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 2024.09.26 06:37:19 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 2.79 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 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 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 2.79 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 0.910 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 10 2.77 16 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 3 2.77 16 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 16 2.77 14 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 2.80 17 0.744 0.746 0.080- 19 2.77 36 2.77 21 2.77 40 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- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 25 2.78 26 2.78 18 2.78 3 2.79 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 22 2.77 27 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 30 2.77 39 2.77 17 2.77 31 2.77 22 2.77 38 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 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 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 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 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 2.80 3 2.80 12 2.80 27 0.245 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 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 2.77 30 2.77 24 2.77 32 2.77 18 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 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.78 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 29 2.77 47 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78 42 2.78 51 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 47 2.77 35 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 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 35 2.77 20 2.77 34 2.77 55 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 48 2.77 39 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 41 2.77 45 2.77 17 2.77 21 2.77 40 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 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 28 2.77 17 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 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 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 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 26 2.76 19 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 0.078 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 53 2.77 45 2.77 40 2.77 34 2.77 32 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.829 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 37 2.77 30 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.235- 66 2.72 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 43 2.80 51 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- 57 2.76 58 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- 54 2.76 49 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 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 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 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.24 61 2.75 64 2.76 41 2.77 63 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 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81 36 2.81 65 0.569 0.369 0.325- 71 1.35 66 1.91 66 0.454 0.555 0.303- 69 0.90 65 1.91 62 2.24 49 2.72 67 0.245 0.505 0.330- 70 0.95 68 1.56 68 0.104 0.645 0.329- 70 0.94 67 1.56 69 0.434 0.544 0.332- 66 0.90 70 0.153 0.553 0.318- 68 0.94 67 0.95 71 0.596 0.362 0.370- 65 1.35 72 0.335 0.478 0.391- 73 0.468 0.454 0.392- 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) 0.660695670 0.663054290 0.000718740 0.410925480 0.913074640 0.000547500 0.410916320 0.663151680 0.000808020 0.160753590 0.913090630 0.001014030 0.910637240 0.412929820 0.000753630 0.911062830 0.162711010 0.001074790 0.660973630 0.412945500 0.000873990 0.160973050 0.162930580 0.000691640 0.910770570 0.913045430 0.001148780 0.910469540 0.663220930 0.000616710 0.660676560 0.912998940 0.000785450 0.160739160 0.663143580 0.000667890 0.660973000 0.162720660 0.000948230 0.411132030 0.412809840 0.000774520 0.410990670 0.162792710 0.000889760 0.160874900 0.412844280 0.000605740 0.744296370 0.745843800 0.079790610 0.744674280 0.495454640 0.079852190 0.494440410 0.746120860 0.079712110 0.994270980 0.495703420 0.079378590 0.494546280 0.995732040 0.079969780 0.244697030 0.245831800 0.079814970 0.244597970 0.996193230 0.079701040 0.994930430 0.245327600 0.079901160 0.494629450 0.495675490 0.079685720 0.244253990 0.745760050 0.079741600 0.244550500 0.495472130 0.079411350 0.994489910 0.745609420 0.079815280 0.744949130 0.245201970 0.079959440 0.744329330 0.995671070 0.080122370 0.494606090 0.245628710 0.079953280 0.994871320 0.995027740 0.080438450 0.328562640 0.328122320 0.157489530 0.077738960 0.578089440 0.156756430 0.077589440 0.328054430 0.157301770 0.827852010 0.577977100 0.157303960 0.578113770 0.078603550 0.157934520 0.577941670 0.828565650 0.157752250 0.327791510 0.078912820 0.157750660 0.827669460 0.829205270 0.157592980 0.578668640 0.578224680 0.157283080 0.579400350 0.327930480 0.157375130 0.328009530 0.578547250 0.156891860 0.828899400 0.327321890 0.157717270 0.327170240 0.830161660 0.157152570 0.077868260 0.078428410 0.157956260 0.078418890 0.827786570 0.158242260 0.828503440 0.078102190 0.158107820 0.412702440 0.409619930 0.235463440 0.411662310 0.160298800 0.237017570 0.160011680 0.409699370 0.235297840 0.661993860 0.160655510 0.237113130 0.161483000 0.660801260 0.236003270 0.910905190 0.911478140 0.237320010 0.909420280 0.661960000 0.235453190 0.661136450 0.911559810 0.237087110 0.161124610 0.160681240 0.237004850 0.910796040 0.411098080 0.236776200 0.911457340 0.160998810 0.237378490 0.662816650 0.411051150 0.236640210 0.411315150 0.911915730 0.236930660 0.412003900 0.663482190 0.234955840 0.161463290 0.911901400 0.237164570 0.661342540 0.661679780 0.236899720 0.569156790 0.369119180 0.324676340 0.453701210 0.554688250 0.303085760 0.244747640 0.505235030 0.329788220 0.103688810 0.644907550 0.329251580 0.433870310 0.543949640 0.332325140 0.153187670 0.553257720 0.317679880 0.596126210 0.362064950 0.370303500 0.334881510 0.478361600 0.391065230 0.468273320 0.454102140 0.392323970 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) 0.66069567 0.66305429 0.00071874 0.41092548 0.91307464 0.00054750 0.41091632 0.66315168 0.00080802 0.16075359 0.91309063 0.00101403 0.91063724 0.41292982 0.00075363 0.91106283 0.16271101 0.00107479 0.66097363 0.41294550 0.00087399 0.16097305 0.16293058 0.00069164 0.91077057 0.91304543 0.00114878 0.91046954 0.66322093 0.00061671 0.66067656 0.91299894 0.00078545 0.16073916 0.66314358 0.00066789 0.66097300 0.16272066 0.00094823 0.41113203 0.41280984 0.00077452 0.41099067 0.16279271 0.00088976 0.16087490 0.41284428 0.00060574 0.74429637 0.74584380 0.07979061 0.74467428 0.49545464 0.07985219 0.49444041 0.74612086 0.07971211 0.99427098 0.49570342 0.07937859 0.49454628 0.99573204 0.07996978 0.24469703 0.24583180 0.07981497 0.24459797 0.99619323 0.07970104 0.99493043 0.24532760 0.07990116 0.49462945 0.49567549 0.07968572 0.24425399 0.74576005 0.07974160 0.24455050 0.49547213 0.07941135 0.99448991 0.74560942 0.07981528 0.74494913 0.24520197 0.07995944 0.74432933 0.99567107 0.08012237 0.49460609 0.24562871 0.07995328 0.99487132 0.99502774 0.08043845 0.32856264 0.32812232 0.15748953 0.07773896 0.57808944 0.15675643 0.07758944 0.32805443 0.15730177 0.82785201 0.57797710 0.15730396 0.57811377 0.07860355 0.15793452 0.57794167 0.82856565 0.15775225 0.32779151 0.07891282 0.15775066 0.82766946 0.82920527 0.15759298 0.57866864 0.57822468 0.15728308 0.57940035 0.32793048 0.15737513 0.32800953 0.57854725 0.15689186 0.82889940 0.32732189 0.15771727 0.32717024 0.83016166 0.15715257 0.07786826 0.07842841 0.15795626 0.07841889 0.82778657 0.15824226 0.82850344 0.07810219 0.15810782 0.41270244 0.40961993 0.23546344 0.41166231 0.16029880 0.23701757 0.16001168 0.40969937 0.23529784 0.66199386 0.16065551 0.23711313 0.16148300 0.66080126 0.23600327 0.91090519 0.91147814 0.23732001 0.90942028 0.66196000 0.23545319 0.66113645 0.91155981 0.23708711 0.16112461 0.16068124 0.23700485 0.91079604 0.41109808 0.23677620 0.91145734 0.16099881 0.23737849 0.66281665 0.41105115 0.23664021 0.41131515 0.91191573 0.23693066 0.41200390 0.66348219 0.23495584 0.16146329 0.91190140 0.23716457 0.66134254 0.66167978 0.23689972 0.56915679 0.36911918 0.32467634 0.45370121 0.55468825 0.30308576 0.24474764 0.50523503 0.32978822 0.10368881 0.64490755 0.32925158 0.43387031 0.54394964 0.33232514 0.15318767 0.55325772 0.31767988 0.59612621 0.36206495 0.37030350 0.33488151 0.47836160 0.39106523 0.46827332 0.45410214 0.39232397 position of ions in cartesian coordinates (Angst): 11.00067380 6.36633985 0.02088113 9.61747204 8.76691932 0.01590620 8.23193528 6.36727494 0.02347493 6.84393022 8.76707285 0.02946002 12.38519846 3.96476066 0.02189477 11.00284170 1.56227567 0.03122524 9.61729017 3.96491122 0.02539152 2.68788931 1.56438388 0.02009381 15.15904210 8.76663886 0.03337483 13.77081521 6.36793985 0.01791691 12.38601738 8.76619248 0.02281922 5.45820149 6.36719717 0.01940382 8.23017453 1.56236833 0.02754837 6.84656959 3.96360867 0.02250167 5.45904511 1.56306012 0.02584967 4.07218500 3.96393935 0.01759821 12.38648575 7.16124633 2.31810969 11.00265604 4.75712572 2.31989874 9.61789385 7.16390654 2.31582908 13.77128852 4.75951439 2.30613951 11.00277448 9.56055735 2.32331501 4.07568730 2.36036296 2.31881741 8.23417942 9.56498548 2.31550747 12.39065416 2.35552186 2.32132143 8.23165855 4.75924622 2.31506238 6.84210217 7.16044221 2.31668583 5.45793120 4.75729365 2.30709127 15.15905696 7.15899593 2.31882641 9.61844033 2.35431562 2.32301461 13.77175592 9.55997194 2.32774812 6.84527797 2.35841298 2.32283565 16.54592337 9.55379499 2.33693100 5.46167015 3.15047837 4.57545074 4.06649337 5.55054675 4.55415242 2.67877931 3.14982652 4.56999586 12.38229818 5.54946812 4.57005948 6.84522370 0.75471484 4.58837877 11.00069237 7.95550318 4.58308339 4.07164054 0.75768431 4.58303720 13.77294483 7.96164452 4.57845621 9.62099979 5.55184527 4.56945287 8.24161903 3.14863641 4.57212714 6.84375573 5.55494243 4.55808698 11.00441609 3.14279302 4.58206714 8.22926228 7.97082733 4.56566124 1.29808142 0.75303323 4.58901037 5.45821501 7.94802282 4.59731936 9.61848940 0.74990101 4.59341356 6.84629746 3.93298064 6.84078091 5.45266665 1.53911475 6.88593214 4.04518092 3.93374338 6.83596983 8.23004465 1.54253971 6.88870839 5.45346384 6.34470730 6.85646428 15.15184642 8.75159047 6.89471875 13.75219227 6.35583298 6.84048312 12.38313839 8.75237462 6.88795244 2.67710054 1.54278676 6.88556259 12.37680490 3.94717315 6.87891976 10.99772410 1.54583592 6.89641773 9.62722232 3.94672255 6.87496892 9.61536791 8.75579200 6.88340719 8.24582533 6.37044834 6.82603391 6.84520616 8.75565441 6.89020284 11.00022606 6.35314244 6.88250831 8.35637718 3.54411121 9.43263085 8.10502553 5.32585938 8.80537243 5.51423701 4.85103249 9.58114330 4.72459953 6.19210326 9.56555261 7.82563340 5.22275222 9.65484695 4.76533222 5.31212409 9.22936682 8.61627965 3.47637977 10.75820991 6.36457062 4.59300628 11.36138825 7.70899106 4.36007819 11.39795768 -------------------------------------------------------------------------------------------------------- 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 4612 (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 : 9016 total energy-change (2. order) : 0.4234126E+04 (-0.2539694E+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] -14372.161699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852042 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -404112.45047740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47939926 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00230817 eigenvalues EBANDS = 2464.60742064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.12603294 eV energy without entropy = 4234.12834111 energy(sigma->0) = 4234.12680233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4334980E+04 (-0.3933211E+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] -14372.161699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852042 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -404112.45047740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47939926 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00216116 eigenvalues EBANDS = -1870.37679264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.85371101 eV energy without entropy = -100.85587217 energy(sigma->0) = -100.85443140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3235288E+03 (-0.3024353E+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] -14372.161699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852042 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -404112.45047740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47939926 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01061629 eigenvalues EBANDS = -2193.91400204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.38246528 eV energy without entropy = -424.39308157 energy(sigma->0) = -424.38600404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8480235E+01 (-0.8374872E+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] -14372.161699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852042 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -404112.45047740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47939926 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01098875 eigenvalues EBANDS = -2202.39460939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.86270017 eV energy without entropy = -432.87368892 energy(sigma->0) = -432.86636308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2941306E+00 (-0.2933156E+00) number of electron 674.0000010 magnetization 69.8649209 augmentation part 188.3686908 magnetization 53.7111669 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.161699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10329E+02 rms(broyden)= 0.10329E+02 rms(prec ) = 0.10404E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852042 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -404112.45047740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47939926 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01092121 eigenvalues EBANDS = -2202.68867244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.15683075 eV energy without entropy = -433.16775196 energy(sigma->0) = -433.16047116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) : 0.4692191E+02 (-0.1074908E+02) number of electron 674.0000011 magnetization 67.4429664 augmentation part 200.1455866 magnetization 50.4795507 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.837624 electrons x Angstroem Tr[quadrupol] -14359.561748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020526 eV added-field ion interaction 7.068303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77572E+01 rms(broyden)= 0.77560E+01 rms(prec ) = 0.84339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 0.8365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.70009161 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403287.29840431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.87881929 PAW double counting = 52360.02431383 -50652.04268443 entropy T*S EENTRO = -0.00227194 eigenvalues EBANDS = -2903.47633871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.23492016 eV energy without entropy = -386.23264822 energy(sigma->0) = -386.23416285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11652 total energy-change (2. order) :-0.4710653E+03 (-0.5086738E+02) number of electron 674.0000009 magnetization 66.0779327 augmentation part 180.9166893 magnetization 46.4525102 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -7.221348 electrons x Angstroem Tr[quadrupol] -14378.692555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.525578 eV added-field ion interaction -147.120263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15539E+02 rms(broyden)= 0.15538E+02 rms(prec ) = 0.21023E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5589 0.9865 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1205.00647376 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -404153.30545389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.51412954 PAW double counting = 56055.21489017 -54375.03401651 entropy T*S EENTRO = 0.00328212 eigenvalues EBANDS = -2314.68109486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -857.30023517 eV energy without entropy = -857.30351729 energy(sigma->0) = -857.30132921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10010 total energy-change (2. order) : 0.3610093E+03 (-0.1115038E+02) number of electron 674.0000010 magnetization 62.8093668 augmentation part 194.4943187 magnetization 51.5204552 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.022703 electrons x Angstroem Tr[quadrupol] -14377.910487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030598 eV added-field ion interaction 26.938201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90025E+01 rms(broyden)= 0.90021E+01 rms(prec ) = 0.10153E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6155 1.3679 0.3255 0.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.55991768 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403979.73182943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.83223309 PAW double counting = 57995.25511518 -56337.63353689 entropy T*S EENTRO = 0.00162625 eigenvalues EBANDS = -2279.55605073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.29097037 eV energy without entropy = -496.29259661 energy(sigma->0) = -496.29151245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) : 0.6923559E+02 (-0.8238352E+01) number of electron 674.0000010 magnetization 59.8175610 augmentation part 200.0592236 magnetization 50.7489274 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.908084 electrons x Angstroem Tr[quadrupol] -14353.397151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024124 eV added-field ion interaction -29.337830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62465E+01 rms(broyden)= 0.62463E+01 rms(prec ) = 0.85556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 1.7427 0.6630 0.3369 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.29036070 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403215.41335432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.20034400 PAW double counting = 61451.60008179 -59829.01944493 entropy T*S EENTRO = -0.01199468 eigenvalues EBANDS = -2889.68293202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.05538496 eV energy without entropy = -427.04339028 energy(sigma->0) = -427.05138674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) : 0.5993717E+02 (-0.3368974E+01) number of electron 674.0000010 magnetization 57.5487564 augmentation part 200.0274763 magnetization 43.3063577 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.566852 electrons x Angstroem Tr[quadrupol] -14381.822779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071821 eV added-field ion interaction -50.620925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25644E+01 rms(broyden)= 0.25642E+01 rms(prec ) = 0.30925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7362 1.9290 0.6557 0.6557 0.3204 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.95956822 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403874.07193491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.59376680 PAW double counting = 62309.23945868 -60683.79729929 entropy T*S EENTRO = -0.01952175 eigenvalues EBANDS = -2158.00380908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.11821684 eV energy without entropy = -367.09869509 energy(sigma->0) = -367.11170959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.1209761E+00 (-0.1573776E+01) number of electron 674.0000011 magnetization 56.3481829 augmentation part 201.4182851 magnetization 41.1622187 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.280633 electrons x Angstroem Tr[quadrupol] -14378.352896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002304 eV added-field ion interaction -5.717319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25120E+01 rms(broyden)= 0.25115E+01 rms(prec ) = 0.27920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.1142 0.5822 0.5822 0.1203 0.3050 0.5029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.93269213 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403749.62770151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08775901 PAW double counting = 63053.06630682 -61433.73263405 entropy T*S EENTRO = -0.01008627 eigenvalues EBANDS = -2318.93708355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.23919293 eV energy without entropy = -367.22910666 energy(sigma->0) = -367.23583084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.8548703E-01 (-0.4415053E+00) number of electron 674.0000011 magnetization 54.8843331 augmentation part 201.3659623 magnetization 38.1143083 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.284396 electrons x Angstroem Tr[quadrupol] -14377.006957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002366 eV added-field ion interaction 9.188094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18601E+01 rms(broyden)= 0.18600E+01 rms(prec ) = 0.22900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6749 2.1534 0.6348 0.6348 0.5466 0.1203 0.3451 0.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.83804250 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403731.30325048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37720383 PAW double counting = 63415.31079179 -61798.45815170 entropy T*S EENTRO = 0.00058557 eigenvalues EBANDS = -2349.07145597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.32467996 eV energy without entropy = -367.32526553 energy(sigma->0) = -367.32487515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) :-0.3395898E+01 (-0.2953070E+00) number of electron 674.0000011 magnetization 53.6822307 augmentation part 201.1001272 magnetization 38.0990019 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.360085 electrons x Angstroem Tr[quadrupol] -14372.179144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003793 eV added-field ion interaction 12.707751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15472E+01 rms(broyden)= 0.15471E+01 rms(prec ) = 0.16639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6782 2.0158 0.7692 0.7692 0.5874 0.5874 0.1203 0.2881 0.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.35627290 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403660.35594700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.34799803 PAW double counting = 63590.23523826 -61974.05342898 entropy T*S EENTRO = -0.00562841 eigenvalues EBANDS = -2423.22663745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.72057816 eV energy without entropy = -370.71494975 energy(sigma->0) = -370.71870203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.3208174E+01 (-0.1921763E+00) number of electron 674.0000011 magnetization 52.7570576 augmentation part 200.8476725 magnetization 36.4657688 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.176694 electrons x Angstroem Tr[quadrupol] -14371.360419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000913 eV added-field ion interaction 4.126967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12968E+01 rms(broyden)= 0.12967E+01 rms(prec ) = 0.14365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6494 1.9579 0.8829 0.8829 0.5749 0.5749 0.1203 0.2893 0.2808 0.2808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77836858 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403659.07496841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.31929868 PAW double counting = 63316.12135578 -61695.88094865 entropy T*S EENTRO = 0.00116536 eigenvalues EBANDS = -2421.17457776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.92875193 eV energy without entropy = -373.92991729 energy(sigma->0) = -373.92914038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) :-0.2620937E+01 (-0.1023526E+00) number of electron 674.0000010 magnetization 49.6703441 augmentation part 200.6468042 magnetization 33.8205043 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.125994 electrons x Angstroem Tr[quadrupol] -14372.206904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction 6.701951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10483E+01 rms(broyden)= 0.10483E+01 rms(prec ) = 0.11325E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6950 1.9476 1.1910 1.1910 0.5554 0.5554 0.5324 0.1203 0.3222 0.3222 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35380089 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403680.01062053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33343625 