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 05:04:37 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 7 2.77 11 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 8 2.77 1 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 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 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- 2 2.77 4 2.77 16 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.79 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 15 2.77 2 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- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.81 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 2.80 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 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 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 2.75 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 2.77 21 2.77 17 2.77 38 2.77 23 2.77 41 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 2.76 18 2.77 36 2.77 17 2.77 28 2.77 22 2.77 27 2.77 24 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77 38 2.77 11 2.80 15 2.80 2 2.81 22 0.244 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 24 2.77 31 2.77 20 2.77 39 2.78 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 39 2.77 21 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 29 2.77 44 2.77 22 2.77 18 2.77 20 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 27 2.77 42 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 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 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 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 18 2.77 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 48 2.77 32 2.77 9 2.79 11 2.80 13 2.81 31 0.495 0.245 0.080- 33 2.75 42 2.77 30 2.77 21 2.77 27 2.77 22 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.76 30 2.77 29 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.82 33 0.329 0.328 0.157- 31 2.75 22 2.76 39 2.76 37 2.77 51 2.77 43 2.77 27 2.78 34 2.78 49 2.78 42 2.78 35 2.79 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 24 2.75 51 2.75 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.78 20 2.78 33 2.79 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 34 2.77 20 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 33 2.77 40 2.77 30 2.77 42 2.77 48 2.77 21 2.77 38 2.77 31 2.78 39 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 21 2.77 41 2.77 36 2.77 39 2.77 37 2.77 61 2.80 56 2.80 64 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.76 21 2.77 23 2.77 35 2.77 38 2.77 46 2.78 37 2.78 22 2.78 50 2.80 57 2.80 61 2.81 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 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 38 2.77 19 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.158- 29 2.76 44 2.76 31 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 49 2.80 53 2.81 44 0.828 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.76 35 2.77 39 2.78 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 32 2.78 26 2.78 28 2.78 63 2.79 54 2.80 48 0.829 0.078 0.158- 40 2.76 32 2.76 46 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.409 0.236- 66 2.76 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80 62 2.80 51 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.408 0.235- 57 2.75 35 2.75 58 2.76 50 2.77 33 2.77 53 2.79 34 2.79 55 2.79 49 2.80 52 0.662 0.160 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.659 0.237- 47 2.78 49 2.78 54 2.79 55 2.79 51 2.79 62 2.79 63 2.79 43 2.81 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.79 47 2.80 48 2.80 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.911 0.237- 50 2.76 55 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 0.160 0.237- 51 2.75 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.75 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.911 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81 45 2.81 62 0.412 0.662 0.235- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.161 0.911 0.237- 57 2.76 59 2.77 61 2.77 62 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 61 2.77 58 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.576 0.360 0.326- 71 1.18 66 1.97 66 0.454 0.553 0.305- 69 0.90 65 1.97 62 2.29 49 2.76 67 0.242 0.508 0.331- 70 0.96 68 1.55 68 0.104 0.649 0.331- 70 0.95 67 1.55 69 0.433 0.566 0.335- 66 0.90 70 0.153 0.562 0.316- 68 0.95 67 0.96 71 0.596 0.354 0.366- 65 1.18 72 0.343 0.464 0.387- 73 0.462 0.467 0.387- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660593990 0.663011370 0.000748890 0.410834880 0.913065380 0.000589100 0.410819960 0.663135590 0.000897810 0.160698430 0.913030340 0.001141860 0.910488480 0.412906840 0.000768100 0.910943970 0.162672720 0.001111600 0.660858860 0.412944920 0.000943480 0.160849680 0.162841480 0.000639280 0.910716760 0.913027260 0.001284700 0.910380810 0.663234700 0.000663060 0.660548400 0.913018560 0.000834270 0.160695490 0.663130670 0.000777520 0.660868250 0.162758170 0.000990080 0.411060290 0.412819540 0.000862070 0.410924210 0.162750380 0.000857880 0.160768950 0.412856040 0.000561910 0.744182610 0.745777840 0.079806690 0.744515480 0.495330680 0.079929830 0.494312680 0.746042820 0.079774920 0.994110700 0.495596310 0.079327720 0.494413680 0.995675180 0.080000220 0.244453960 0.245593180 0.079642700 0.244523660 0.995984480 0.079763310 0.994696090 0.245058710 0.079879190 0.494470300 0.495640140 0.079825060 0.244176770 0.745596240 0.079945850 0.244409470 0.495361700 0.079449050 0.994476110 0.745497010 0.079955560 0.744896790 0.245048290 0.080047220 0.744274500 0.995552120 0.080181000 0.494568150 0.245479390 0.079961320 0.994912880 0.994646440 0.080601710 0.328509670 0.327616520 0.157294500 0.077691620 0.577769990 0.156783250 0.077181980 0.327695490 0.157091920 0.827689020 0.577779770 0.157286620 0.578148900 0.078452230 0.157949350 0.577874360 0.828338060 0.157777840 0.327677280 0.078643820 0.157716680 0.827585420 0.828984120 0.157664940 0.578488480 0.577945130 0.157438070 0.579334350 0.327765110 0.157536460 0.327839130 0.578080910 0.157146930 0.828454500 0.327220670 0.157879030 0.327280730 0.829626960 0.157347670 0.077719890 0.077970500 0.157989120 0.078679830 0.826905310 0.158650080 0.828501120 0.077750250 0.158205670 0.413124420 0.408841780 0.235692710 0.411688350 0.159996780 0.236934720 0.160432700 0.408449810 0.234873080 0.661942560 0.160332390 0.237254860 0.161793360 0.659391160 0.236604820 0.910841350 0.911026380 0.237417740 0.909312730 0.661384530 0.235388440 0.661033620 0.911232480 0.237085980 0.161032800 0.160183560 0.236899410 0.910584320 0.410699470 0.236733200 0.911284740 0.160683070 0.237431270 0.662176100 0.410707440 0.237154870 0.411277570 0.911350740 0.236936450 0.412007170 0.662288310 0.235300050 0.161493420 0.911340610 0.237291130 0.661161020 0.661261120 0.236915990 0.576405380 0.360186630 0.326078140 0.453996000 0.553241780 0.305403570 0.241562230 0.507755800 0.331136820 0.103718370 0.649375230 0.331009330 0.433139850 0.565908840 0.335457570 0.153493410 0.561962010 0.316122820 0.595917920 0.354245430 0.366256910 0.342791190 0.463571610 0.387486000 0.461852040 0.467273150 0.387394440 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66059399 0.66301137 0.00074889 0.41083488 0.91306538 0.00058910 0.41081996 0.66313559 0.00089781 0.16069843 0.91303034 0.00114186 0.91048848 0.41290684 0.00076810 0.91094397 0.16267272 0.00111160 0.66085886 0.41294492 0.00094348 0.16084968 0.16284148 0.00063928 0.91071676 0.91302726 0.00128470 0.91038081 0.66323470 0.00066306 0.66054840 0.91301856 0.00083427 0.16069549 0.66313067 0.00077752 0.66086825 0.16275817 0.00099008 0.41106029 0.41281954 0.00086207 0.41092421 0.16275038 0.00085788 0.16076895 0.41285604 0.00056191 0.74418261 0.74577784 0.07980669 0.74451548 0.49533068 0.07992983 0.49431268 0.74604282 0.07977492 0.99411070 0.49559631 0.07932772 0.49441368 0.99567518 0.08000022 0.24445396 0.24559318 0.07964270 0.24452366 0.99598448 0.07976331 0.99469609 0.24505871 0.07987919 0.49447030 0.49564014 0.07982506 0.24417677 0.74559624 0.07994585 0.24440947 0.49536170 0.07944905 0.99447611 0.74549701 0.07995556 0.74489679 0.24504829 0.08004722 0.74427450 0.99555212 0.08018100 0.49456815 0.24547939 0.07996132 0.99491288 0.99464644 0.08060171 0.32850967 0.32761652 0.15729450 0.07769162 0.57776999 0.15678325 0.07718198 0.32769549 0.15709192 0.82768902 0.57777977 0.15728662 0.57814890 0.07845223 0.15794935 0.57787436 0.82833806 0.15777784 0.32767728 0.07864382 0.15771668 0.82758542 0.82898412 0.15766494 0.57848848 0.57794513 0.15743807 0.57933435 0.32776511 0.15753646 0.32783913 0.57808091 0.15714693 0.82845450 0.32722067 0.15787903 0.32728073 0.82962696 0.15734767 0.07771989 0.07797050 0.15798912 0.07867983 0.82690531 0.15865008 0.82850112 0.07775025 0.15820567 0.41312442 0.40884178 0.23569271 0.41168835 0.15999678 0.23693472 0.16043270 0.40844981 0.23487308 0.66194256 0.16033239 0.23725486 0.16179336 0.65939116 0.23660482 0.91084135 0.91102638 0.23741774 0.90931273 0.66138453 0.23538844 0.66103362 0.91123248 0.23708598 0.16103280 0.16018356 0.23689941 0.91058432 0.41069947 0.23673320 0.91128474 0.16068307 0.23743127 0.66217610 0.41070744 0.23715487 0.41127757 0.91135074 0.23693645 0.41200717 0.66228831 0.23530005 0.16149342 0.91134061 0.23729113 0.66116102 0.66126112 0.23691599 0.57640538 0.36018663 0.32607814 0.45399600 0.55324178 0.30540357 0.24156223 0.50775580 0.33113682 0.10371837 0.64937523 0.33100933 0.43313985 0.56590884 0.33545757 0.15349341 0.56196201 0.31612282 0.59591792 0.35424543 0.36625691 0.34279119 0.46357161 0.38748600 0.46185204 0.46727315 0.38739444 position of ions in cartesian coordinates (Angst): 10.99930845 6.36592770 0.02175706 9.61641612 8.76683034 0.01711478 8.23077766 6.36712041 0.02608355 6.84298437 8.76649391 0.03317379 12.38342167 3.96453999 0.02231516 11.00131155 1.56190802 0.03229466 9.61601442 3.96490562 0.02741037 2.68602757 1.56352837 0.01857263 15.15834463 8.76646433 0.03732363 13.76990767 6.36807201 0.01926349 12.38470511 8.76638080 0.02423756 5.45764569 6.36707317 0.02258883 8.22922104 1.56272847 0.02876421 6.84582791 3.96370178 0.02504521 5.45807357 1.56265367 0.02492348 4.07107549 3.96405223 0.01632484 12.38485873 7.16061297 2.31857687 11.00020816 4.75593548 2.32215438 9.61604500 7.16315718 2.31765387 13.76891762 4.75848594 2.30466163 11.00098904 9.56001133 2.32419938 4.07166959 2.35807182 2.31381256 8.23219826 9.56298109 2.31731657 12.38656537 2.35294009 2.32068317 8.22969803 4.75890677 2.31911056 6.84033788 7.15886933 2.32261980 5.45575539 4.75623332 2.30818656 15.15828067 7.15791657 2.32290190 9.61700804 2.35284004 2.32556484 13.77048849 9.55882977 2.32945148 6.84402952 2.35697926 2.32306924 16.54427026 9.55013385 2.34167412 5.45827895 3.14562189 4.56978468 4.06419761 5.54747950 4.55493163 2.67227204 3.14638013 4.56389924 12.37939711 5.54757341 4.56955574 6.84477429 0.75326193 4.58880965 10.99868436 7.95331791 4.58382687 4.06888286 0.75510149 4.58205002 13.77078702 7.95952108 4.58054685 9.61745261 5.54916112 4.57395573 8.23997050 3.14704859 4.57681420 6.83928131 5.55046481 4.56549741 10.99892232 3.14182112 4.58676668 8.22752309 7.96569333 4.57132939 1.29389805 0.74863658 4.58996506 5.45622274 7.93956131 4.60916755 9.61651264 0.74652184 4.59625636 6.84666221 3.92550917 6.84744180 5.45128107 1.53621488 6.88352519 4.04292181 3.92174566 6.82362957 8.22768462 1.53943725 6.89282603 5.44908789 6.33116813 6.87394080 15.14863417 8.74725281 6.89755808 13.74780965 6.35030754 6.83860202 12.38018365 8.74923169 6.88791966 2.67332376 1.53800826 6.88249935 12.37224779 3.94334585 6.87767055 10.99406011 1.54280432 6.89795116 9.61821517 3.94342237 6.88992108 9.61181916 8.75036717 6.88357545 8.23924328 6.35898522 6.83603408 6.84243141 8.75026990 6.89387976 10.99589263 6.34912261 6.88298104 8.38722434 3.45834498 9.47335658 8.10027531 