04 (-0.3170471E-07) number of electron 674.0000010 magnetization -0.0004993 augmentation part 200.1183863 magnetization -0.0000812 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.098789 electrons x Angstroem Tr[quadrupol] -14366.758306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -0.538972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23161E-03 rms(broyden)= 0.22933E-03 rms(prec ) = 0.32985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 11.7170 7.5147 7.5147 2.9389 2.2226 2.0193 2.0193 1.9204 1.1710 1.0746 1.0746 0.9582 0.9582 0.9365 0.9365 0.8279 0.6988 0.6988 0.0239 0.6258 0.5311 0.5311 0.5374 0.4182 0.3965 0.2736 0.2736 0.3588 0.3355 0.3355 0.1669 0.1717 0.1819 0.1888 0.2006 0.3254 0.3022 0.2369 0.2762 0.2727 0.2469 0.2469 0.2531 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11305694 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403351.07821010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92250979 PAW double counting = 60773.30276050 -59151.37759159 entropy T*S EENTRO = -0.00111548 eigenvalues EBANDS = -2525.69697818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65219643 eV energy without entropy = -414.65108094 energy(sigma->0) = -414.65182460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2780 total energy-change (2. order) :-0.6153838E-05 (-0.2015840E-07) number of electron 674.0000010 magnetization -0.0004993 augmentation part 200.1183863 magnetization -0.0000812 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.099020 electrons x Angstroem Tr[quadrupol] -14366.745271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction -0.835669 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81635842 Ewald energy TEWEN = 353432.21273839 -Hartree energ DENC = -403351.09835295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92251079 PAW double counting = 60773.30538992 -59151.38013347 entropy T*S EENTRO = -0.00111546 eigenvalues EBANDS = -2525.38023154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65220258 eV energy without entropy = -414.65108712 energy(sigma->0) = -414.65183076 -------------------------------------------------------------------------------------------------------- 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 -73.8815 2 -73.8701 3 -73.8761 4 -73.8857 5 -73.8804 6 -73.8835 7 -73.8801 8 -73.8820 9 -73.8896 10 -73.8706 11 -73.8809 12 -73.8684 13 -73.8859 14 -73.8800 15 -73.8859 16 -73.8758 17 -74.3942 18 -74.4075 19 -74.3888 20 -74.3949 21 -74.3919 22 -74.4029 23 -74.3852 24 -74.4116 25 -74.3969 26 -74.3942 27 -74.3987 28 -74.3920 29 -74.4070 30 -74.4014 31 -74.4008 32 -74.4044 33 -74.4108 34 -74.3914 35 -74.4220 36 -74.3980 37 -74.3918 38 -74.3841 39 -74.3961 40 -74.3967 41 -74.3956 42 -74.3929 43 -74.4017 44 -74.3944 45 -74.3794 46 -74.3974 47 -74.4237 48 -74.3868 49 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71816 E6 (eV) : -19.9464 E8 (eV) : -17.7718 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389015.42923388311.42088************ -429.37744 -170.18474 27.30820 Hartree399263.23085398738.35667************ -285.26447 -158.81094 42.22488 E(xc) -2989.02847 -2989.58640 -3007.38595 -0.62409 -0.15926 -0.11530 Local ************************806383.58701 696.22882 331.47790 -73.30810 n-local 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-0.006156 -0.011209 8.23044 1.56235 0.02717 0.001275 0.002141 -0.002744 6.84665 3.96359 0.02158 -0.002962 0.001147 -0.004162 5.45942 1.56319 0.02589 0.002402 -0.001073 -0.005136 4.07263 3.96394 0.01742 0.003733 0.000882 -0.014384 12.38695 7.16134 2.31799 0.001930 -0.003297 -0.003847 11.00301 4.75751 2.31924 -0.001217 -0.000790 -0.013453 9.61816 7.16423 2.31519 -0.005107 0.003179 -0.003108 13.77237 4.75994 2.30694 0.009613 0.002368 0.005982 11.00305 9.56059 2.32335 -0.003783 0.000471 0.005026 4.07666 2.36090 2.31967 -0.007983 -0.005550 -0.021844 8.23465 9.56526 2.31535 -0.001345 0.008689 -0.012417 12.39195 2.35636 2.32155 0.004416 0.004196 0.003997 8.23209 4.75976 2.31363 -0.002507 0.004561 -0.006180 6.84276 7.16099 2.31511 0.004042 0.003377 -0.000105 5.45845 4.75799 2.30736 -0.004894 