PAW double counting = 63200.25663754 -61578.15531794 entropy T*S EENTRO = -0.00190789 eigenvalues EBANDS = -2405.30727197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.54968916 eV energy without entropy = -376.54778127 energy(sigma->0) = -376.54905320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.7106552E+01 (-0.2165568E+00) number of electron 674.0000010 magnetization 47.6688736 augmentation part 200.4665159 magnetization 32.2887134 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.367636 electrons x Angstroem Tr[quadrupol] -14371.922653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003954 eV added-field ion interaction 25.039989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83746E+00 rms(broyden)= 0.83743E+00 rms(prec ) = 0.88180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.0090 1.2772 1.2772 0.5872 0.5872 0.7086 0.1203 0.4035 0.3158 0.3158 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.68834976 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403672.87064828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29039056 PAW double counting = 63303.58957816 -61681.98974083 entropy T*S EENTRO = 0.00301071 eigenvalues EBANDS = -2432.34873569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65624112 eV energy without entropy = -383.65925183 energy(sigma->0) = -383.65724469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.3397366E+01 (-0.8626347E-01) number of electron 674.0000011 magnetization 45.8986191 augmentation part 200.4486849 magnetization 30.9302040 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.449497 electrons x Angstroem Tr[quadrupol] -14371.614567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005911 eV added-field ion interaction 33.297842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70276E+00 rms(broyden)= 0.70274E+00 rms(prec ) = 0.73288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 1.9929 1.6027 0.9631 0.9631 0.6029 0.6029 0.4675 0.1203 0.3251 0.3011 0.3011 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.94424566 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403659.42996426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.78104548 PAW double counting = 63331.27665235 -61710.11356726 entropy T*S EENTRO = -0.00039997 eigenvalues EBANDS = -2454.49317378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.05360729 eV energy without entropy = -387.05320732 energy(sigma->0) = -387.05347397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.2570016E+01 (-0.4302300E-01) number of electron 674.0000010 magnetization 42.9991554 augmentation part 200.4783401 magnetization 28.6696415 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.455241 electrons x Angstroem Tr[quadrupol] -14371.031610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006063 eV added-field ion interaction 32.365072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63521E+00 rms(broyden)= 0.63521E+00 rms(prec ) = 0.66529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7597 2.3414 1.7161 1.1095 1.1095 0.5922 0.5922 0.5973 0.5973 0.1203 0.3174 0.3174 0.2586 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.01132403 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403647.98182962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.95473400 PAW double counting = 63281.72668866 -61660.43050276 entropy T*S EENTRO = -0.01008139 eigenvalues EBANDS = -2465.87551098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.62362357 eV energy without entropy = -389.61354218 energy(sigma->0) = -389.62026311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.3678705E+01 (-0.1065954E+00) number of electron 674.0000010 magnetization 40.1772674 augmentation part 200.4618921 magnetization 27.0997699 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.481202 electrons x Angstroem Tr[quadrupol] -14370.937032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006774 eV added-field ion interaction 34.210737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67092E+00 rms(broyden)= 0.67091E+00 rms(prec ) = 0.70676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7789 2.6279 1.8537 1.2564 1.2564 0.5835 0.5835 0.6244 0.6244 0.1203 0.3201 0.3201 0.2061 0.2762 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.85627745 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403645.18638371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.59884278 PAW double counting = 63210.09961862 -61588.55946214 entropy T*S EENTRO = -0.01628064 eigenvalues EBANDS = -2472.07649528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.30232842 eV energy without entropy = -393.28604778 energy(sigma->0) = -393.29690154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) :-0.2763399E+01 (-0.8122785E-01) number of electron 674.0000011 magnetization 37.5098412 augmentation part 200.4329003 magnetization 25.4525613 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.500846 electrons x Angstroem Tr[quadrupol] -14370.922178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007338 eV added-field ion interaction 31.124369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56977E+00 rms(broyden)= 0.56976E+00 rms(prec ) = 0.59167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 2.9070 2.1985 1.3531 1.3531 0.5878 0.5878 0.6504 0.6504 0.4587 0.1203 0.3110 0.3110 0.2718 0.2074 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.76934510 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403651.22352929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.77693913 PAW double counting = 63131.26086118 -61509.30412827 entropy T*S EENTRO = -0.01687128 eigenvalues EBANDS = -2464.30989889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.06572783 eV energy without entropy = -396.04885655 energy(sigma->0) = -396.06010407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.2669374E+01 (-0.6008444E-01) number of electron 674.0000011 magnetization 32.7131767 augmentation part 200.3666587 magnetization 21.6636126 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.453266 electrons x Angstroem Tr[quadrupol] -14371.567100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006010 eV added-field ion interaction 26.815160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50690E+00 rms(broyden)= 0.50689E+00 rms(prec ) = 0.52138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 3.5336 2.4488 1.4359 1.4359 0.5945 0.5945 0.6884 0.6884 0.5162 0.1203 0.3631 0.3196 0.3196 0.2588 0.2078 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.46146438 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403666.44472871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.82107195 PAW double counting = 63040.05062406 -61417.41760615 entropy T*S EENTRO = -0.01421284 eigenvalues EBANDS = -2446.17326935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.73510215 eV energy without entropy = -398.72088931 energy(sigma->0) = -398.73036454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12777 total energy-change (2. order) :-0.4553117E+01 (-0.1448453E+00) number of electron 674.0000010 magnetization 26.0474759 augmentation part 200.1816640 magnetization 16.7375574 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.287447 electrons x Angstroem Tr[quadrupol] -14373.140760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002417 eV added-field ion interaction 15.290077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44043E+00 rms(broyden)= 0.44042E+00 rms(prec ) = 0.45507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9410 4.8870 2.4523 1.5402 1.5402 0.7768 0.7768 0.5954 0.5954 0.5557 0.5557 0.1203 0.3107 0.3107 0.3123 0.2630 0.2062 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.93997476 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403699.90503991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.28318344 PAW double counting = 62893.54454491 -61269.74407888 entropy T*S EENTRO = -0.01391152 eigenvalues EBANDS = -2403.37444622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.28821893 eV energy without entropy = -403.27430741 energy(sigma->0) = -403.28358176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13514 total energy-change (2. order) :-0.4368610E+01 (-0.2023864E+00) number of electron 674.0000010 magnetization 23.2451260 augmentation part 200.0445018 magnetization 16.6570784 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.019526 electrons x Angstroem Tr[quadrupol] -14375.494823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.863882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51955E+00 rms(broyden)= 0.51953E+00 rms(prec ) = 0.55333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9215 5.1824 2.4617 1.5687 1.5687 0.7869 0.7869 0.5955 0.5955 0.5499 0.5499 0.1203 0.3220 0.2970 0.2970 0.2796 0.2143 0.2143 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51618589 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403737.76460360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83067594 PAW double counting = 62794.44163063 -61170.23203111 entropy T*S EENTRO = -0.02755007 eigenvalues EBANDS = -2352.40269160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65682943 eV energy without entropy = -407.62927936 energy(sigma->0) = -407.64764607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11539 total energy-change (2. order) :-0.9330759E+00 (-0.3284953E-01) number of electron 674.0000010 magnetization 22.7667783 augmentation part 200.0025006 magnetization 17.4963277 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.124425 electrons x Angstroem Tr[quadrupol] -14376.849984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction -2.534909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51737E+00 rms(broyden)= 0.51736E+00 rms(prec ) = 0.55437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 5.1649 2.4575 1.5658 1.5658 0.7897 0.7897 0.5954 0.5954 0.5528 0.5528 0.1203 0.3228 0.3005 0.3005 0.2756 0.2249 0.2096 0.1963 0.0558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11695313 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403754.16078600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10389344 PAW double counting = 62769.55907988 -61145.37740193 entropy T*S EENTRO = -0.02808181 eigenvalues EBANDS = -2332.78511649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.58990528 eV energy without entropy = -408.56182347 energy(sigma->0) = -408.58054468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.8900791E-01 (-0.2521801E-02) number of electron 674.0000010 magnetization 24.2703214 augmentation part 199.9967016 magnetization 19.2532002 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.138124 electrons x Angstroem Tr[quadrupol] -14377.118760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000558 eV added-field ion interaction -3.638205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50590E+00 rms(broyden)= 0.50590E+00 rms(prec ) = 0.53719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8768 5.1064 2.4129 1.5499 1.5499 0.7225 0.8119 0.8119 0.5945 0.5945 0.5673 0.5673 0.1203 0.3520 0.3170 0.3170 0.3078 0.2587 0.2073 0.1976 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01355117 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403757.37724322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03421493 PAW double counting = 62763.16673693 -61138.97605076 entropy T*S EENTRO = -0.02762434 eigenvalues EBANDS = -2328.49405239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67891319 eV energy without entropy = -408.65128885 energy(sigma->0) = -408.66970508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10643 total energy-change (2. order) : 0.4303450E+00 (-0.4911172E-02) number of electron 674.0000010 magnetization 27.4014055 augmentation part 200.0243763 magnetization 21.4804836 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.077071 electrons x Angstroem Tr[quadrupol] -14376.383340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction -2.260016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47948E+00 rms(broyden)= 0.47948E+00 rms(prec ) = 0.51214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 5.4007 2.4160 2.3321 1.5373 1.5373 0.9022 0.9022 0.5930 0.5930 0.6477 0.6477 0.4990 0.1203 0.3384 0.3156 0.3156 0.2785 0.2623 0.2067 0.1980 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39212474 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403748.54350097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41508894 