5.31197101 8.87271045 5.49289439 4.87523572 9.62032344 4.74969355 6.23499981 9.61661955 7.93926449 5.43359424 9.74585165 4.81697365 5.39569861 9.18413052 8.57062316 3.40130034 10.64064678 6.37027682 4.45099962 11.25740306 7.71081172 4.48654009 11.25474302 -------------------------------------------------------------------------------------------------------- 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 4608 (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 : 9008 total energy-change (2. order) : 0.4235642E+04 (-0.2539738E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14345.285450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007312 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963912 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404508.55046197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57985042 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00109002 eigenvalues EBANDS = 2465.70013029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.64155132 eV energy without entropy = 4235.64264133 energy(sigma->0) = 4235.64191465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4337795E+04 (-0.3934857E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14345.285450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007312 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963912 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404508.55046197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57985042 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00287792 eigenvalues EBANDS = -1872.09881094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.15342197 eV energy without entropy = -102.15629989 energy(sigma->0) = -102.15438128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3231461E+03 (-0.3025165E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14345.285450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007312 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963912 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404508.55046197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57985042 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00519617 eigenvalues EBANDS = -2195.24722363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.29951642 eV energy without entropy = -425.30471259 energy(sigma->0) = -425.30124847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8412655E+01 (-0.8318202E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14345.285450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007312 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963912 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404508.55046197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57985042 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00839702 eigenvalues EBANDS = -2203.66307964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.71217158 eV energy without entropy = -433.72056860 energy(sigma->0) = -433.71497059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11496 total energy-change (2. order) :-0.3010739E+00 (-0.3000955E+00) number of electron 674.0000009 magnetization 69.7866117 augmentation part 188.7079186 magnetization 54.5841038 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14345.285450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10288E+02 rms(broyden)= 0.10288E+02 rms(prec ) = 0.10355E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963912 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404508.55046197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57985042 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00846795 eigenvalues EBANDS = -2203.96422442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.01324544 eV energy without entropy = -434.02171338 energy(sigma->0) = -434.01606808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9722 total energy-change (2. order) : 0.5769127E+02 (-0.1152406E+02) number of electron 674.0000010 magnetization 66.4765062 augmentation part 198.7037254 magnetization 48.0071579 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.220422 electrons x Angstroem Tr[quadrupol] -14335.792125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction 1.866609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69989E+01 rms(broyden)= 0.69987E+01 rms(prec ) = 0.72315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51751458 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403773.01433990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.13612645 PAW double counting = 52332.58316345 -50624.00556852 entropy T*S EENTRO = 0.00008561 eigenvalues EBANDS = -2801.94051418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.32197272 eV energy without entropy = -376.32205833 energy(sigma->0) = -376.32200126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) :-0.1861658E+03 (-0.2218737E+02) number of electron 674.0000010 magnetization 64.0501883 augmentation part 191.9420139 magnetization 48.8823712 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -3.115842 electrons x Angstroem Tr[quadrupol] -14356.268919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.284027 eV added-field ion interaction -54.275674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10327E+02 rms(broyden)= 0.10327E+02 rms(prec ) = 0.12413E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 1.3957 0.3121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.09262675 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404574.27071750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.65259970 PAW double counting = 57812.81139289 -56150.01928675 entropy T*S EENTRO = -0.01159380 eigenvalues EBANDS = -2071.14436203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -562.48778096 eV energy without entropy = -562.47618717 energy(sigma->0) = -562.48391637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) : 0.5581336E+02 (-0.1063819E+02) number of electron 674.0000010 magnetization 62.6384346 augmentation part 198.7231373 magnetization 48.1285746 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.184636 electrons x Angstroem Tr[quadrupol] -14354.371314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.296707 eV added-field ion interaction 102.983010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86455E+01 rms(broyden)= 0.86442E+01 rms(prec ) = 0.10788E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7497 1.6167 0.4338 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1456.33862993 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404133.03811509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.48006060 PAW double counting = 60835.90907905 -59205.29040426 entropy T*S EENTRO = 0.00957863 eigenvalues EBANDS = -2584.48480766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.67441900 eV energy without entropy = -506.68399763 energy(sigma->0) = -506.67761188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.1019497E+03 (-0.4541745E+01) number of electron 674.0000010 magnetization 60.3883293 augmentation part 201.3082578 magnetization 49.0044911 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.399417 electrons x Angstroem Tr[quadrupol] -14341.578255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057293 eV added-field ion interaction -45.253565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48201E+01 rms(broyden)= 0.48184E+01 rms(prec ) = 0.66526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7843 1.9211 0.7267 0.3520 0.1373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.34146888 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403893.89298726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.72323651 PAW double counting = 62015.05047125 -60396.66649265 entropy T*S EENTRO = -0.04088777 eigenvalues EBANDS = -2562.64109673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.72472797 eV energy without entropy = -404.68384021 energy(sigma->0) = -404.71109872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.2414704E+02 (-0.5809344E+01) number of electron 674.0000010 magnetization 58.2688688 augmentation part 199.4307180 magnetization 43.6249255 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.572933 electrons x Angstroem Tr[quadrupol] -14358.029191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.072382 eV added-field ion interaction 64.943830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59578E+01 rms(broyden)= 0.59575E+01 rms(prec ) = 0.76325E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7405 2.1483 0.8102 0.3439 0.2805 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.52377552 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404212.76668791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.44696096 PAW double counting = 62696.22380574 -61079.74153079 entropy T*S EENTRO = -0.01949669 eigenvalues EBANDS = -2374.94015567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.87176906 eV energy without entropy = -428.85227237 energy(sigma->0) = -428.86527017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9633 total energy-change (2. order) : 0.4575371E+02 (-0.1165053E+01) number of electron 674.0000010 magnetization 57.6089163 augmentation part 200.5459914 magnetization 42.8469400 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.117593 electrons x Angstroem Tr[quadrupol] -14354.708271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 2.048388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35717E+01 rms(broyden)= 0.35716E+01 rms(prec ) = 0.41204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 1.9211 0.7663 0.7663 0.2753 0.2753 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.70031066 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404227.37329256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.49711966 PAW double counting = 63381.16608838 -61770.22495542 entropy T*S EENTRO = 0.00194288 eigenvalues EBANDS = -2249.28683463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11806124 eV energy without entropy = -383.12000412 energy(sigma->0) = -383.11870887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) : 0.7544592E+01 (-0.7997666E+00) number of electron 674.0000010 magnetization 56.5455432 augmentation part 201.1247078 magnetization 40.3728701 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.317980 electrons x Angstroem Tr[quadrupol] -14350.763381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002958 eV added-field ion interaction -1.102180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27530E+01 rms(broyden)= 0.27529E+01 rms(prec ) = 0.35611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 1.9167 0.7603 0.7603 0.4767 0.2721 0.2721 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54718898 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404127.91680220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59819746 PAW double counting = 62823.76416450 -61204.73551474 entropy T*S EENTRO = -0.00220388 eigenvalues EBANDS = -2348.23005891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57346901 eV energy without entropy = -375.57126513 energy(sigma->0) = -375.57273438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) : 0.6323274E+00 (-0.4498998E+00) number of electron 674.0000010 magnetization 55.2167535 augmentation part 201.0371694 magnetization 39.2735979 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.128934 electrons x Angstroem Tr[quadrupol] -14348.759445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction 0.707167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18684E+01 rms(broyden)= 0.18684E+01 rms(prec ) = 0.21689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6413 1.9994 0.7893 0.7893 0.6807 0.2727 0.2727 0.1216 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35900823 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404094.01017422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.93886689 