0.008571 -0.000083 15.15949 7.15910 2.31790 0.005288 -0.004540 0.001091 9.61888 2.35472 2.32229 -0.000037 0.002184 -0.003785 13.77230 9.56032 2.32724 0.005485 0.000626 -0.003911 6.84540 2.35863 2.32252 -0.002978 -0.002395 -0.007719 16.54650 9.55445 2.33581 0.002517 -0.005494 0.002226 5.46155 3.15171 4.57494 -0.017250 -0.000031 -0.039071 4.06765 5.55151 4.55376 0.011556 0.006702 -0.001212 2.68133 3.15101 4.57171 0.016176 0.007344 0.007261 12.38308 5.55006 4.56957 0.001305 0.001879 -0.012486 6.84553 0.75526 4.58765 0.005633 0.007283 -0.011525 11.00132 7.95614 4.58222 0.001264 0.000836 -0.015781 4.07235 0.75830 4.58266 -0.001510 -0.005690 -0.015979 13.77340 7.96181 4.57761 -0.002210 -0.009056 -0.002855 9.62164 5.55257 4.56764 -0.012042 0.001944 -0.005183 8.24152 3.14961 4.57105 -0.013244 0.012737 0.010468 6.84490 5.55557 4.55670 -0.003005 -0.008054 0.021890 11.00526 3.14390 4.58037 -0.020551 0.025110 0.002564 8.22992 7.97141 4.56377 0.005545 -0.030732 0.011707 1.29925 0.75399 4.58806 0.000728 -0.004909 -0.019424 5.45868 7.94982 4.59379 0.000874 -0.019595 0.003800 9.61874 0.75090 4.59206 -0.008075 0.005000 -0.008768 6.84768 3.93515 6.84192 0.020578 0.006106 0.060199 5.45353 1.54083 6.88608 0.020966 0.029800 -0.021174 4.04758 3.93700 6.83940 0.045176 -0.009538 -0.013540 8.23054 1.54493 6.88964 -0.003702 0.023136 0.005446 5.45437 6.34673 6.85312 -0.025105 -0.042743 0.051221 15.15280 8.75272 6.89374 0.000503 0.002095 -0.011594 13.75328 6.35737 6.84136 -0.009545 0.005048 -0.002999 12.38382 8.75336 6.88758 -0.001726 0.008162 -0.014783 2.67826 1.54396 6.88592 0.004694 -0.003525 -0.017412 12.37798 3.94826 6.87870 -0.013204 0.002451 -0.019535 10.99863 1.54678 6.89513 -0.012428 0.013604 -0.026842 9.62538 3.94686 6.87624 -0.071805 -0.003756 0.059480 9.61623 8.75697 6.88259 -0.008995 -0.011770 -0.032747 8.24552 6.37118 6.82600 -0.054764 -0.160408 0.281843 6.84588 8.75679 6.88830 0.003093 -0.009992 -0.037618 11.00151 6.35417 6.88101 0.005171 -0.005196 -0.041871 8.35216 3.58951 9.49919 0.382865 -0.084443 3.262852 8.16524 5.36412 8.70449 0.148313 0.148594 1.937690 5.54833 4.84513 9.58876 -0.647709 0.683692 -0.190983 4.72210 6.20253 9.56852 0.009642 -0.722604 -0.133665 7.72915 5.15813 9.68577 -0.364552 0.927146 -2.167195 4.71763 5.27798 9.20829 0.667993 0.351072 0.410483 8.67255 3.34549 10.68536 -1.570357 -0.377499 -0.975913 6.26858 4.59927 11.39563 2.153396 -1.470741 1.087446 7.76636 4.45246 11.48403 -0.675653 0.710995 -3.239560 ----------------------------------------------------------------------------------- total drift: -0.000269 0.000002 0.009241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.3703614998 eV energy without entropy= -452.3692460362 energy(sigma->0) = -452.36998968 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.197 7.837 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 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.274 7.196 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.836 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.838 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.192 7.831 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.215 7.802 50 0.375 0.213 7.204 7.792 51 0.367 0.212 7.210 7.789 52 0.375 0.215 7.202 7.792 53 0.361 0.215 7.205 7.781 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.376 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.375 0.217 7.207 7.799 61 0.376 0.215 7.202 7.793 62 0.381 0.228 7.209 7.818 63 0.374 0.213 7.205 7.792 64 0.375 0.214 7.204 7.793 65 0.828 0.375 0.184 1.386 66 1.035 0.566 0.257 1.859 67 1.112 0.614 0.325 2.051 68 1.154 0.599 0.335 2.087 69 0.153 0.621 0.000 0.774 70 0.148 0.635 0.000 0.783 71 0.154 0.617 0.000 0.771 72 0.156 0.617 0.000 0.773 73 0.534 0.653 0.076 1.264 -------------------------------------------------- tot 28.95 20.91 462.01 511.87 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): 6048.649 User time (sec): 4771.075 System time (sec): 1277.574 Elapsed time (sec): 6060.494 Maximum memory used (kb): 215036. Average memory used (kb): N/A Minor page faults: 302724 Major page faults: 10 Voluntary context switches: 3443