PAW double counting = 62794.54918441 -61170.46131893 entropy T*S EENTRO = -0.02998581 eigenvalues EBANDS = -2338.55171512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.24856824 eV energy without entropy = -408.21858243 energy(sigma->0) = -408.23857297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12690 total energy-change (2. order) : 0.4389668E+00 (-0.1650358E-01) number of electron 674.0000010 magnetization 30.9166656 augmentation part 200.0484455 magnetization 22.9843081 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.006462 electrons x Angstroem Tr[quadrupol] -14375.521520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.208762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42815E+00 rms(broyden)= 0.42814E+00 rms(prec ) = 0.43902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 6.0585 4.2538 2.3056 1.5453 1.5453 0.9925 0.9925 0.5934 0.5934 0.6943 0.6943 0.4847 0.4699 0.1203 0.3145 0.3145 0.3108 0.2640 0.2560 0.2068 0.1979 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86107543 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403741.71138275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00260327 PAW double counting = 62851.21516395 -61227.18322274 entropy T*S EENTRO = -0.01728219 eigenvalues EBANDS = -2347.95811087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80960140 eV energy without entropy = -407.79231921 energy(sigma->0) = -407.80384067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13780 total energy-change (2. order) :-0.1152167E+00 (-0.2199024E-01) number of electron 674.0000010 magnetization 32.9669049 augmentation part 200.0325933 magnetization 23.5499960 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.016655 electrons x Angstroem Tr[quadrupol] -14375.163568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.538074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52759E+00 rms(broyden)= 0.52758E+00 rms(prec ) = 0.53523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 5.8577 5.4232 2.3284 1.5338 1.5338 1.0102 1.0102 0.5934 0.5934 0.6921 0.6921 0.4986 0.4986 0.1203 0.3141 0.3141 0.3159 0.2669 0.2592 0.2068 0.1980 0.1748 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19038054 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403743.00483791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.32078846 PAW double counting = 62887.53977327 -61263.41813355 entropy T*S EENTRO = -0.01108787 eigenvalues EBANDS = -2347.52325550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.92481806 eV energy without entropy = -407.91373019 energy(sigma->0) = -407.92112210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10559 total energy-change (2. order) : 0.3305893E+00 (-0.2943289E-02) number of electron 674.0000010 magnetization 23.9229749 augmentation part 200.0356823 magnetization 14.0034434 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.059201 electrons x Angstroem Tr[quadrupol] -14374.502447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 1.912622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59093E+00 rms(broyden)= 0.59093E+00 rms(prec ) = 0.59620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0347 7.9693 2.1736 1.6339 1.6339 1.6229 1.6229 1.0263 1.0263 0.5935 0.5935 0.7059 0.7059 0.5338 0.5338 0.1203 0.3328 0.3181 0.3181 0.2931 0.2622 0.2412 0.2067 0.1978 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56483441 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403735.35881999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.75793313 PAW double counting = 62908.51728259 -61284.40898998 entropy T*S EENTRO = -0.00950345 eigenvalues EBANDS = -2356.63851999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.59422879 eV energy without entropy = -407.58472534 energy(sigma->0) = -407.59106097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15125 total energy-change (2. order) :-0.1379879E+01 (-0.6119752E-01) number of electron 674.0000010 magnetization 18.3210427 augmentation part 200.0192610 magnetization 11.4526160 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.212616 electrons x Angstroem Tr[quadrupol] -14377.971595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001322 eV added-field ion interaction -3.697257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55762E+00 rms(broyden)= 0.55760E+00 rms(prec ) = 0.57679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 10.5854 1.9472 1.9472 2.0735 1.7397 1.7397 1.0494 1.0494 0.5935 0.5935 0.7161 0.7161 0.5696 0.5696 0.1203 0.3508 0.3194 0.3194 0.3005 0.2632 0.2481 0.2067 0.1979 0.2037 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95373479 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403773.96952275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13697267 PAW double counting = 62830.98336018 -61207.03894239 entropy T*S EENTRO = -0.02480643 eigenvalues EBANDS = -2311.99645845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.97410789 eV energy without entropy = -408.94930146 energy(sigma->0) = -408.96583908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14424 total energy-change (2. order) :-0.4876047E+00 (-0.2997768E-01) number of electron 674.0000010 magnetization 9.8078288 augmentation part 199.9894977 magnetization 5.6323099 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.398926 electrons x Angstroem Tr[quadrupol] -14380.352494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004656 eV added-field ion interaction -4.556586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58789E+00 rms(broyden)= 0.58787E+00 rms(prec ) = 0.59587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 13.7622 2.1203 2.1203 2.0283 1.8707 1.8707 1.0649 1.0649 0.5934 0.5934 0.7119 0.7119 0.5717 0.5717 0.1203 0.3895 0.3895 0.3130 0.3130 0.3056 0.2618 0.2459 0.2068 0.1978 0.1665 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09107332 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403797.08555928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51685612 PAW double counting = 62796.64316067 -61173.00403488 entropy T*S EENTRO = -0.02767769 eigenvalues EBANDS = -2287.57708539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46171264 eV energy without entropy = -409.43403494 energy(sigma->0) = -409.45248674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14431 total energy-change (2. order) :-0.1048529E+01 (-0.3200383E-01) number of electron 674.0000010 magnetization 5.2444416 augmentation part 199.9665274 magnetization 3.9044429 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.577127 electrons x Angstroem Tr[quadrupol] -14383.202001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009744 eV added-field ion interaction -6.592014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44723E+00 rms(broyden)= 0.44721E+00 rms(prec ) = 0.45515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 15.7319 2.1242 2.1242 2.0217 1.8976 1.8976 1.0240 1.0240 0.7245 0.7245 0.5932 0.5932 0.5761 0.5761 0.1203 0.4008 0.4008 0.3236 0.3168 0.3168 0.2839 0.2633 0.2455 0.2067 0.1978 0.1664 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.05055660 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403820.55253167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34754389 PAW double counting = 62755.09588771 -61131.86086068 entropy T*S EENTRO = 0.01477894 eigenvalues EBANDS = -2261.58717132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51024204 eV energy without entropy = -410.52502098 energy(sigma->0) = -410.51516836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11994 total energy-change (2. order) :-0.7308685E+00 (-0.8018429E-02) number of electron 674.0000010 magnetization 4.6878436 augmentation part 200.0119546 magnetization 3.8140924 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.609303 electrons x Angstroem Tr[quadrupol] -14383.319343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010861 eV added-field ion interaction -30.592563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28177E+00 rms(broyden)= 0.28177E+00 rms(prec ) = 0.29261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 16.0336 2.1252 2.1252 2.0135 1.9044 1.9044 0.9854 0.9854 0.7509 0.7509 0.5931 0.5931 0.5840 0.5840 0.3597 0.3597 0.1203 0.3463 0.3463 0.3132 0.3074 0.3074 0.2613 0.2459 0.2068 0.1979 0.1665 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.04889081 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403825.52100462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52128797 PAW double counting = 62724.90523006 -61101.89457562 entropy T*S EENTRO = 0.00912302 eigenvalues EBANDS = -2232.29161670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.24111059 eV energy without entropy = -411.25023361 energy(sigma->0) = -411.24415160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.4879794E-01 (-0.9910907E-03) number of electron 674.0000010 magnetization 5.4608790 augmentation part 200.0309895 magnetization 4.7030247 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.587814 electrons x Angstroem Tr[quadrupol] -14382.708542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010108 eV added-field ion interaction -40.036444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25086E+00 rms(broyden)= 0.25086E+00 rms(prec ) = 0.26050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 16.1772 2.2377 2.2377 1.9607 1.9398 1.9398 0.9221 0.9221 0.7191 0.7191 0.7723 0.7723 0.5939 0.5939 0.6000 0.6000 0.4417 0.1203 0.3518 0.3146 0.3146 0.3007 0.2621 0.2461 0.2068 0.1978 0.2011 0.1664 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.60576210 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403821.01825555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42896277 PAW double counting = 62722.64269404 -61099.73534952 entropy T*S EENTRO = 0.00593267 eigenvalues EBANDS = -2227.20120953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28990853 eV energy without entropy = -411.29584120 energy(sigma->0) = -411.29188609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.1408789E+00 (-0.1536326E-02) number of electron 674.0000010 magnetization 5.0376846 augmentation part 200.0568507 magnetization 4.2046497 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.559984 electrons x Angstroem Tr[quadrupol] -14381.757024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009174 eV added-field ion interaction -43.153225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24057E+00 rms(broyden)= 0.24057E+00 rms(prec ) = 0.25504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 18.4867 2.2231 2.2231 2.1062 2.1062 1.8213 1.2072 1.2072 0.9137 0.9137 0.5937 0.5937 0.6603 0.6603 0.5940 0.5940 0.4976 0.1203 0.3979 0.3318 0.3160 0.3160 0.2975 0.2622 0.2456 0.2067 0.1978 0.1825 0.1665 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.48991573 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403804.19793966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22424703 PAW double counting = 62741.00375758 -61118.34145697 entropy T*S EENTRO = 0.00882888 eigenvalues EBANDS = -2240.59969456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43078747 eV energy without entropy = -411.43961635 energy(sigma->0) = -411.43373043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12050 total energy-change (2. order) :-0.3498447E+00 (-0.3560396E-02) number of electron 674.0000010 magnetization 3.2422827 augmentation part 200.1179010 magnetization 2.4954046 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.530794 electrons x Angstroem Tr[quadrupol] -14380.898464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008242 eV added-field ion interaction -42.487477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19803E+00 rms(broyden)= 0.19803E+00 rms(prec ) = 0.22389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 21.3096 2.3118 2.3118 1.9474 1.9474 1.5757 1.4068 1.4068 1.0245 1.0245 0.5935 0.5935 0.6448 0.6448 0.6109 0.6109 0.6063 0.5035 0.1203 0.3532 0.3147 0.3147 0.3174 0.2939 0.2624 0.2454 0.2067 0.1978 0.1825 0.1664 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.15659521 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403773.13956845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70560185 PAW double counting = 62766.02657137 -61143.91519420 entropy T*S EENTRO = 0.00705995 eigenvalues EBANDS = -2271.60325237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78063215 eV energy without entropy = -411.78769210 