PAW double counting = 62770.78030240 -61149.36463320 entropy T*S EENTRO = -0.00829222 eigenvalues EBANDS = -2383.03777928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.94114163 eV energy without entropy = -374.93284941 energy(sigma->0) = -374.93837756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) :-0.1204837E+01 (-0.2183428E+00) number of electron 674.0000010 magnetization 53.6846822 augmentation part 200.9147466 magnetization 37.3944266 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.204776 electrons x Angstroem Tr[quadrupol] -14348.558615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001227 eV added-field ion interaction 0.098815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13041E+01 rms(broyden)= 0.13040E+01 rms(prec ) = 0.14661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6130 2.0262 0.8285 0.8285 0.5216 0.4156 0.2851 0.2851 0.1216 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74991559 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404095.23082653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.57101569 PAW double counting = 62950.97006493 -61330.55003659 entropy T*S EENTRO = -0.01330206 eigenvalues EBANDS = -2379.04436983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.14597900 eV energy without entropy = -376.13267695 energy(sigma->0) = -376.14154499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) :-0.3855171E+01 (-0.9544882E-01) number of electron 674.0000010 magnetization 50.8690038 augmentation part 200.8659910 magnetization 34.4066689 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.221119 electrons x Angstroem Tr[quadrupol] -14349.112421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001430 eV added-field ion interaction 0.766440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11215E+01 rms(broyden)= 0.11215E+01 rms(prec ) = 0.13020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 2.0957 1.0190 1.0190 0.6696 0.6696 0.6571 0.2730 0.2730 0.1216 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41733674 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404112.80742611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.75006824 PAW double counting = 63029.59641910 -61409.76464491 entropy T*S EENTRO = -0.00268844 eigenvalues EBANDS = -2362.59177479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.00115038 eV energy without entropy = -379.99846195 energy(sigma->0) = -380.00025424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.5031568E+01 (-0.2028543E+00) number of electron 674.0000010 magnetization 48.0129806 augmentation part 200.6324766 magnetization 32.4364693 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.091729 electrons x Angstroem Tr[quadrupol] -14350.126183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction 0.044264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11120E+01 rms(broyden)= 0.11120E+01 rms(prec ) = 0.12007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7058 2.2013 1.1036 1.1036 0.8883 0.6709 0.6709 0.2751 0.2751 0.1216 0.1987 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69634502 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404150.92977172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65490224 PAW double counting = 63113.60388050 -61494.29009806 entropy T*S EENTRO = 0.00472405 eigenvalues EBANDS = -2325.17426045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.03271863 eV energy without entropy = -385.03744268 energy(sigma->0) = -385.03429331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) :-0.3558613E+01 (-0.1189831E+00) number of electron 674.0000010 magnetization 45.8992806 augmentation part 200.4733519 magnetization 30.8207431 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.042829 electrons x Angstroem Tr[quadrupol] -14350.797878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 0.020667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79985E+00 rms(broyden)= 0.79983E+00 rms(prec ) = 0.85681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7002 2.1053 1.5040 0.9380 0.9380 0.6313 0.6313 0.5392 0.1216 0.2731 0.2731 0.1970 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67294064 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404176.53796043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.24506493 PAW double counting = 63128.80743508 -61509.42665279 entropy T*S EENTRO = -0.00281579 eigenvalues EBANDS = -2300.75090333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.59133189 eV energy without entropy = -388.58851610 energy(sigma->0) = -388.59039330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.2667702E+01 (-0.6638671E-01) number of electron 674.0000010 magnetization 43.2171118 augmentation part 200.4292885 magnetization 28.5893752 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.069192 electrons x Angstroem Tr[quadrupol] -14350.776623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 0.033389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66860E+00 rms(broyden)= 0.66859E+00 rms(prec ) = 0.73110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 2.1138 2.1138 0.8321 0.8321 0.7079 0.7079 0.6700 0.4062 0.2728 0.2728 0.1216 0.1976 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68557596 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404176.74237772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.69774617 PAW double counting = 63010.11782350 -61389.38027775 entropy T*S EENTRO = 0.00010448 eigenvalues EBANDS = -2303.03918810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.25903367 eV energy without entropy = -391.25913815 energy(sigma->0) = -391.25906850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.3827045E+01 (-0.1023467E+00) number of electron 674.0000010 magnetization 41.5859046 augmentation part 200.3729231 magnetization 28.0258471 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.103317 electrons x Angstroem Tr[quadrupol] -14350.564132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction -3.340998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61195E+00 rms(broyden)= 0.61194E+00 rms(prec ) = 0.66007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.1673 2.1673 0.8596 0.8596 0.7685 0.7685 0.5811 0.5811 0.2733 0.2733 0.1216 0.2476 0.1972 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31101715 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404177.58101375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.25614825 PAW double counting = 62881.37301999 -61259.02921032 entropy T*S EENTRO = -0.01541310 eigenvalues EBANDS = -2301.80218680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.08607881 eV energy without entropy = -395.07066571 energy(sigma->0) = -395.08094111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.1892781E+01 (-0.3707089E-01) number of electron 674.0000010 magnetization 40.5940815 augmentation part 200.3495478 magnetization 27.8562771 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.090656 electrons x Angstroem Tr[quadrupol] -14350.767922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction -4.283987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57572E+00 rms(broyden)= 0.57571E+00 rms(prec ) = 0.59429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7002 2.1468 2.1468 0.9138 0.9138 0.8005 0.8005 0.5870 0.5870 0.1216 0.2755 0.2755 0.2554 0.2554 0.1975 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.36809976 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404180.10625149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.95847671 PAW double counting = 62849.21790387 -61226.36814826 entropy T*S EENTRO = -0.02132139 eigenvalues EBANDS = -2299.42917850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.97885951 eV energy without entropy = -396.95753811 energy(sigma->0) = -396.97175238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10533 total energy-change (2. order) :-0.5527901E+00 (-0.1258181E-01) number of electron 674.0000010 magnetization 37.6478678 augmentation part 200.3443118 magnetization 25.4036598 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.079942 electrons x Angstroem Tr[quadrupol] -14350.918981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -4.254741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56167E+00 rms(broyden)= 0.56167E+00 rms(prec ) = 0.57886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 2.2640 2.2640 1.2457 1.2457 0.7611 0.7611 0.6372 0.5687 0.5687 0.3978 0.2732 0.2732 0.1216 0.2432 0.1975 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39739873 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404181.88144494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.65220581 PAW double counting = 62844.78943405 -61221.85583713 entropy T*S EENTRO = -0.02291579 eigenvalues EBANDS = -2298.01205015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.53164965 eV energy without entropy = -397.50873386 energy(sigma->0) = -397.52401105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12163 total energy-change (2. order) :-0.2204235E+01 (-0.6359113E-01) number of electron 674.0000010 magnetization 30.9355243 augmentation part 200.3230394 magnetization 19.8641979 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.095053 electrons x Angstroem Tr[quadrupol] -14351.202335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction -5.342592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53729E+00 rms(broyden)= 0.53728E+00 rms(prec ) = 0.56201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 3.5518 2.4035 1.4155 1.4155 0.7541 0.7541 0.8069 0.5925 0.5925 0.4821 0.1216 0.2735 0.2735 0.2848 0.2438 0.1975 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30947064 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404186.42191375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.13521857 PAW double counting = 62809.24757255 -61185.99248043 entropy T*S EENTRO = -0.01835861 eigenvalues EBANDS = -2293.39695362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.73588488 eV energy without entropy = -399.71752627 energy(sigma->0) = -399.72976534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14113 total energy-change (2. order) :-0.4516368E+01 (-0.2352033E+00) number of electron 674.0000010 magnetization 24.7604568 augmentation part 200.2013340 magnetization 15.8667639 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.145612 electrons x Angstroem Tr[quadrupol] -14351.630758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000620 eV added-field ion interaction -7.315444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62901E+00 rms(broyden)= 0.62900E+00 rms(prec ) = 0.71546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 6.1108 2.2860 1.5151 1.5151 0.7804 0.7804 0.8577 0.5819 0.5819 0.5472 0.1216 0.2735 0.2735 0.3331 0.2700 0.2362 0.1976 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.33626329 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404192.14036107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.08214878 PAW double counting = 62673.24835775 -61048.63271550 entropy T*S EENTRO = -0.00805447 eigenvalues EBANDS = -2288.53945190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.25225333 eV energy without entropy = -404.24419887 energy(sigma->0) = -404.24956851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13801 total energy-change (2. order) :-0.2689993E+01 (-0.1581605E+00) number of electron 674.0000010 magnetization 21.3146440 augmentation part 200.0328834 magnetization 14.8980881 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.159436 electrons x Angstroem Tr[quadrupol] -14352.232784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000744 eV added-field ion interaction -6.582831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64325E+00 rms(broyden)= 0.64324E+00 rms(prec ) = 0.71639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 7.3539 2.2971 1.5853 1.5853 0.7903 0.7903 0.8215 0.5676 0.5676 0.5580 0.3757 0.2735 0.2735 0.1216 0.3146 0.2419 0.2118 0.1971 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.06875273 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404196.58291391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.16504841 PAW double counting = 62566.03742795 -60940.45951975 entropy T*S EENTRO = -0.02434917 eigenvalues EBANDS = -2286.54825216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.94224613 eV energy without entropy = -406.91789696 energy(sigma->0) = -406.93412974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12040 total energy-change (2. order) :-0.1166559E+01 (-0.4324043E-01) number of electron 674.0000010 magnetization 19.0797053 augmentation part 199.9783598 magnetization 14.2417377 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.168737 electrons x Angstroem Tr[quadrupol] -14352.602076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000833 eV added-field ion interaction -5.959990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57956E+00 rms(broyden)= 0.57955E+00 rms(prec ) = 0.62333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 7.8096 2.3151 1.6218 1.6218 0.7960 0.7960 0.7937 0.5597 0.5597 0.5385 0.3483 0.3483 0.2736 0.2736 0.1216 0.2317 0.2317 0.1950 0.1975 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.69150376 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404192.95947261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10495840 PAW double counting = 62522.60744228 -60896.89954703 entropy T*S EENTRO = -0.02982520 eigenvalues EBANDS = -2291.02542417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.10880479 eV energy without entropy = -408.07897958 energy(sigma->0) = -408.09886305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.9161964E+00 (-0.1409131E-01) number of electron 674.0000010 magnetization 17.4243405 augmentation part 199.9712223 magnetization 13.6702849 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.192565 electrons x Angstroem Tr[quadrupol] -14352.660627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001085 eV added-field ion interaction -6.227071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57733E+00 rms(broyden)= 0.57733E+00 rms(prec ) = 0.62198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 8.0273 2.3223 1.6468 1.6468 0.7990 0.7990 0.7926 0.5754 0.5754 0.5464 0.3074 0.3074 0.1216 0.2734 0.2734 0.2985 0.2985 0.2397 0.1974 0.2084 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.42417151 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404186.14251232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20197214 PAW double counting = 62494.63640274 -60868.97327520 entropy T*S EENTRO = -0.02780348 eigenvalues EBANDS = -2297.54551636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02500119 eV energy without entropy = -408.99719771 energy(sigma->0) = -409.01573336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10645 total energy-change (2. order) :-0.4901490E+00 (-0.5599136E-02) number of electron 674.0000010 magnetization 12.6354919 augmentation part 199.9744529 magnetization 9.6223134 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.212567 electrons x Angstroem Tr[quadrupol] -14352.645447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001322 eV added-field ion interaction -6.873861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58064E+00 rms(broyden)= 0.58063E+00 rms(prec ) = 0.62895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 9.0946 2.3063 1.7546 1.7546 0.8028 0.8028 0.7198 0.7198 0.8290 0.5967 0.5967 0.5579 0.3966 0.2735 0.2735 0.1216 0.3207 0.2467 0.2387 0.1976 0.2063 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.77714465 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404180.56916233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69073126 PAW double counting = 62479.23403118 -60853.68868321 entropy T*S EENTRO = -0.02275558 eigenvalues EBANDS = -2302.33801597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51515021 eV energy without entropy = -409.49239463 energy(sigma->0) = -409.50756502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12610 total energy-change (2. order) :-0.5569937E+00 (-0.2365910E-01) number of electron 674.0000010 magnetization 7.2059954 augmentation part 200.0028224 magnetization 5.6390116 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.227901 electrons x Angstroem Tr[quadrupol] -14352.665329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001520 eV added-field ion interaction -6.009802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50048E+00 rms(broyden)= 0.50048E+00 rms(prec ) = 0.52920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 11.3835 2.1472 2.0868 2.0868 0.9539 0.9539 0.7990 0.7990 0.8764 0.5999 0.5999 0.5296 0.5296 0.3476 0.2735 0.2735 0.1216 0.2868 0.2459 0.2378 0.1976 0.2067 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.64100605 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404166.96126588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99264487 PAW double counting = 62460.02215199 -60835.03072171 entropy T*S EENTRO = 0.00650007 eigenvalues EBANDS = -2316.14401908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07214390 eV energy without entropy = -410.07864397 energy(sigma->0) = -410.07431059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12573 total energy-change (2. order) :-0.6239973E+00 (-0.1890603E-01) number of electron 674.0000010 magnetization 5.1642283 augmentation part 200.0826653 magnetization 4.3633480 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.220005 electrons x Angstroem Tr[quadrupol] -14352.605253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001416 eV added-field ion interaction -3.832322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44082E+00 rms(broyden)= 0.44081E+00 rms(prec ) = 0.47280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 13.2431 2.3440 2.3440 1.9821 0.8803 0.8803 0.8149 0.8149 0.8714 0.6393 0.6393 0.5701 0.5701 0.3896 0.2735 0.2735 0.1216 0.3142 0.2473 0.2425 0.2067 0.1975 0.1941 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81858922 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404145.79777724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09228384 PAW double counting = 62484.31825374 -60860.63099742 entropy T*S EENTRO = 0.00569461 eigenvalues EBANDS = -2337.90374776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.69614122 eV energy without entropy = -410.70183583 energy(sigma->0) = -410.69803943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11215 total energy-change (2. order) :-0.5521700E+00 (-0.7223747E-02) number of electron 674.0000010 magnetization 4.5515845 augmentation part 200.1365872 magnetization 4.1348465 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.210541 electrons x Angstroem Tr[quadrupol] -14352.221269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001297 eV added-field ion interaction -4.295645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30324E+00 rms(broyden)= 0.30323E+00 rms(prec ) = 0.32539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 15.6167 2.3638 2.3638 1.9694 0.9014 0.9014 0.9440 0.9440 0.7664 0.7664 0.6618 0.5688 0.5688 0.5438 0.3621 0.2735 0.2735 0.1216 0.3029 0.2498 0.2375 0.1976 0.2066 0.1726 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35538571 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404126.71851510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22229073 PAW double counting = 62547.06264549 -60924.76441918 entropy T*S EENTRO = 0.00190605 eigenvalues EBANDS = -2354.80916471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.24831123 eV energy without entropy = -411.25021728 energy(sigma->0) = -411.24894658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.9566577E+00 (-0.5452120E-02) number of electron 674.0000010 magnetization 3.2858101 augmentation part 200.1818831 magnetization 2.8767737 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.199211 electrons x Angstroem Tr[quadrupol] -14351.776371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001161 eV added-field ion interaction -4.658855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27262E+00 rms(broyden)= 0.27262E+00 rms(prec ) = 0.29347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 18.8977 2.3061 2.3061 1.9837 1.1571 1.1571 1.0411 1.0411 0.7653 0.7653 0.5877 0.5877 0.6120 0.6120 0.3945 0.2735 0.2735 0.1216 0.3217 0.2902 0.2485 0.2377 0.1976 0.2067 0.1707 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99231152 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404108.76764209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10217669 PAW double counting = 62556.84118766 -60935.00043764 entropy T*S EENTRO = 0.00148029 eigenvalues EBANDS = -2371.77560512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20496893 eV energy without entropy = -412.20644922 energy(sigma->0) = -412.20546236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11283 total energy-change (2. order) :-0.9128305E+00 (-0.8107800E-02) number of electron 674.0000010 magnetization 3.6606766 augmentation part 200.2515779 magnetization 3.3673351 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.171155 electrons x Angstroem Tr[quadrupol] -14351.162946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000857 eV added-field ion interaction -2.981395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21425E+00 rms(broyden)= 0.21425E+00 rms(prec ) = 0.24314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 20.5963 2.3243 2.3243 1.8674 1.4730 1.4730 1.0374 1.0374 0.7728 0.7728 0.5950 0.5950 0.6034 0.6034 0.5421 0.3631 0.2735 0.2735 0.1216 0.3078 0.2529 0.2455 0.2369 0.1976 0.2066 0.1707 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67007523 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404078.82801178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94382760 PAW double counting = 62557.63761368 -60936.21972191 entropy T*S EENTRO = 0.00204868 eigenvalues EBANDS = -2402.72519068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.11779941 eV energy without entropy = -413.11984809 energy(sigma->0) = -413.11848230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) :-0.5694736E+00 (-0.3645321E-02) number of electron 674.0000010 magnetization 3.9317875 augmentation part 200.2544922 magnetization 3.4939592 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.153947 electrons x Angstroem Tr[quadrupol] -14350.704159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000693 eV added-field ion interaction -1.303678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19831E+00 rms(broyden)= 0.19831E+00 rms(prec ) = 0.22345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 21.1626 2.3897 2.3897 1.6777 1.6472 1.6472 1.0014 1.0014 0.7788 0.7788 0.5986 0.5986 0.6059 0.6059 0.5794 0.3696 0.2735 0.2735 0.1216 0.3185 0.2764 0.2525 0.2354 0.1976 0.2058 0.2048 0.1706 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34795538 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404063.69518457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32080672 PAW double counting = 62584.05381560 -60962.86948551 entropy T*S EENTRO = 0.00194873 eigenvalues EBANDS = -2419.24868914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68727300 eV energy without entropy = -413.68922172 energy(sigma->0) = -413.68792257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10311 total energy-change (2. order) :-0.2043852E+00 (-0.1575280E-02) number of electron 674.0000010 magnetization 3.4804186 augmentation part 200.2565878 magnetization 2.9773583 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.141902 electrons x Angstroem Tr[quadrupol] -14350.368644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000589 eV added-field ion interaction 