energy(sigma->0) = -411.78298546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11318 total energy-change (2. order) :-0.1209216E+00 (-0.2073118E-02) number of electron 674.0000010 magnetization 2.5655435 augmentation part 200.1652941 magnetization 2.1385976 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.506498 electrons x Angstroem Tr[quadrupol] -14381.090841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007505 eV added-field ion interaction -39.031507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14852E+00 rms(broyden)= 0.14852E+00 rms(prec ) = 0.16287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 21.9734 2.4212 2.4212 1.8661 1.8661 1.5708 1.5708 1.3455 1.0976 1.0976 0.5934 0.5934 0.6963 0.6963 0.6029 0.6029 0.6102 0.5018 0.1203 0.3820 0.3389 0.3154 0.3154 0.2948 0.2737 0.2622 0.2454 0.2067 0.1978 0.1826 0.1664 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.61330238 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403759.98605902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41857922 PAW double counting = 62760.76581439 -61138.93540164 entropy T*S EENTRO = 0.00216199 eigenvalues EBANDS = -2287.76150551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90155371 eV energy without entropy = -411.90371570 energy(sigma->0) = -411.90227437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.1536125E+00 (-0.1255264E-02) number of electron 674.0000011 magnetization 2.5369277 augmentation part 200.2002664 magnetization 2.2460091 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.461032 electrons x Angstroem Tr[quadrupol] -14380.651367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006218 eV added-field ion interaction -35.527872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11037E+00 rms(broyden)= 0.11036E+00 rms(prec ) = 0.12540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 21.9699 2.5005 2.5005 1.7951 1.7951 1.7046 1.7046 1.2777 1.1127 1.1127 0.7279 0.7279 0.5933 0.5933 0.6002 0.6002 0.5424 0.5424 0.4867 0.1203 0.3515 0.3155 0.3155 0.3133 0.2961 0.2624 0.2456 0.2067 0.2359 0.1978 0.1826 0.1664 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.11822447 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403741.48803230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12708805 PAW double counting = 62768.13190965 -61146.54966890 entropy T*S EENTRO = -0.00000126 eigenvalues EBANDS = -2309.37624038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.05516618 eV energy without entropy = -412.05516492 energy(sigma->0) = -412.05516576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) :-0.1741200E+00 (-0.6983961E-03) number of electron 674.0000011 magnetization 2.4483186 augmentation part 200.2165550 magnetization 2.1665814 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.422967 electrons x Angstroem Tr[quadrupol] -14380.085487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005234 eV added-field ion interaction -31.332505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89731E-01 rms(broyden)= 0.89729E-01 rms(prec ) = 0.95880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 22.1865 2.6595 2.6595 1.7751 1.7751 1.7152 1.7152 1.4009 1.0785 1.0785 0.7666 0.7666 0.5935 0.5935 0.6229 0.6229 0.5926 0.5926 0.4825 0.1203 0.3846 0.3457 0.3164 0.3164 0.2984 0.2853 0.2622 0.2454 0.2067 0.1978 0.1664 0.1826 0.1888 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.31457583 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403723.89896180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87411549 PAW double counting = 62778.30610826 -61156.85720835 entropy T*S EENTRO = -0.00041829 eigenvalues EBANDS = -2330.94905186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.22928622 eV energy without entropy = -412.22886794 energy(sigma->0) = -412.22914679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.1770880E+00 (-0.9649446E-03) number of electron 674.0000010 magnetization 2.0228264 augmentation part 200.2318083 magnetization 1.7586781 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.367337 electrons x Angstroem Tr[quadrupol] -14379.187678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003948 eV added-field ion interaction -26.115566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83281E-01 rms(broyden)= 0.83279E-01 rms(prec ) = 0.88296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 22.6193 2.7690 2.7690 1.7926 1.7926 1.7275 1.6579 1.6579 1.0678 1.0678 0.7878 0.7878 0.5936 0.5936 0.6480 0.6480 0.5549 0.5549 0.5414 0.5414 0.1203 0.3601 0.3160 0.3160 0.3240 0.2969 0.2626 0.2572 0.2454 0.2067 0.1978 0.1826 0.1664 0.1721 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.53280082 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403697.39912892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60617866 PAW double counting = 62786.01571821 -61164.65728329 entropy T*S EENTRO = -0.00075526 eigenvalues EBANDS = -2362.48545894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40637423 eV energy without entropy = -412.40561896 energy(sigma->0) = -412.40612247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.1146587E+00 (-0.9257703E-03) number of electron 674.0000011 magnetization 1.2271153 augmentation part 200.2429321 magnetization 1.0358902 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.310995 electrons x Angstroem Tr[quadrupol] -14378.303827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002829 eV added-field ion interaction -21.182131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62512E-01 rms(broyden)= 0.62511E-01 rms(prec ) = 0.64437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 22.9906 3.0199 3.0199 2.2005 1.8197 1.8197 1.5941 1.5941 1.0877 1.0877 0.7785 0.7785 0.7521 0.7521 0.5935 0.5935 0.6755 0.6048 0.6048 0.4824 0.4824 0.1203 0.3523 0.3159 0.3159 0.3130 0.2964 0.2623 0.2456 0.2456 0.2067 0.1978 0.1826 0.1719 0.1664 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.46735385 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403670.20796420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40417136 PAW double counting = 62781.17682857 -61159.78434623 entropy T*S EENTRO = -0.00101703 eigenvalues EBANDS = -2394.55761376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.52103295 eV energy without entropy = -412.52001592 energy(sigma->0) = -412.52069394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12607 total energy-change (2. order) :-0.1304867E+00 (-0.2128205E-02) number of electron 674.0000011 magnetization 0.7494085 augmentation part 200.2670418 magnetization 0.6855102 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.218332 electrons x Angstroem Tr[quadrupol] -14376.777708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001395 eV added-field ion interaction -13.567949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49496E-01 rms(broyden)= 0.49493E-01 rms(prec ) = 0.53189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 23.0909 3.2203 3.2203 2.6369 1.8343 1.8343 1.5293 1.5293 1.2672 1.1332 1.1332 0.7746 0.7746 0.5935 0.5935 0.6091 0.6091 0.6152 0.5796 0.5796 0.5292 0.1203 0.3737 0.3417 0.3166 0.3166 0.3062 0.2971 0.2623 0.2452 0.2452 0.2067 0.1978 0.1826 0.1719 0.1665 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.08297115 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403625.64875278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12772097 PAW double counting = 62778.90869972 -61157.51397260 entropy T*S EENTRO = -0.00137558 eigenvalues EBANDS = -2446.58836505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.65151969 eV energy without entropy = -412.65014411 energy(sigma->0) = -412.65106117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12312 total energy-change (2. order) :-0.9724806E-01 (-0.1663049E-02) number of electron 674.0000011 magnetization 0.3585889 augmentation part 200.2872708 magnetization 0.3600739 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.135905 electrons x Angstroem Tr[quadrupol] -14375.241794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000540 eV added-field ion interaction -7.634614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46301E-01 rms(broyden)= 0.46298E-01 rms(prec ) = 0.48667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 23.2360 4.5731 2.7346 2.7346 1.8473 1.8473 1.6359 1.5089 1.5089 1.1314 1.1314 0.8052 0.8052 0.5935 0.5935 0.6324 0.6324 0.6162 0.6162 0.6237 0.4798 0.4798 0.1203 0.3536 0.3159 0.3159 0.3222 0.3021 0.2934 0.2623 0.2451 0.2443 0.2067 0.1978 0.1826 0.1719 0.1664 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.01715982 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403586.09161172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91285056 PAW double counting = 62789.92472173 -61168.60469345 entropy T*S EENTRO = -0.00145577 eigenvalues EBANDS = -2491.88729341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.74876776 eV energy without entropy = -412.74731198 energy(sigma->0) = -412.74828250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11629 total energy-change (2. order) :-0.6720240E-01 (-0.9523377E-03) number of electron 674.0000011 magnetization 0.0245194 augmentation part 200.2958087 magnetization 0.0687045 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.085707 electrons x Angstroem Tr[quadrupol] -14374.168384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -3.024683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38482E-01 rms(broyden)= 0.38481E-01 rms(prec ) = 0.41659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 23.4175 6.1041 2.6703 2.6703 1.8509 1.8509 1.9389 1.5646 1.5646 1.0968 1.0968 0.8615 0.8615 0.5935 0.5935 0.6905 0.6905 0.6208 0.6208 0.5763 0.5763 0.4976 0.4292 0.1203 0.3503 0.3161 0.3161 0.3134 0.2986 0.2864 0.2623 0.2450 0.2441 0.2067 0.1978 0.1826 0.1719 0.1664 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62741720 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403560.17683430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78950377 PAW double counting = 62800.03388396 -61178.73204507 entropy T*S EENTRO = -0.00133265 eigenvalues EBANDS = -2522.33811756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81597016 eV energy without entropy = -412.81463750 energy(sigma->0) = -412.81552594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11745 total energy-change (2. order) :-0.8554965E-01 (-0.8343975E-03) number of electron 674.0000011 magnetization -0.1521307 augmentation part 200.2956267 magnetization -0.0818984 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.057525 electrons x Angstroem Tr[quadrupol] -14373.329146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -2.030122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27943E-01 rms(broyden)= 0.27942E-01 rms(prec ) = 0.30331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 23.5438 8.0029 2.7468 2.7468 2.1477 1.8469 1.8469 1.5704 1.5704 1.1169 1.1169 0.9150 0.9150 0.7521 0.7521 0.5935 0.5935 0.6209 0.6209 0.6032 0.6032 0.5029 0.5029 0.1203 0.3671 0.3485 0.3159 0.3159 0.3129 0.2966 0.2808 0.2623 0.2451 0.2442 0.2067 0.1978 0.1826 0.1719 0.1664 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62209564 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403543.97611606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68733684 PAW double counting = 62805.63458808 -61184.30002022 entropy T*S EENTRO = -0.00098852 eigenvalues EBANDS = -2539.54997006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90151981 eV energy without entropy = -412.90053129 energy(sigma->0) = -412.90119030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) :-0.7137497E-01 (-0.4515000E-03) number of electron 674.0000011 magnetization -0.1728345 augmentation part 200.2902754 magnetization -0.0979133 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.050021 electrons x Angstroem Tr[quadrupol] -14372.856835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -1.466796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26248E-01 rms(broyden)= 0.26248E-01 rms(prec ) = 0.28389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 23.5813 9.0127 2.8545 2.8545 2.1806 1.8465 1.8465 1.5389 1.5389 1.1192 1.1192 1.1254 0.8649 0.7587 0.7587 0.5935 0.5935 0.6260 0.6260 0.6337 0.5846 0.5846 0.5217 0.4251 0.1203 0.3519 0.3158 0.3158 0.3266 0.3095 0.2956 0.2623 0.2748 0.2451 0.2439 0.2067 0.1978 0.1826 0.1719 0.1664 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18544595 