0.068475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15832E+00 rms(broyden)= 0.15832E+00 rms(prec ) = 0.17462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 21.9512 2.4633 2.4633 1.7610 1.7610 1.4970 0.9642 0.9642 0.8004 0.8004 0.6318 0.6318 0.5901 0.5901 0.5772 0.5772 0.3684 0.2735 0.2735 0.1216 0.3055 0.2629 0.2440 0.2400 0.1976 0.2067 0.1738 0.1702 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72021332 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404053.85920630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09077391 PAW double counting = 62601.24442234 -60980.17546633 entropy T*S EENTRO = 0.00332694 eigenvalues EBANDS = -2430.31728182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89165815 eV energy without entropy = -413.89498509 energy(sigma->0) = -413.89276713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.1227055E+00 (-0.7654296E-03) number of electron 674.0000010 magnetization 2.4126153 augmentation part 200.2690811 magnetization 1.9849206 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.105078 electrons x Angstroem Tr[quadrupol] -14349.805123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction -4.024998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14723E+00 rms(broyden)= 0.14723E+00 rms(prec ) = 0.16809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 22.6904 2.5170 2.5170 1.7539 1.7539 1.5050 0.9615 0.9615 0.8060 0.8060 0.7991 0.7991 0.5715 0.5715 0.5875 0.5875 0.3759 0.2735 0.2735 0.1216 0.3086 0.3086 0.2518 0.2518 0.2376 0.1976 0.2066 0.1707 0.1707 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62700650 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404041.97842817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92468243 PAW double counting = 62608.00800560 -60987.06506178 entropy T*S EENTRO = 0.00170769 eigenvalues EBANDS = -2437.93383576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01436370 eV energy without entropy = -414.01607139 energy(sigma->0) = -414.01493293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10923 total energy-change (2. order) :-0.6219637E-01 (-0.9665690E-03) number of electron 674.0000010 magnetization 1.5628504 augmentation part 200.2929633 magnetization 1.3274312 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.067427 electrons x Angstroem Tr[quadrupol] -14349.136295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -3.789826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11636E+00 rms(broyden)= 0.11636E+00 rms(prec ) = 0.13473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 23.0486 2.6466 2.6466 1.6519 1.6519 1.6237 0.9941 0.9941 0.9422 0.9422 0.7750 0.7750 0.5803 0.5803 0.5762 0.5611 0.5611 0.3707 0.2735 0.2735 0.1216 0.3160 0.2859 0.2547 0.2405 0.2405 0.1976 0.2067 0.1711 0.1698 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86236848 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404022.57097152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78856932 PAW double counting = 62606.16564399 -60985.30596470 entropy T*S EENTRO = -0.00079692 eigenvalues EBANDS = -2457.41696849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07656007 eV energy without entropy = -414.07576315 energy(sigma->0) = -414.07629443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.8624055E-01 (-0.9062009E-03) number of electron 674.0000010 magnetization 1.2108926 augmentation part 200.3057869 magnetization 1.1261788 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.046968 electrons x Angstroem Tr[quadrupol] -14348.505305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -2.920210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84586E-01 rms(broyden)= 0.84584E-01 rms(prec ) = 0.91405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 23.2069 2.7496 2.7496 1.6792 1.6792 1.5340 1.0163 1.0163 1.0046 1.0046 0.7700 0.7700 0.5910 0.5910 0.6194 0.5580 0.5580 0.4524 0.3668 0.2735 0.2735 0.1216 0.3052 0.2823 0.2479 0.2479 0.2378 0.1976 0.2067 0.1710 0.1699 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73205275 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -404003.63770460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66098444 PAW double counting = 62604.93501486 -60984.03540075 entropy T*S EENTRO = -0.00152241 eigenvalues EBANDS = -2477.21778469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16280062 eV energy without entropy = -414.16127821 energy(sigma->0) = -414.16229315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.1222945E+00 (-0.3486698E-03) number of electron 674.0000010 magnetization 0.9487378 augmentation part 200.3068554 magnetization 0.9205543 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.036690 electrons x Angstroem Tr[quadrupol] -14348.117242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -2.281157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72168E-01 rms(broyden)= 0.72167E-01 rms(prec ) = 0.76853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 23.5174 2.8852 2.8852 1.7822 1.7822 1.3062 1.1871 1.1871 1.0287 1.0287 0.7884 0.7884 0.7439 0.7439 0.5841 0.5841 0.5872 0.5872 0.3740 0.2735 0.2735 0.1216 0.3375 0.3114 0.2724 0.2520 0.2404 0.2404 0.1976 0.2067 0.1710 0.1698 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37113078 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403992.54773627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52555933 PAW double counting = 62607.74237533 -60986.78514730 entropy T*S EENTRO = -0.00131231 eigenvalues EBANDS = -2488.99152452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28509517 eV energy without entropy = -414.28378286 energy(sigma->0) = -414.28465773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) :-0.7930227E-01 (-0.3502241E-03) number of electron 674.0000010 magnetization 0.6556449 augmentation part 200.3084946 magnetization 0.6589237 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.022080 electrons x Angstroem Tr[quadrupol] -14347.685707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.306892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79669E-01 rms(broyden)= 0.79668E-01 rms(prec ) = 0.87357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 23.7741 3.4949 2.5886 1.9787 1.9787 1.3359 1.3359 1.0221 1.0221 1.0696 0.7885 0.7885 0.8463 0.8463 0.5832 0.5832 0.5907 0.5907 0.3863 0.3604 0.2735 0.2735 0.1216 0.3111 0.2791 0.2514 0.2431 0.2387 0.1976 0.2067 0.2164 0.1710 0.1698 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34542082 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403979.78145678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43491062 PAW double counting = 62611.49788266 -60990.47496279 entropy T*S EENTRO = -0.00099187 eigenvalues EBANDS = -2502.78675988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36439744 eV energy without entropy = -414.36340557 energy(sigma->0) = -414.36406681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.4593278E-01 (-0.4565778E-03) number of electron 674.0000010 magnetization 0.3888064 augmentation part 200.3092522 magnetization 0.4220622 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.006957 electrons x Angstroem Tr[quadrupol] -14347.189088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.391051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66657E-01 rms(broyden)= 0.66656E-01 rms(prec ) = 0.74738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 23.9090 4.0169 2.3069 2.0650 2.0650 2.0963 1.2187 1.0279 1.0279 0.9931 0.9931 0.7851 0.7851 0.7919 0.5834 0.5834 0.6008 0.6008 0.5387 0.3740 0.2735 0.2735 0.1216 0.3369 0.3094 0.2744 0.2509 0.2411 0.2404 0.1976 0.2067 0.1662 0.1698 0.1711 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26127448 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403965.28844438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38251844 PAW double counting = 62612.01395947 -60990.87551341 entropy T*S EENTRO = -0.00056976 eigenvalues EBANDS = -2518.30511483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41033022 eV energy without entropy = -414.40976045 energy(sigma->0) = -414.41014029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12004 total energy-change (2. order) :-0.6978080E-01 (-0.6820266E-03) number of electron 674.0000010 magnetization 0.1836988 augmentation part 200.3085711 magnetization 0.2367397 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.002687 electrons x Angstroem Tr[quadrupol] -14346.626246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.134995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45751E-01 rms(broyden)= 0.45749E-01 rms(prec ) = 0.48351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 23.9604 4.2469 2.4543 2.4543 2.0818 2.0818 1.0262 1.0262 1.1587 1.1587 1.1106 0.7839 0.7839 0.5837 0.5837 0.6839 0.6839 0.6453 0.6453 0.4036 0.3715 0.2735 0.2735 0.1216 0.3198 0.3088 0.2727 0.2509 0.2406 0.2406 0.1976 0.2067 0.1663 0.1709 0.1702 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51733215 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403949.72785748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32260289 PAW double counting = 62607.36392449 -60986.04231747 entropy T*S EENTRO = -0.00034420 eigenvalues EBANDS = -2534.31501118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48011102 eV energy without entropy = -414.47976681 energy(sigma->0) = -414.47999628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11861 total energy-change (2. order) :-0.1022250E+00 (-0.6794125E-03) number of electron 674.0000010 magnetization 0.0643228 augmentation part 200.3045545 magnetization 0.1204260 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.005813 electrons x Angstroem Tr[quadrupol] -14346.233907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.274704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48188E-01 rms(broyden)= 0.48187E-01 rms(prec ) = 0.56709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 23.9808 4.9840 2.6137 2.1499 2.1499 1.8419 1.3318 1.3318 1.0261 1.0261 1.1693 0.7848 0.7848 0.7943 0.7943 0.5819 0.5819 0.5912 0.5912 0.5379 0.3908 0.3665 0.2735 0.2735 0.1216 0.3092 0.3092 0.2718 0.2512 0.2406 0.2406 0.1976 0.2067 0.1663 0.1709 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37762249 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403939.42775709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22865881 PAW double counting = 62601.77307481 -60980.28982322 entropy T*S EENTRO = -0.00009188 eigenvalues EBANDS = -2544.64557974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58233602 eV energy without entropy = -414.58224414 energy(sigma->0) = -414.58230539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11478 total energy-change (2. order) :-0.4986888E-01 (-0.4130278E-03) number of electron 674.0000010 magnetization 0.0215929 augmentation part 200.3011816 magnetization 0.0768810 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.014142 electrons x Angstroem Tr[quadrupol] -14346.074101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.626093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40255E-01 rms(broyden)= 0.40254E-01 rms(prec ) = 0.45824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 23.9477 6.3989 2.5551 2.4451 2.4451 1.7930 1.7930 1.0285 1.0285 1.0401 1.0401 0.7858 0.7858 0.8889 0.8889 0.5824 0.5824 0.6189 0.6189 0.6102 0.4585 0.3719 0.2735 0.2735 0.1216 0.3301 0.3082 0.2809 0.2670 0.2507 0.2406 0.2406 0.1976 0.2067 0.1663 0.1709 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02622817 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403935.21747932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16744090 PAW double counting = 62602.66469747 -60981.17779072 entropy T*S EENTRO = -0.00009266 eigenvalues EBANDS = -2548.49676852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63220489 eV energy without entropy = -414.63211223 energy(sigma->0) = -414.63217401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11999 total energy-change (2. order) :-0.1009978E+00 (-0.5335727E-03) number of electron 674.0000010 magnetization 0.0216667 augmentation part 200.2986201 magnetization 0.0649820 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.029376 electrons x Angstroem Tr[quadrupol] -14345.964511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.212872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32411E-01 rms(broyden)= 0.32410E-01 rms(prec ) = 0.36555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 23.8905 7.9115 2.6323 2.5706 2.5706 1.8550 1.8550 1.0267 1.0267 1.1700 1.1700 0.7852 0.7852 0.8607 0.8607 0.5831 0.5831 0.6716 0.6243 0.6243 0.5619 0.3814 0.3716 0.2735 0.2735 0.1216 0.3227 0.3085 0.2737 0.2404 0.2404 0.2504 0.2504 0.1976 0.2067 0.1663 0.1709 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43942991 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403932.46145550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05310992 PAW double counting = 62606.19189146 -60984.76951855 entropy T*S EENTRO = -0.00000081 eigenvalues EBANDS = -2550.58821891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73320269 eV energy without entropy = -414.73320188 energy(sigma->0) = -414.73320242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12131 total energy-change (2. order) :-0.9212324E-01 (-0.5283277E-03) number of electron 674.0000010 magnetization -0.0045220 augmentation part 200.2980280 magnetization 0.0255115 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.047997 electrons x Angstroem Tr[quadrupol] -14345.892827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -1.838508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28317E-01 rms(broyden)= 0.28316E-01 rms(prec ) = 0.35558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 23.9153 8.6725 2.7418 2.6498 2.6498 1.9216 1.9216 1.2686 1.2686 1.0252 1.0252 0.7848 0.7848 0.8769 0.8769 0.7180 0.5826 0.5826 0.6370 0.6370 0.6032 0.4679 0.3707 0.3656 0.2735 0.2735 0.1216 0.3142 0.3097 0.2727 0.2508 0.2404 0.2404 0.2477 0.1976 0.2067 0.1663 0.1709 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81375133 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403930.74988262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95417049 PAW double counting = 62607.88053355 -60986.52855829 entropy T*S EENTRO = -0.00020274 eigenvalues EBANDS = -2551.59669743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82532593 eV energy without entropy = -414.82512319 energy(sigma->0) = -414.82525835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11388 total energy-change (2. order) :-0.4751465E-01 (-0.2210899E-03) number of electron 674.0000010 magnetization -0.0489280 augmentation part 200.2986481 magnetization -0.0202758 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.061018 electrons x Angstroem Tr[quadrupol] -14345.932304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -2.337282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16882E-01 rms(broyden)= 0.16881E-01 rms(prec ) = 0.20497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 23.8784 9.5074 2.7578 2.7578 2.4865 1.9967 1.9967 1.4047 1.4047 1.0256 1.0256 0.9184 0.9184 0.7848 0.7848 0.6998 0.6998 0.5826 0.5826 0.6733 0.5971 0.5971 0.3965 0.3820 0.2735 0.2735 0.1216 0.3389 0.3118 0.3081 0.2729 0.1976 0.2067 0.2402 0.2402 0.2502 0.2472 0.1663 0.1709 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31493641 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403931.90673908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90197273 PAW double counting = 62605.64565618 -60984.33151519 entropy T*S EENTRO = -0.00028980 eigenvalues EBANDS = -2549.89842163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87284058 eV energy without entropy = -414.87255079 energy(sigma->0) = -414.87274398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11447 total energy-change (2. order) :-0.4720664E-01 (-0.1708578E-03) number of electron 674.0000010 magnetization -0.0652818 augmentation part 200.2978022 magnetization -0.0351392 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.073255 electrons x Angstroem Tr[quadrupol] -14345.976067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -2.587451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10563E-01 rms(broyden)= 0.10563E-01 rms(prec ) = 0.11335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 23.8346 10.5201 3.0711 3.0711 2.0602 2.0602 1.8255 1.8255 1.3341 1.0262 1.0262 1.0014 1.0014 0.7848 0.7848 0.8075 0.8075 0.5828 0.5828 0.6340 0.6174 0.6174 0.4859 0.1216 0.2735 0.2735 0.3855 0.3687 0.3261 0.3072 0.3017 0.2724 0.1976 0.2067 0.2507 0.2403 0.2403 0.2461 0.1663 0.1709 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06471962 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403932.86407746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85578524 PAW double counting = 62601.62162821 -60980.30744767 entropy T*S EENTRO = -0.00039907 eigenvalues EBANDS = -2548.69181588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92004722 eV energy without entropy = -414.91964815 energy(sigma->0) = -414.91991420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.3491101E-01 (-0.5577182E-04) number of electron 674.0000010 magnetization -0.0853115 augmentation part 200.2957404 magnetization -0.0572662 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.079769 electrons x Angstroem Tr[quadrupol] -14345.974151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction -2.817518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83971E-02 rms(broyden)= 0.83969E-02 rms(prec ) = 0.99130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 23.9646 11.2099 3.2848 3.2848 2.1765 2.1765 1.7578 1.7578 1.0266 1.0266 1.1789 1.0626 1.0626 0.7849 0.7849 0.8850 0.8850 0.5828 0.5828 0.6704 0.6233 0.6233 0.5461 0.4463 0.1216 0.2735 0.2735 0.3759 0.3627 0.3191 0.3100 0.2904 0.2724 0.1976 0.2067 0.2507 0.2402 0.2402 0.2461 0.1663 0.1709 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83462317 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403933.11945816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82799822 PAW double counting = 62599.05726967 -60977.71525555 entropy T*S EENTRO = -0.00044385 eigenvalues EBANDS = -2548.24125152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95495823 eV energy without entropy = -414.95451438 energy(sigma->0) = -414.95481028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9942 total energy-change (2. order) :-0.1693857E-01 (-0.2070878E-04) number of electron 674.0000010 magnetization -0.0838407 augmentation part 200.2953387 magnetization -0.0553142 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.084036 electrons x Angstroem Tr[quadrupol] -14345.995373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -2.717502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70766E-02 rms(broyden)= 0.70764E-02 rms(prec ) = 0.84315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 24.0193 11.6761 3.3962 3.3962 2.2492 2.2492 1.6609 1.6609 1.3112 1.0268 1.0268 1.0727 1.0727 0.9611 0.9611 0.7850 0.7850 0.7717 0.5827 0.5827 0.6300 0.6300 0.6043 0.5167 0.3771 0.3771 0.1216 0.2735 0.2735 0.3313 0.3098 0.3098 0.2769 0.2718 0.1976 0.2067 0.2507 0.2403 0.2403 0.2460 0.1663 0.1709 0.1700 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93461857 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403933.48666223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81497785 PAW double counting = 62597.91883184 -60976.55703311 entropy T*S EENTRO = -0.00041710 eigenvalues EBANDS = -2547.99777240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97189680 eV energy without entropy = -414.97147970 energy(sigma->0) = -414.97175777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9780 total energy-change (2. order) :-0.9111605E-02 (-0.1480477E-04) number of electron 674.0000010 magnetization -0.0213634 augmentation part 200.2953029 magnetization 0.0040004 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.088325 electrons x Angstroem Tr[quadrupol] -14346.027380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction -2.856193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54876E-02 rms(broyden)= 0.54873E-02 rms(prec ) = 0.56437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5683 23.9663 11.8660 2.7312 2.7312 1.9213 1.9213 1.8305 1.4355 1.0258 1.0258 0.9943 0.9943 0.8059 0.6960 0.6960 0.7180 0.6041 0.6041 0.5185 0.5185 0.4163 0.3714 0.3714 0.3293 0.1616 0.1657 0.1725 0.1684 0.1694 0.3069 0.3069 0.1972 0.2080 0.2729 0.2658 0.2658 0.2382 0.2424 0.2491 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79590599 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403934.53321347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80953658 PAW double counting = 62597.76477772 -60976.39372026 entropy T*S EENTRO = -0.00038648 eigenvalues EBANDS = -2546.82546828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98100841 eV energy without entropy = -414.98062193 energy(sigma->0) = -414.98087958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8782 total energy-change (2. order) :-0.3716730E-02 (-0.6138069E-05) number of electron 674.0000010 magnetization -0.0095985 augmentation part 200.2946936 magnetization 0.0011742 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.090275 electrons x Angstroem Tr[quadrupol] -14346.048240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction -2.649914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32674E-02 rms(broyden)= 0.32671E-02 rms(prec ) = 0.35215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 23.9596 11.9924 2.7840 2.7840 1.9194 1.9194 1.8285 1.6204 1.0339 1.0339 1.0141 1.0141 0.9044 0.9044 0.6950 0.6950 0.5873 0.5873 0.6002 0.6002 0.3995 0.3995 0.3877 0.3532 0.1582 0.1661 0.1723 0.1685 0.1695 0.1963 0.3193 0.3098 0.2978 0.2081 0.2729 0.2533 0.2533 0.2569 0.2410 0.2410 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.00217506 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403935.04828232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81191419 PAW double counting = 62598.08582615 -60976.70444217 entropy T*S EENTRO = -0.00038009 eigenvalues EBANDS = -2546.53309574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98472514 eV energy without entropy = -414.98434505 energy(sigma->0) = -414.98459844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8011 total energy-change (2. order) :-0.1737205E-02 (-0.3686531E-05) number of electron 674.0000010 magnetization -0.0190194 augmentation part 200.2949195 magnetization -0.0116756 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.093225 electrons x Angstroem Tr[quadrupol] -14346.079437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction -2.458359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26639E-02 rms(broyden)= 0.26637E-02 rms(prec ) = 0.30756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 23.9841 12.0947 2.8391 2.8391 1.9254 1.9254 1.9170 1.9170 1.0357 1.0357 1.0181 1.0181 1.0052 1.0052 0.7175 0.7175 0.5814 0.5814 0.5970 0.5970 0.5287 0.4145 0.3849 0.3682 0.3339 0.1654 0.1654 0.1727 0.1680 0.1691 0.1956 0.3130 0.3091 0.2088 0.2880 0.2725 0.2494 0.2494 0.2518 0.2409 0.2409 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19371363 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403935.75017071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81260184 PAW double counting = 62598.70623249 -60977.32789088 entropy T*S EENTRO = -0.00037864 eigenvalues EBANDS = -2546.02212986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98646234 eV energy without entropy = -414.98608370 energy(sigma->0) = -414.98633613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7434 total energy-change (2. order) :-0.1065231E-02 (-0.2206839E-05) number of electron 674.0000010 magnetization -0.0158034 augmentation part 200.2953890 