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403536.14300423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61756208 PAW double counting = 62807.96108640 -61186.60094704 entropy T*S EENTRO = -0.00112686 eigenvalues EBANDS = -2547.97346556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97289477 eV energy without entropy = -412.97176791 energy(sigma->0) = -412.97251915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.3437959E-01 (-0.1205463E-03) number of electron 674.0000011 magnetization -0.1617965 augmentation part 200.2861231 magnetization -0.0945777 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.056809 electrons x Angstroem Tr[quadrupol] -14372.735460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -1.665854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22243E-01 rms(broyden)= 0.22243E-01 rms(prec ) = 0.23938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 23.5807 9.4845 2.9755 2.9755 1.8482 1.8482 2.0354 1.5156 1.5156 1.5095 1.0916 1.0916 0.9306 0.5935 0.5935 0.7625 0.7625 0.6263 0.6263 0.6736 0.6330 0.6330 0.4902 0.4902 0.1203 0.3747 0.3524 0.3160 0.3160 0.3143 0.2969 0.2885 0.2628 0.2628 0.2451 0.2440 0.2067 0.1978 0.1826 0.1719 0.1664 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98636660 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403535.52012831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59363174 PAW double counting = 62807.63120723 -61186.26117965 entropy T*S EENTRO = -0.00122434 eigenvalues EBANDS = -2548.41750212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.00727436 eV energy without entropy = -413.00605002 energy(sigma->0) = -413.00686625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.2405397E-01 (-0.5878607E-04) number of electron 674.0000011 magnetization -0.1107973 augmentation part 200.2818174 magnetization -0.0497792 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.073373 electrons x Angstroem Tr[quadrupol] -14372.818120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -2.151573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17160E-01 rms(broyden)= 0.17159E-01 rms(prec ) = 0.18453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 23.4636 9.9562 3.0828 3.0828 1.8510 1.8510 1.9343 1.9343 1.5106 1.5106 1.0880 1.0880 1.0905 0.7964 0.7964 0.5935 0.5935 0.6225 0.6225 0.6589 0.6589 0.6237 0.5290 0.5290 0.4540 0.1203 0.3606 0.3460 0.3159 0.3159 0.3132 0.2977 0.2831 0.2067 0.2624 0.2451 0.2439 0.2536 0.1978 0.1826 0.1719 0.1664 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50058368 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403538.83455570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58929729 PAW double counting = 62804.73157696 -61183.34313620 entropy T*S EENTRO = -0.00125399 eigenvalues EBANDS = -2544.65539486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.03132833 eV energy without entropy = -413.03007433 energy(sigma->0) = -413.03091033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.2540117E-01 (-0.5391729E-04) number of electron 674.0000011 magnetization -0.0463727 augmentation part 200.2771568 magnetization 0.0017729 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.091292 electrons x Angstroem Tr[quadrupol] -14372.926115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction -2.949411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11314E-01 rms(broyden)= 0.11313E-01 rms(prec ) = 0.12066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5320 23.2923 10.7290 3.1957 3.1957 1.8528 1.8528 2.1274 2.1274 1.5266 1.5266 1.3062 1.0889 1.0889 0.8316 0.8316 0.5935 0.5935 0.6898 0.6898 0.6223 0.6223 0.6192 0.6192 0.4975 0.4975 0.1203 0.3846 0.3521 0.3160 0.3160 0.3253 0.3076 0.2973 0.2795 0.2623 0.2067 0.1978 0.2438 0.2450 0.2484 0.1826 0.1719 0.1664 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70266004 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403543.10806472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58687925 PAW double counting = 62802.09598280 -61180.68908023 entropy T*S EENTRO = -0.00123015 eigenvalues EBANDS = -2539.62543098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.05672950 eV energy without entropy = -413.05549935 energy(sigma->0) = -413.05631945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.3688921E-01 (-0.4283802E-04) number of electron 674.0000011 magnetization -0.0558822 augmentation part 200.2730399 magnetization -0.0258093 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.108748 electrons x Angstroem Tr[quadrupol] -14373.021505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -3.513381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73124E-02 rms(broyden)= 0.73116E-02 rms(prec ) = 0.81334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 23.3130 10.8709 2.9097 2.2960 2.2960 1.7823 1.7823 1.3751 1.3751 1.2792 1.2792 1.0427 0.6970 0.6970 0.7897 0.7897 0.6253 0.6253 0.6114 0.6114 0.5316 0.3805 0.3535 0.3428 0.1588 0.1588 0.1668 0.1721 0.1825 0.1987 0.2064 0.3221 0.3077 0.2957 0.2891 0.2765 0.2621 0.2427 0.2460 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.13858738 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403546.89017308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56987158 PAW double counting = 62801.12032522 -61179.70796114 entropy T*S EENTRO = -0.00127980 eigenvalues EBANDS = -2535.30454336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09361871 eV energy without entropy = -413.09233890 energy(sigma->0) = -413.09319211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.1376915E-01 (-0.2276909E-04) number of electron 674.0000011 magnetization -0.0291462 augmentation part 200.2699278 magnetization -0.0038695 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.126184 electrons x Angstroem Tr[quadrupol] -14373.174078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -4.076691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66932E-02 rms(broyden)= 0.66924E-02 rms(prec ) = 0.81492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5624 23.2585 11.3560 3.1990 1.7883 1.7883 2.3029 2.3029 1.4206 1.4206 1.5390 1.1987 1.1987 0.8657 0.6855 0.6855 0.7505 0.7505 0.6336 0.6336 0.5582 0.5582 0.3924 0.3597 0.3477 0.3477 0.1603 0.1603 0.1669 0.1726 0.1826 0.1992 0.2063 0.3175 0.2989 0.2943 0.2873 0.2757 0.2618 0.2429 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57515738 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403551.18695033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57266647 PAW double counting = 62798.56437265 -61177.13407003 entropy T*S EENTRO = -0.00129199 eigenvalues EBANDS = -2530.47882650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10738786 eV energy without entropy = -413.10609587 energy(sigma->0) = -413.10695720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9637 total energy-change (2. order) :-0.1055059E-01 (-0.1206107E-04) number of electron 674.0000011 magnetization -0.0058570 augmentation part 200.2689259 magnetization 0.0099512 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.135158 electrons x Angstroem Tr[quadrupol] -14372.978858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction -9.608983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45649E-02 rms(broyden)= 0.45645E-02 rms(prec ) = 0.57990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5638 23.2006 11.6907 3.5569 2.4642 1.7735 1.7735 2.1275 1.5820 1.5820 1.4265 1.4265 1.0363 1.0363 0.6947 0.6947 0.7460 0.7460 0.6428 0.6428 0.5817 0.5817 0.5533 0.3879 0.3547 0.3421 0.1598 0.1598 0.3325 0.1669 0.1725 0.1826 0.1989 0.2062 0.3148 0.2978 0.2863 0.2863 0.2737 0.2618 0.2429 0.2453 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.04279677 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403553.47779512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57016836 PAW double counting = 62798.29620498 -61176.86860240 entropy T*S EENTRO = -0.00133516 eigenvalues EBANDS = -2522.66093038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.11793845 eV energy without entropy = -413.11660329 energy(sigma->0) = -413.11749340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8584 total energy-change (2. order) :-0.3171655E-02 (-0.5745242E-05) number of electron 674.0000011 magnetization 0.0009795 augmentation part 200.2685756 magnetization 0.0097753 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.142289 electrons x Angstroem Tr[quadrupol] -14372.887841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction -12.663187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48126E-02 rms(broyden)= 0.48124E-02 rms(prec ) = 0.66866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5654 23.2131 11.9166 3.9732 1.7823 1.7823 2.3471 2.3471 1.7839 1.7839 1.3874 1.3874 1.0750 1.0750 0.6914 0.6914 0.7724 0.7724 0.6949 0.6263 0.6263 0.5715 0.5715 0.3959 0.3561 0.3473 0.3473 0.1604 0.1604 0.1669 0.1725 0.1825 0.1990 0.2062 0.3214 0.3003 0.3003 0.2800 0.2800 0.2673 0.2630 0.2428 0.2452 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.98853579 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403554.80893050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57091657 PAW double counting = 62797.82124068 -61176.39208178 entropy T*S EENTRO = -0.00134219 eigenvalues EBANDS = -2518.28100317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12111010 eV energy without entropy = -413.11976791 energy(sigma->0) = -413.12066270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8185 total energy-change (2. order) :-0.2439141E-02 (-0.4396100E-05) number of electron 674.0000011 magnetization -0.0126281 augmentation part 200.2685482 magnetization -0.0081577 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.149226 electrons x Angstroem Tr[quadrupol] -14372.870294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000651 eV added-field ion interaction -14.616203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32687E-02 rms(broyden)= 0.32685E-02 rms(prec ) = 0.46339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 23.3098 12.0182 4.4310 2.3788 2.3788 1.7831 1.7831 1.9069 1.9069 1.4089 1.4089 1.0875 1.0875 0.6960 0.6960 0.7743 0.7743 0.7721 0.6229 0.6229 0.5712 0.5712 0.5420 0.3910 0.3543 0.3474 0.3447 0.1598 0.1598 0.1669 0.1722 0.1823 0.1988 0.2064 0.3188 0.2983 0.2983 0.2786 0.2786 0.2619 0.2619 0.2429 0.2449 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.03546027 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403556.30016562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57191231 PAW double counting = 62797.02134632 -61175.58882370 entropy T*S EENTRO = -0.00134793 eigenvalues EBANDS = -2514.84348540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12354924 eV energy without entropy = -413.12220131 energy(sigma->0) = -413.12309993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7081 total energy-change (2. order) :-0.1182758E-02 (-0.1758440E-05) number of electron 674.0000011 magnetization -0.0020683 augmentation part 200.2686621 magnetization 0.0033670 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.152976 electrons x Angstroem Tr[quadrupol] -14372.887636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000685 eV added-field ion interaction -15.439948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18135E-02 rms(broyden)= 0.18131E-02 rms(prec ) = 0.20545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 17.3797 10.6781 4.5427 2.6256 1.7523 1.7523 2.0483 2.0483 1.3053 1.3053 1.2808 0.6848 0.6848 0.8220 0.8220 0.8068 0.6228 0.5546 0.5546 0.0988 0.4512 0.4059 0.3849 0.1661 0.1673 0.1720 0.1822 0.1980 0.3531 0.3437 0.3319 0.3120 0.2986 0.2948 0.2768 0.2526 0.2526 0.2429 0.2447 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.21168195 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403557.31478460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57249355 PAW double counting = 62796.51063238 -61175.07689619 entropy T*S EENTRO = -0.00134354 eigenvalues EBANDS = -2513.00807005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12473200 eV energy without entropy = -413.12338847 energy(sigma->0) = -413.12428416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6689 total energy-change (2. order) :-0.9328399E-04 (-0.1173663E-05) number of electron 674.0000011 magnetization -0.0090640 augmentation part 200.2689252 magnetization -0.0062710 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.155500 electrons x Angstroem Tr[quadrupol] -14372.929604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000707 