magnetization -0.0074278 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.095976 electrons x Angstroem Tr[quadrupol] -14345.913000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000269 eV added-field ion interaction -5.967210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24628E-02 rms(broyden)= 0.24626E-02 rms(prec ) = 0.29104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 23.9775 12.1954 2.9659 2.9659 1.9465 1.9465 2.0383 2.0383 1.0360 1.0360 1.1094 1.1094 1.0159 1.0159 0.7345 0.7345 0.6523 0.5905 0.5905 0.5685 0.5685 0.4284 0.4074 0.3705 0.3645 0.1702 0.1702 0.1670 0.1688 0.1782 0.1919 0.3255 0.3074 0.3074 0.2103 0.2784 0.2723 0.2424 0.2424 0.2509 0.2413 0.2413 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.68484810 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403936.13076167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81178902 PAW double counting = 62598.95632507 -60977.58168082 entropy T*S EENTRO = -0.00038025 eigenvalues EBANDS = -2542.12922679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98752757 eV energy without entropy = -414.98714732 energy(sigma->0) = -414.98740082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7049 total energy-change (2. order) :-0.7412909E-03 (-0.1462238E-05) number of electron 674.0000010 magnetization -0.0025026 augmentation part 200.2953705 magnetization 0.0043233 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.098410 electrons x Angstroem Tr[quadrupol] -14345.830828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000283 eV added-field ion interaction -7.880225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16866E-02 rms(broyden)= 0.16863E-02 rms(prec ) = 0.19060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 23.9684 12.2847 3.2973 2.9049 1.9609 1.9609 2.0852 2.0852 1.0383 1.0383 1.2074 1.2074 1.0198 1.0198 0.8395 0.7260 0.7260 0.6216 0.6216 0.5545 0.5545 0.5539 0.4061 0.3770 0.3770 0.3546 0.1670 0.1704 0.1704 0.1688 0.1819 0.1884 0.3235 0.3057 0.3057 0.2105 0.2399 0.2399 0.2744 0.2722 0.2512 0.2411 0.2411 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.77181896 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403936.50851762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81201369 PAW double counting = 62599.10834578 -60977.73549534 entropy T*S EENTRO = -0.00038783 eigenvalues EBANDS = -2539.83760629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98826886 eV energy without entropy = -414.98788103 energy(sigma->0) = -414.98813959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6734 total energy-change (2. order) :-0.3760234E-03 (-0.8521507E-06) number of electron 674.0000010 magnetization 0.0005876 augmentation part 200.2950229 magnetization 0.0040639 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.099716 electrons x Angstroem Tr[quadrupol] -14345.791640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -8.877354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92738E-03 rms(broyden)= 0.92680E-03 rms(prec ) = 0.97750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 19.5775 12.1453 3.3502 2.2658 2.2658 2.2674 1.4570 1.4570 0.9523 0.9523 0.9068 0.9068 0.9184 0.9184 0.7938 0.5965 0.5837 0.5837 0.4972 0.4389 0.1148 0.4041 0.3833 0.3697 0.3404 0.1663 0.1686 0.1709 0.1702 0.2067 0.3190 0.3117 0.2992 0.2743 0.2709 0.2535 0.2361 0.2467 0.2416 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.77468216 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403936.87345675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81326525 PAW double counting = 62599.23312720 -60977.86077357 entropy T*S EENTRO = -0.00039918 eigenvalues EBANDS = -2538.47664978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98864489 eV energy without entropy = -414.98824570 energy(sigma->0) = -414.98851182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5712 total energy-change (2. order) :-0.2302168E-03 (-0.3857366E-06) number of electron 674.0000010 magnetization -0.0057563 augmentation part 200.2948747 magnetization -0.0033587 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.100256 electrons x Angstroem Tr[quadrupol] -14345.779621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction -9.224538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66790E-03 rms(broyden)= 0.66714E-03 rms(prec ) = 0.72549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 19.3720 12.1445 3.5360 2.5183 2.1170 2.1170 1.5773 1.5773 0.9448 0.9448 1.0114 1.0114 0.8545 0.8545 0.7591 0.6653 0.6653 0.5668 0.5668 0.1168 0.4325 0.4114 0.4114 0.3716 0.3716 0.1663 0.1686 0.1709 0.1702 0.2067 0.3284 0.3134 0.3134 0.2945 0.2725 0.2694 0.2360 0.2532 0.2463 0.2418 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.42749545 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.11605847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81411059 PAW double counting = 62599.27232076 -60977.90018584 entropy T*S EENTRO = -0.00039842 eigenvalues EBANDS = -2537.88771897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98887510 eV energy without entropy = -414.98847668 energy(sigma->0) = -414.98874229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4363 total energy-change (2. order) :-0.2354187E-03 (-0.1302656E-06) number of electron 674.0000010 magnetization -0.0089494 augmentation part 200.2949187 magnetization -0.0052651 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.100492 electrons x Angstroem Tr[quadrupol] -14345.778477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -9.246270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70697E-03 rms(broyden)= 0.70626E-03 rms(prec ) = 0.73234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 19.3271 12.1380 3.8017 2.5409 2.1290 2.1290 1.9269 1.3131 1.3131 0.9263 0.9263 1.0005 0.8888 0.8888 0.7756 0.7756 0.6056 0.5720 0.5720 0.4351 0.4351 0.1165 0.4212 0.3869 0.3712 0.3502 0.1663 0.1686 0.1709 0.1702 0.2067 0.3234 0.3118 0.3118 0.2919 0.2727 0.2697 0.2356 0.2532 0.2418 0.2463 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.40576125 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.17301229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81374327 PAW double counting = 62599.14268095 -60977.77110492 entropy T*S EENTRO = -0.00040023 eigenvalues EBANDS = -2537.80833832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98911052 eV energy without entropy = -414.98871029 energy(sigma->0) = -414.98897711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4658 total energy-change (2. order) :-0.2752491E-03 (-0.1352359E-06) number of electron 674.0000010 magnetization -0.0030998 augmentation part 200.2949307 magnetization 0.0009283 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.100762 electrons x Angstroem Tr[quadrupol] -14345.777410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -9.271145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74142E-03 rms(broyden)= 0.74075E-03 rms(prec ) = 0.76054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 19.1392 12.1817 4.0878 2.2649 2.2649 2.2189 2.2189 1.3491 1.3491 1.0441 1.0441 0.8475 0.8475 0.8875 0.8875 0.8106 0.6078 0.6078 0.5612 0.5612 0.4539 0.4539 0.1170 0.4063 0.3756 0.3693 0.3390 0.1663 0.1686 0.1709 0.1702 0.2066 0.3207 0.3081 0.3047 0.2805 0.2725 0.2665 0.2345 0.2533 0.2418 0.2463 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.38088535 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.27677019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81360214 PAW double counting = 62599.05277548 -60977.68178567 entropy T*S EENTRO = -0.00040036 eigenvalues EBANDS = -2537.67925230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98938577 eV energy without entropy = -414.98898541 energy(sigma->0) = -414.98925232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4682 total energy-change (2. order) :-0.2840008E-03 (-0.1953328E-06) number of electron 674.0000010 magnetization 0.0016147 augmentation part 200.2948284 magnetization 0.0037845 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.100909 electrons x Angstroem Tr[quadrupol] -14345.807145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -8.682485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51159E-03 rms(broyden)= 0.51061E-03 rms(prec ) = 0.55173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 19.0468 12.1883 4.7331 2.4726 2.4726 2.1701 2.1701 1.5646 1.0742 1.0742 1.1258 1.1258 0.9888 0.8282 0.8282 0.7433 0.7433 0.5867 0.5685 0.5685 0.4661 0.4661 0.1169 0.4076 0.3910 0.3695 0.3574 0.1663 0.1686 0.1709 0.1701 0.2067 0.3289 0.3173 0.3108 0.2998 0.2735 0.2715 0.2345 0.2560 0.2528 0.2467 0.2418 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.96954413 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.45931383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81403202 PAW double counting = 62599.03881540 -60977.66807945 entropy T*S EENTRO = -0.00040036 eigenvalues EBANDS = -2538.08582746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98966977 eV energy without entropy = -414.98926941 energy(sigma->0) = -414.98953632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5048 total energy-change (2. order) :-0.2547640E-03 (-0.1788515E-06) number of electron 674.0000010 magnetization -0.0026196 augmentation part 200.2947867 magnetization -0.0018790 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.100981 electrons x Angstroem Tr[quadrupol] -14345.850887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -7.784844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29069E-03 rms(broyden)= 0.28898E-03 rms(prec ) = 0.34172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 11.6614 11.6614 4.1674 2.5206 2.5206 1.8064 1.8064 1.1841 1.1841 1.0190 1.0190 0.8276 0.7819 0.7819 0.6252 0.6252 0.6369 0.6369 0.5086 0.5086 0.0989 0.4347 0.3886 0.3692 0.3583 0.1662 0.1688 0.1688 0.1710 0.3285 0.3141 0.2270 0.2959 0.2902 0.2706 0.2706 0.2419 0.2419 0.2470 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.86718431 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.59516801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81433569 PAW double counting = 62599.01459882 -60977.64381129 entropy T*S EENTRO = -0.00040107 eigenvalues EBANDS = -2538.84822276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98992453 eV energy without entropy = -414.98952346 energy(sigma->0) = -414.98979084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3249 total energy-change (2. order) :-0.2231807E-03 (-0.5022584E-07) number of electron 674.0000010 magnetization -0.0051718 augmentation part 200.2948409 magnetization -0.0037038 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.100910 electrons x Angstroem Tr[quadrupol] -14345.877468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -7.177172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31587E-03 rms(broyden)= 0.31429E-03 rms(prec ) = 0.33436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 11.7103 11.7103 4.7996 3.2538 2.3464 2.0090 1.7528 1.2927 1.2927 1.1207 0.9938 0.8708 0.8708 0.8120 0.6383 0.6383 0.6353 0.6353 0.5005 0.5005 0.0896 0.4711 0.4107 0.1662 0.1688 0.1688 0.1710 0.3704 0.3690 0.3370 0.2270 0.3203 0.3106 0.2930 0.2930 0.2702 0.2709 0.2418 0.2418 0.2468 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47485688 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.56874881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81394756 PAW double counting = 62598.95734224 -60977.58624198 entropy T*S EENTRO = -0.00040079 eigenvalues EBANDS = -2539.48246259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99014772 eV energy without entropy = -414.98974692 energy(sigma->0) = -414.99001412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4012 total energy-change (2. order) :-0.2799967E-03 (-0.1169845E-06) number of electron 674.0000010 magnetization -0.0044260 augmentation part 200.2948609 magnetization -0.0026301 