eV added-field ion interaction -15.694735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19020E-02 rms(broyden)= 0.19016E-02 rms(prec ) = 0.23561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 17.4946 11.4943 4.5960 2.6262 1.7405 1.7405 2.0744 2.0744 1.3251 1.3251 1.3255 0.9121 0.6789 0.6789 0.7830 0.7830 0.7123 0.5962 0.5962 0.0835 0.5107 0.4218 0.3885 0.1661 0.1670 0.1716 0.1824 0.1980 0.3581 0.3471 0.3402 0.3109 0.3109 0.2986 0.2873 0.2754 0.2509 0.2509 0.2416 0.2445 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.95687215 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403558.31441653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57447457 PAW double counting = 62796.37121453 -61174.93738176 entropy T*S EENTRO = -0.00131713 eigenvalues EBANDS = -2511.75582561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12482529 eV energy without entropy = -413.12350816 energy(sigma->0) = -413.12438624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6698 total energy-change (2. order) :-0.6554087E-03 (-0.7576047E-06) number of electron 674.0000011 magnetization -0.0067673 augmentation part 200.2690828 magnetization -0.0034936 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.157160 electrons x Angstroem Tr[quadrupol] -14372.958577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000723 eV added-field ion interaction -15.393319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10741E-02 rms(broyden)= 0.10736E-02 rms(prec ) = 0.11565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 17.5392 11.5672 4.9322 2.6676 2.1009 2.1009 1.7606 1.7606 1.3688 1.3688 1.3909 1.2586 0.8253 0.8253 0.6655 0.6655 0.7352 0.6338 0.5575 0.5575 0.0774 0.5016 0.3881 0.1658 0.1669 0.1717 0.1824 0.3722 0.1977 0.3537 0.3476 0.3211 0.3126 0.2999 0.2944 0.2779 0.2719 0.2393 0.2506 0.2493 0.2443 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.25827347 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403558.57978881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57388553 PAW double counting = 62796.33684146 -61174.90357217 entropy T*S EENTRO = -0.00133715 eigenvalues EBANDS = -2511.79133751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12548070 eV energy without entropy = -413.12414355 energy(sigma->0) = -413.12503498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5391 total energy-change (2. order) :-0.2520393E-03 (-0.2923840E-06) number of electron 674.0000011 magnetization -0.0031022 augmentation part 200.2690829 magnetization -0.0004327 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.158614 electrons x Angstroem Tr[quadrupol] -14373.000190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000736 eV added-field ion interaction -15.062517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76303E-03 rms(broyden)= 0.76239E-03 rms(prec ) = 0.83484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 17.5567 11.5927 5.2319 2.7069 2.2244 2.2244 1.7198 1.7198 1.3987 1.3987 1.5117 1.3038 0.8266 0.8266 0.6674 0.6674 0.7086 0.7086 0.5655 0.5655 0.0700 0.5127 0.4916 0.3872 0.3719 0.1658 0.1669 0.1718 0.1824 0.1977 0.3548 0.3419 0.3250 0.3115 0.2991 0.2951 0.2769 0.2672 0.2371 0.2504 0.2483 0.2443 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.58906129 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403559.05078362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57430033 PAW double counting = 62796.30795443 -61174.87534713 entropy T*S EENTRO = -0.00133628 eigenvalues EBANDS = -2511.65113625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12573273 eV energy without entropy = -413.12439646 energy(sigma->0) = -413.12528731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6232 total energy-change (2. order) :-0.2295614E-03 (-0.3949045E-06) number of electron 674.0000011 magnetization -0.0036665 augmentation part 200.2689940 magnetization -0.0018631 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.156071 electrons x Angstroem Tr[quadrupol] -14373.466047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000713 eV added-field ion interaction -5.973555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28174E-02 rms(broyden)= 0.28171E-02 rms(prec ) = 0.42093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 17.7423 11.6971 5.2465 2.7025 2.2232 2.2232 1.7131 1.7131 1.6913 1.4412 1.4412 1.2927 0.9988 0.7918 0.7918 0.6480 0.6480 0.6959 0.0475 0.5965 0.5965 0.5757 0.5125 0.4674 0.3890 0.1662 0.1667 0.1716 0.1826 0.1977 0.3669 0.3550 0.3269 0.3269 0.2247 0.3100 0.2993 0.2939 0.2768 0.2657 0.2511 0.2460 0.2445 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.67804722 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403559.41217901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57478599 PAW double counting = 62796.37123359 -61174.93923463 entropy T*S EENTRO = -0.00132777 eigenvalues EBANDS = -2520.37884218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12596230 eV energy without entropy = -413.12463453 energy(sigma->0) = -413.12551971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3506 total energy-change (2. order) :-0.5847675E-04 (-0.5538893E-07) number of electron 674.0000011 magnetization -0.0091641 augmentation part 200.2689642 magnetization -0.0073735 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.155057 electrons x Angstroem Tr[quadrupol] -14373.676767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction -1.771080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22255E-02 rms(broyden)= 0.22252E-02 rms(prec ) = 0.33531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 12.1215 9.9491 5.4164 2.5164 2.5164 1.7135 1.7135 1.8781 1.3622 1.3622 1.4027 0.9315 0.7594 0.7594 0.7347 0.5786 0.5786 0.6110 0.0450 0.5503 0.5158 0.4261 0.3919 0.1715 0.1661 0.1667 0.1824 0.3675 0.3389 0.3231 0.3087 0.3163 0.2926 0.2770 0.2281 0.2332 0.2574 0.2489 0.2447 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88053175 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403559.40345521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57465707 PAW double counting = 62796.41869265 -61174.98673149 entropy T*S EENTRO = -0.00132976 eigenvalues EBANDS = -2524.58994029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12602077 eV energy without entropy = -413.12469102 energy(sigma->0) = -413.12557752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5806 total energy-change (2. order) :-0.1401125E-03 (-0.2659288E-06) number of electron 674.0000011 magnetization -0.0052635 augmentation part 200.2689165 magnetization -0.0024713 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.156267 electrons x Angstroem Tr[quadrupol] -14373.773921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000714 eV added-field ion interaction 0.080059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89336E-03 rms(broyden)= 0.89252E-03 rms(prec ) = 0.10634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 12.1657 9.9435 5.5049 2.7390 2.7390 1.6985 1.6985 1.9915 1.4346 1.4346 1.1106 1.0300 0.7584 0.7584 0.7758 0.0253 0.5645 0.5645 0.6425 0.5461 0.5461 0.4265 0.3939 0.1661 0.1667 0.1715 0.1825 0.3677 0.3382 0.3328 0.3328 0.3114 0.3046 0.2926 0.2770 0.2234 0.2327 0.2562 0.2488 0.2447 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73165911 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403559.45390793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57448641 PAW double counting = 62796.38691877 -61174.95528048 entropy T*S EENTRO = -0.00133560 eigenvalues EBANDS = -2526.39025566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12616089 eV energy without entropy = -413.12482528 energy(sigma->0) = -413.12571568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5326 total energy-change (2. order) :-0.1775398E-03 (-0.1798041E-06) number of electron 674.0000011 magnetization -0.0041062 augmentation part 200.2687974 magnetization -0.0023742 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.157443 electrons x Angstroem Tr[quadrupol] -14373.831631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000725 eV added-field ion interaction 1.020161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14966E-02 rms(broyden)= 0.14962E-02 rms(prec ) = 0.21506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 12.1645 10.0671 5.6262 2.7867 2.7867 2.1348 1.6867 1.6867 1.5104 1.5104 1.0291 1.0291 0.8860 0.7782 0.7782 0.5500 0.5500 0.6255 0.6255 0.6036 0.0205 0.4998 0.4309 0.3942 0.3664 0.1661 0.1667 0.1716 0.1822 0.3395 0.3284 0.2255 0.2255 0.3087 0.3078 0.2936 0.2815 0.2741 0.2481 0.2481 0.2447 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67175043 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403559.64054181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57468103 PAW double counting = 62796.43613152 -61175.00464939 entropy T*S EENTRO = -0.00134014 eigenvalues EBANDS = -2527.14392457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12633843 eV energy without entropy = -413.12499829 energy(sigma->0) = -413.12589171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3344 total energy-change (2. order) :-0.1252470E-03 (-0.5338473E-07) number of electron 674.0000011 magnetization -0.0031334 augmentation part 200.2687595 magnetization -0.0017188 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.158174 electrons x Angstroem Tr[quadrupol] -14373.839297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction 1.024897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13056E-02 rms(broyden)= 0.13052E-02 rms(prec ) = 0.19073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 12.2030 10.2518 5.7535 2.8907 2.8907 2.2087 1.6630 1.6630 1.5330 1.5330 1.1649 0.9473 0.9473 0.8048 0.8048 0.7082 0.7082 0.0209 0.5501 0.5501 0.5891 0.5522 0.4309 0.3961 0.3838 0.1661 0.1667 0.1716 0.1822 0.3667 0.3397 0.3286 0.2165 0.2259 0.3071 0.3089 0.2935 0.2802 0.2741 0.2491 0.2477 0.2446 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67647926 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403559.77665250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57479421 PAW double counting = 62796.47376888 -61175.04283115 entropy T*S EENTRO = -0.00133934 eigenvalues EBANDS = -2527.01223753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12646367 eV energy without entropy = -413.12512433 energy(sigma->0) = -413.12601722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2764 total energy-change (2. order) :-0.6167094E-04 (-0.2250448E-07) number of electron 674.0000011 magnetization -0.0025189 augmentation part 200.2687882 magnetization -0.0013368 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.158363 electrons x Angstroem Tr[quadrupol] -14373.844654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000734 eV added-field ion interaction 1.026123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43398E-03 rms(broyden)= 0.43283E-03 rms(prec ) = 0.59586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 12.1979 9.9321 6.0692 2.9669 2.9669 2.4188 1.6609 1.6609 1.5727 1.5727 1.3278 0.9756 0.9756 0.8672 0.7638 0.7638 0.0199 0.6600 0.6600 0.5639 0.5639 0.6024 0.5422 0.4307 0.3959 0.1662 0.1667 0.1716 0.1822 0.3676 0.2098 0.3344 0.3344 0.3267 0.2252 0.3088 0.3002 0.2936 0.2796 0.2730 0.2491 0.2446 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67770411 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403559.86041421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57485323 PAW double counting = 62796.45767536 -61175.02694751 entropy T*S EENTRO = -0.00133626 eigenvalues EBANDS = -2526.92961456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12652534 eV energy without entropy = -413.12518909 energy(sigma->0) = -413.12607992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3319 total energy-change (2. order) :-0.8092427E-04 (-0.4754535E-07) number of electron 674.0000011 magnetization 0.0001089 augmentation part 200.2688159 magnetization 0.0011255 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.159236 electrons x Angstroem Tr[quadrupol] -14373.851771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000742 eV added-field ion interaction 1.031780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47181E-03 rms(broyden)= 0.47080E-03 rms(prec ) = 0.67729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 11.6496 7.5962 7.5962 3.0271 2.2590 1.8889 1.6821 1.6821 1.2262 1.2262 0.9265 0.9265 0.7456 0.7456 0.8789 0.7034 0.7034 0.0189 0.6402 0.5500 0.5500 0.4298 0.3982 0.1667 0.1715 0.1818 0.3644 0.3553 0.3331 0.2211 0.3089 0.3078 0.2853 0.2853 0.2806 0.2307 0.2367 0.2539 0.2451 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68335263 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403559.95931804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57482727 PAW double counting = 62796.40853879 -61174.97799618 entropy T*S EENTRO = -0.00133521 eigenvalues EBANDS = -2526.83623002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12660627 eV energy without entropy = -413.12527106 energy(sigma->0) = -413.12616120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.5286502E-04 (-0.9206376E-07) number of electron 674.0000011 magnetization -0.0025354 augmentation part 200.2687963 magnetization -0.0022525 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.160087 electrons x Angstroem Tr[quadrupol] -14373.834418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000750 eV added-field ion interaction 0.559654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47258E-03 rms(broyden)= 0.47158E-03 rms(prec ) = 0.70444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 11.9981 7.9702 7.9702 3.5975 2.4631 1.8178 1.8178 1.6593 1.2693 1.2693 0.8663 0.8663 0.8304 0.8304 0.8851 0.7183 0.7183 0.0189 0.6508 0.5776 0.5776 0.4274 0.4055 0.1667 0.1714 0.1818 0.3627 0.3627 0.3647 0.3324 0.3072 0.3072 0.2200 0.2296 0.2362 0.2454 0.2485 0.2485 0.2916 0.2773 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21121844 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403560.07245338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57497248 PAW double counting = 62796.39431393 -61174.96368495 entropy T*S EENTRO = -0.00133638 eigenvalues EBANDS = -2526.25124377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12665913 eV energy without entropy = -413.12532275 energy(sigma->0) = -413.12621367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3109 total energy-change (2. order) :-0.4427695E-04 (-0.3240564E-07) number of electron 674.0000011 magnetization -0.0016345 augmentation part 200.2688328 magnetization -0.0008776 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.160555 electrons x Angstroem Tr[quadrupol] -14373.813339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000754 eV added-field ion interaction 0.082256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36819E-03 rms(broyden)= 0.36690E-03 rms(prec ) = 0.52446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 12.0137 8.1655 8.1655 3.6588 2.4647 1.9008 1.9008 1.4502 1.3243 1.3243 0.8917 0.8917 0.8273 0.8273 0.8869 0.7453 0.7453 0.0196 0.6896 0.6175 0.6175 0.4265 0.4265 0.3800 0.3800 0.1667 0.1715 0.1814 0.3648 0.2068 0.3435 0.2246 0.2297 0.2445 0.2463 0.2500 0.3239 0.3125 0.2773 0.2922 0.2922 0.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73381609 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403560.09800716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57479146 PAW double counting = 62796.34947772 -61174.91874424 entropy T*S EENTRO = -0.00133610 eigenvalues EBANDS = -2525.74825568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12670341 eV energy without entropy = -413.12536731 energy(sigma->0) = -413.12625804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2599 total energy-change (2. order) :-0.9762647E-05 (-0.1213208E-07) number of electron 674.0000011 magnetization -0.0016345 augmentation part 200.2688328 magnetization -0.0008776 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.160704 electrons x Angstroem Tr[quadrupol] -14373.789941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000756 eV added-field ion interaction -0.397146 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25441342 Ewald energy TEWEN = 353640.03092118 -Hartree energ DENC = -403560.10602513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57478244 PAW double counting = 62796.34244151 -61174.91154370 entropy T*S EENTRO = -0.00133542 eigenvalues EBANDS = -2525.26100078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12671317 eV energy without entropy = -413.12537776 energy(sigma->0) = -413.12626803 -------------------------------------------------------------------------------------------------------- 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 -73.8420 2 -73.8303 3 -73.8372 4 -73.8470 5 -73.8414 6 -73.8452 7 -73.8417 8 -73.8439 9 -73.8517 10 -73.8326 11 -73.8411 12 -73.8306 13 -73.8467 14 -73.8411 15 -73.8470 16 -73.8365 17 -74.3543 18 -74.3692 19 -74.3462 20 -74.3563 21 -74.3509 22 -74.3637 23 -74.3532 24 -74.3716 25 -74.3555 26 -74.3526 27 -74.3600 28 -74.3533 29 -74.3679 30 -74.3610 31 -74.3624 32 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VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75379 E6 (eV) : -19.9710 E8 (eV) : -17.7828 % E8 : 47.10 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 389185.43727388426.72996************ -484.56996 -199.04446 -26.00106 Hartree399410.67799398877.27832************ -285.03432 -190.34603 31.67895 E(xc) -2991.86328 -2992.39957 -3010.20374 -0.69208 -0.16246 -0.19970 Local ************************806536.70671 741.91126 393.67367 -18.82209 n-local 309.02916 302.10924 237.94822 -1.45665 3.78330 0.82156 augment 3336.82644 3338.49486 3450.48654 0.72375 -1.37506 -0.05117 Kinetic 9867.35589 9877.63690 10160.19275 24.59314 -6.13296 10.43192 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.70566 -39.63319 -26.52417 0.01899 0.01442 0.02248 ------------------------------------------------------------------------------------- Total -54.78303 -60.42340 2.02655 -4.50587 0.41042 -2.11911 in kB -28.38073 -31.30277 1.04987 -2.33430 0.21262 -1.09782 external pressure = -19.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.471E+00 0.339E+00 0.287E+04 0.459E+00 -.300E+00 -.287E+04 0.163E-01 -.417E-01 -.102E+01 0.451E-03 0.579E-04 -.388E-02 0.420E+00 -.434E+00 0.287E+04 -.406E+00 0.436E+00 -.287E+04 -.871E-02 -.321E-02 -.977E+00 0.640E-03 0.292E-03 -.374E-02 0.465E+00 -.360E+00 0.287E+04 -.431E+00 0.371E+00 -.287E+04 -.362E-01 -.165E-01 -.103E+01 0.568E-03 -.197E-04 -.414E-02 0.141E+01 -.139E+01 0.287E+04 -.140E+01 0.140E+01 -.287E+04 -.140E-01 -.697E-02 -.102E+01 -.637E-04 0.537E-03 -.387E-02 0.721E+00 0.163E+01 0.287E+04 -.734E+00 -.160E+01 -.287E+04 0.189E-01 -.293E-01 -.105E+01 -.183E-03 0.243E-04 -.364E-02 0.742E+00 0.133E+01 0.287E+04 -.731E+00 -.130E+01 -.287E+04 -.119E-01 -.307E-01 -.109E+01 -.221E-03 0.285E-03 -.378E-02 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-.147E+02 -.103E-03 -.904E-04 0.152E-02 ----------------------------------------------------------------------------------------------- -.511E+02 -.187E+02 0.517E+01 -.568E-13 -.291E-12 0.175E-10 0.511E+02 0.187E+02 -.469E+01 -.434E-03 -.363E-03 -.469E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00067 6.36634 0.02088 0.004674 -0.002995 -0.002930 9.61747 8.76692 0.01591 0.005755 -0.000704 0.002557 8.23194 6.36727 0.02347 -0.001910 -0.004837 -0.023269 6.84393 8.76707 0.02946 -0.000577 -0.000589 -0.011449 12.38520 3.96476 0.02189 0.005465 -0.001356 -0.008239 11.00284 1.56228 0.03123 -0.001168 0.000089 -0.001279 9.61729 3.96491 0.02539 -0.000240 -0.003616 -0.013544 2.68789 1.56438 0.02009 -0.000829 0.000719 0.002890 15.15904 8.76664 0.03337 0.003535 -0.001106 -0.003210 13.77082 6.36794 0.01792 0.003814 -0.002377 -0.006559 12.38602 8.76619 0.02282 0.003421 0.000072 0.005983 5.45820 6.36720 0.01940 0.000785 -0.006148 -0.013234 8.23017 1.56237 0.02755 -0.000283 0.002511 -0.000718 6.84657 3.96361 0.02250 -0.003927 -0.000075 -0.008446 5.45905 1.56306 0.02585 0.003718 0.001477 -0.007028 4.07219 3.96394 0.01760 0.004575 0.001111 -0.015912 12.38649 7.16125 2.31811 0.000719 -0.002023 0.001672 11.00266 4.75713 2.31990 -0.013377 0.002830 0.003926 9.61789 7.16391 2.31583 -0.008015 0.002888 -0.005638 13.77129 4.75951 2.30614 0.014226 0.005171 0.014609 11.00277 9.56056 2.32332 -0.006335 -0.005198 0.009397 4.07569 2.36036 2.31882 -0.002380 -0.001159 -0.012143 8.23418 9.56499 2.31551 -0.003132 -0.016412 0.021582 12.39065 2.35552 2.32132 0.005884 0.004205 0.000730 8.23166 4.75925 2.31506 -0.003591 0.015670 -0.011196 6.84210 7.16044 2.31669 0.006560 0.003251 0.000752 5.45793 4.75729 2.30709 0.000396 0.013801 0.023540 15.15906 7.15900 2.31883 0.007164 -0.005160 0.006353 9.61844 2.35432 2.32301 0.002371 -0.000304 -0.000039 13.77176 9.55997 2.32775 0.006671 0.001284 -0.000237 6.84528 2.35841 2.32284 -0.006980 -0.005657 -0.007789 16.54592 9.55379 2.33693 0.004241 -0.011559 0.005481 5.46167 3.15048 4.57545 -0.034165 -0.002579 -0.066432 4.06649 5.55055 4.55415 0.017355 0.002761 -0.004598 2.67878 3.14983 4.57000 0.024873 0.007325 -0.000781 12.38230 5.54947 4.57006 -0.000101 0.001989 -0.021221 6.84522 0.75471 4.58838 0.005377 0.003379 -0.020241 11.00069 7.95550 4.58308 0.003125 0.001596 -0.020997 4.07164 0.75768 4.58304 -0.000671 -0.001352 -0.020016 13.77294 7.96164 4.57846 -0.004676 -0.013595 -0.010720 9.62100 5.55185 4.56945 -0.011316 -0.000065 -0.016520 8.24162 3.14864 4.57213 -0.017384 0.017421 0.004426 6.84376 5.55494 4.55809 -0.000723 -0.020966 0.020045 11.00442 3.14279 4.58207 -0.018947 0.025267 -0.017654 8.22926 7.97083 4.56566 0.005641 -0.026205 -0.015126 1.29808 0.75303 4.58901 0.001211 -0.007405 -0.020864 5.45822 7.94802 4.59732 -0.003560 -0.011795 -0.015375 9.61849 0.74990 4.59341 -0.008801 0.001942 -0.020253 6.84630 3.93298 6.84078 0.049887 -0.000371 0.094216 5.45267 1.53911 6.88593 0.011066 0.026452 -0.012660 4.04518 3.93374 6.83597 0.054568 -0.000398 0.001267 8.23004 1.54254 6.88871 -0.004547 0.054844 0.082147 5.45346 6.34471 6.85646 0.004227 -0.046624 0.023637 15.15185 8.75159 6.89472 0.003472 -0.003526 -0.004176 13.75219 6.35583 6.84048 0.000174 -0.000867 0.016043 12.38314 8.75237 6.88795 -0.004339 0.002548 -0.010409 2.67710 1.54279 6.88556 0.004138 -0.003128 -0.013263 12.37680 3.94717 6.87892 0.002891 0.001142 -0.016348 10.99772 1.54584 6.89642 0.001564 -0.000495 -0.026773 9.62722 3.94672 6.87497 -0.144717 -0.032787 0.189964 9.61537 8.75579 6.88341 -0.000851 -0.009299 -0.018798 8.24583 6.37045 6.82603 -0.063134 0.002115 -0.063314 6.84521 8.75565 6.89020 -0.005097 -0.012044 -0.022071 11.00023 6.35314 6.88251 -0.001733 -0.002362 -0.039931 8.35638 3.54411 9.43263 0.198813 0.629377 2.144581 8.10503 5.32586 8.80537 2.469641 1.137612 -4.770660 5.51424 4.85103 9.58114 1.493110 -0.324007 0.839454 4.72460 6.19210 9.56555 0.140181 1.402246 0.842263 7.82563 5.22275 9.65485 -2.783696 -0.375272 4.053603 4.76533 5.31212 9.22937 -1.698687 -0.724900 -1.648813 8.61628 3.47638 10.75821 2.252862 -6.028499 -4.211894 6.36457 4.59301 11.36139 -6.267826 -0.918387 -0.299283 7.70899 4.36008 11.39796 4.299563 5.265106 3.170930 ----------------------------------------------------------------------------------- total drift: -0.000376 0.000091 0.008755 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -450.8805057078 eV energy without entropy= -450.8791702907 energy(sigma->0) = -450.88006057 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 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 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 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 7.195 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 0.272 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 7.199 7.838 45 0.366 0.273 7.200 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.199 7.837 49 0.372 0.215 7.215 7.802 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.210 7.791 52 0.375 0.216 7.202 7.793 53 0.361 0.215 7.205 7.781 54 0.374 0.213 7.206 7.794 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.215 7.202 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.218 7.204 7.798 61 0.376 0.215 7.202 7.793 62 0.379 0.222 7.214 7.815 63 0.374 0.213 7.206 7.792 64 0.375 0.215 7.203 7.793 65 0.719 0.273 0.126 1.118 66 1.268 0.875 0.430 2.573 67 1.199 0.702 0.383 2.283 68 1.216 0.679 0.381 2.276 69 0.149 0.644 0.000 0.793 70 0.146 0.648 0.000 0.794 71 0.154 0.635 0.000 0.790 72 0.154 0.639 0.000 0.793 73 0.515 0.701 0.147 1.364 -------------------------------------------------- tot 29.20 21.40 462.31 512.91 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): 5735.222 User time (sec): 4537.299 System time (sec): 1197.923 Elapsed time (sec): 5746.726 Maximum memory used (kb): 213912. Average memory used (kb): N/A Minor page faults: 185568 Major page faults: 6 Voluntary context switches: 2612