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.100016 electrons x Angstroem Tr[quadrupol] -14346.085878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction -2.935837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58941E-03 rms(broyden)= 0.58855E-03 rms(prec ) = 0.78668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 11.8291 11.8291 5.1243 3.3776 2.3280 2.0298 1.7520 1.2813 1.2813 1.2110 0.9842 0.9235 0.9235 0.8718 0.6359 0.6359 0.6282 0.6282 0.0585 0.5052 0.5052 0.4626 0.4115 0.3923 0.3727 0.3653 0.1709 0.1688 0.1688 0.1663 0.3378 0.3192 0.3096 0.2937 0.2903 0.2280 0.2701 0.2715 0.2535 0.2419 0.2419 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71619792 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.56970738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81361124 PAW double counting = 62598.90853903 -60977.53741993 entropy T*S EENTRO = -0.00039723 eigenvalues EBANDS = -2543.72281115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99042771 eV energy without entropy = -414.99003048 energy(sigma->0) = -414.99029530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.8102122E-04 (-0.3915447E-07) number of electron 674.0000010 magnetization -0.0031057 augmentation part 200.2948393 magnetization -0.0016106 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.099971 electrons x Angstroem Tr[quadrupol] -14346.175942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction -1.144863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36235E-03 rms(broyden)= 0.36098E-03 rms(prec ) = 0.45673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 11.7789 11.7789 6.5850 3.5224 2.2927 2.0173 1.8488 1.7478 1.2052 1.2052 1.0152 1.0152 0.8861 0.8861 0.7838 0.6255 0.6255 0.6133 0.6133 0.6045 0.0601 0.4901 0.4901 0.4082 0.4082 0.1662 0.1709 0.1688 0.1688 0.3666 0.3666 0.3377 0.2280 0.3179 0.3100 0.2926 0.2909 0.2704 0.2704 0.2419 0.2419 0.2465 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50717156 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.57927085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81359354 PAW double counting = 62598.91442497 -60977.54321660 entropy T*S EENTRO = -0.00039916 eigenvalues EBANDS = -2545.50437196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99050873 eV energy without entropy = -414.99010957 energy(sigma->0) = -414.99037568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4107 total energy-change (2. order) :-0.1124984E-03 (-0.1129495E-06) number of electron 674.0000010 magnetization -0.0020762 augmentation part 200.2947878 magnetization -0.0010700 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.100644 electrons x Angstroem Tr[quadrupol] -14346.189871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -0.852293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67980E-03 rms(broyden)= 0.67902E-03 rms(prec ) = 0.99004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 11.7820 11.7820 7.3913 3.5310 2.2768 2.0050 1.9260 1.7473 1.0830 1.0830 1.1478 1.1478 0.9033 0.8800 0.7483 0.7483 0.7378 0.0322 0.6212 0.6212 0.5867 0.5867 0.5099 0.4458 0.4130 0.1662 0.1709 0.1688 0.1688 0.3702 0.3702 0.3467 0.2224 0.3150 0.3150 0.3053 0.2936 0.2762 0.2708 0.2641 0.2531 0.2405 0.2463 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79973802 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.58514739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81356659 PAW double counting = 62598.95685541 -60977.58555922 entropy T*S EENTRO = -0.00040294 eigenvalues EBANDS = -2545.79123148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99062123 eV energy without entropy = -414.99021829 energy(sigma->0) = -414.99048692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) :-0.1056559E-04 (-0.4478037E-08) number of electron 674.0000010 magnetization -0.0003856 augmentation part 200.2947812 magnetization 0.0003064 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.100698 electrons x Angstroem Tr[quadrupol] -14346.205633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -0.552301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44829E-03 rms(broyden)= 0.44719E-03 rms(prec ) = 0.65956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 11.6970 6.5867 3.8686 2.6349 2.3592 1.6454 1.6454 1.4661 1.3180 1.3180 1.1869 1.0378 0.8109 0.8109 0.7053 0.7053 0.5749 0.5749 0.0319 0.5625 0.4676 0.4676 0.4378 0.4213 0.1663 0.1704 0.1684 0.3693 0.3509 0.2136 0.3225 0.3115 0.2973 0.2326 0.2755 0.2427 0.2707 0.2488 0.2508 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09972906 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.60885138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81366054 PAW double counting = 62598.97154591 -60977.60029887 entropy T*S EENTRO = -0.00040209 eigenvalues EBANDS = -2546.06757474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99063180 eV energy without entropy = -414.99022970 energy(sigma->0) = -414.99049777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2549 total energy-change (2. order) :-0.1666005E-04 (-0.1134107E-07) number of electron 674.0000010 magnetization -0.0016832 augmentation part 200.2947611 magnetization -0.0014640 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.100829 electrons x Angstroem Tr[quadrupol] -14346.206046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -0.553020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31999E-03 rms(broyden)= 0.31844E-03 rms(prec ) = 0.47508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 12.0378 6.7317 4.1785 2.4736 2.4736 1.6361 1.6361 1.4927 1.4927 1.2458 1.2458 1.2326 0.9378 0.8309 0.8309 0.7010 0.5665 0.5665 0.0315 0.5576 0.5576 0.5084 0.5084 0.4158 0.3742 0.3514 0.1663 0.1704 0.1684 0.2136 0.2136 0.3227 0.3103 0.2985 0.2823 0.2404 0.2480 0.2510 0.2510 0.2729 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09900945 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.63472736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81377753 PAW double counting = 62598.99284760 -60977.62164670 entropy T*S EENTRO = -0.00040190 eigenvalues EBANDS = -2546.04106687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99064846 eV energy without entropy = -414.99024656 energy(sigma->0) = -414.99051449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) :-0.2792985E-04 (-0.3097873E-07) number of electron 674.0000010 magnetization -0.0006529 augmentation part 200.2947730 magnetization -0.0001632 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.100854 electrons x Angstroem Tr[quadrupol] -14346.190270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -0.854066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16989E-03 rms(broyden)= 0.16695E-03 rms(prec ) = 0.22720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2107 12.1391 6.8833 4.1510 2.6384 2.6384 1.7352 1.7352 1.5352 1.5352 1.3646 1.3646 1.2550 0.8826 0.8387 0.8387 0.7321 0.5781 0.5781 0.0273 0.5779 0.5562 0.4764 0.4764 0.5237 0.4162 0.3742 0.1662 0.1703 0.1683 0.3498 0.2008 0.2135 0.3219 0.3121 0.2969 0.2759 0.2707 0.2611 0.2390 0.2511 0.2511 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79796322 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.62073324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81368920 PAW double counting = 62598.99066335 -60977.61956257 entropy T*S EENTRO = -0.00040074 eigenvalues EBANDS = -2545.75385540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99067639 eV energy without entropy = -414.99027564 energy(sigma->0) = -414.99054281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2918 total energy-change (2. order) :-0.1711994E-04 (-0.2782804E-07) number of electron 674.0000010 magnetization -0.0006016 augmentation part 200.2947588 magnetization -0.0003945 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.100924 electrons x Angstroem Tr[quadrupol] -14346.159394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -1.456904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75005E-04 rms(broyden)= 0.68091E-04 rms(prec ) = 0.86765E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 12.1867 7.1962 4.1972 2.6773 2.6773 1.9628 1.6578 1.4552 1.4552 1.5266 1.5266 1.2667 0.8622 0.8622 0.8253 0.8253 0.5901 0.5901 0.0240 0.6095 0.5537 0.5537 0.4782 0.4782 0.4042 0.3919 0.1663 0.1703 0.1683 0.3723 0.1967 0.3499 0.2141 0.3220 0.3109 0.2973 0.2387 0.2758 0.2477 0.2515 0.2515 0.2613 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19512517 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.61980079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81370207 PAW double counting = 62599.00533900 -60977.63428873 entropy T*S EENTRO = -0.00040089 eigenvalues EBANDS = -2545.15192913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99069351 eV energy without entropy = -414.99029262 energy(sigma->0) = -414.99055988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2708 total energy-change (2. order) :-0.8431525E-05 (-0.2286670E-07) number of electron 674.0000010 magnetization -0.0006016 augmentation part 200.2947588 magnetization -0.0003945 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.100963 electrons x Angstroem Tr[quadrupol] -14346.143823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -1.758700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89332911 Ewald energy TEWEN = 354036.45092647 -Hartree energ DENC = -403937.61369833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81366997 PAW double counting = 62599.00598347 -60977.63494445 entropy T*S EENTRO = -0.00040098 eigenvalues EBANDS = -2544.85620051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99070194 eV energy without entropy = -414.99030096 energy(sigma->0) = -414.99056828 -------------------------------------------------------------------------------------------------------- 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 -73.8693 2 -73.8586 3 -73.8658 4 -73.8780 5 -73.8674 6 -73.8721 7 -73.8691 8 -73.8692 9 -73.8839 10 -73.8604 11 -73.8701 12 -73.8599 13 -73.8772 14 -73.8728 15 -73.8744 16 -73.8624 17 -74.3836 18 -74.3965 19 -74.3720 20 -74.3835 21 -74.3813 22 -74.3908 23 -74.3803 24 -74.3976 25 -74.3813 26 -74.3797 27 -74.3899 28 -74.3835 29 -74.3952 30 -74.3915 31 -74.3936 32 -74.3882 33 -74.3969 34 -74.3815 35 -74.4072 36 -74.3866 37 -74.3845 38 -74.3742 39 -74.3852 40 -74.3899 41 -74.3801 42 -74.3812 43 -74.3875 44 -74.3780 45 -74.3757 46 -74.3851 47 -74.4155 48 -74.3771 49 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72270 E6 (eV) : -19.9481 E8 (eV) : -17.7746 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389526.49604388921.05419************ -374.16351 -211.70925 -29.92732 Hartree399763.99506399338.68050************ -236.90210 -199.30341 16.12586 E(xc) -2992.26261 -2992.56629 -3010.37779 -0.48678 -0.13983 -0.18236 Local ************************807425.09096 587.05059 417.40474 6.08130 n-local 309.33173 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11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.335E+00 0.321E+00 0.287E+04 0.323E+00 -.284E+00 -.287E+04 0.176E-01 -.397E-01 -.103E+01 -.490E-03 -.111E-03 -.121E-02 0.648E+00 0.880E-01 0.288E+04 -.631E+00 -.809E-01 -.287E+04 -.118E-01 -.639E-02 -.972E+00 -.247E-03 0.138E-03 -.118E-02 0.755E+00 -.371E+00 0.287E+04 -.711E+00 0.381E+00 -.287E+04 -.448E-01 -.161E-01 -.103E+01 -.330E-04 -.128E-03 -.102E-02 0.184E+01 -.958E+00 0.287E+04 -.183E+01 0.975E+00 -.287E+04 -.208E-01 -.157E-01 -.101E+01 0.628E-03 -.927E-04 -.132E-02 0.980E+00 0.147E+01 0.287E+04 -.992E+00 -.144E+01 -.287E+04 0.166E-01 -.321E-01 -.105E+01 0.171E-03 -.205E-03 -.115E-02 0.114E+01 0.187E+01 0.287E+04 -.112E+01 -.182E+01 -.287E+04 -.190E-01 -.503E-01 -.108E+01 0.369E-03 0.332E-03 -.148E-02 -.993E-01 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-.652E-04 -.186E-04 0.302E-03 ----------------------------------------------------------------------------------------------- -.573E+02 -.141E+02 0.112E+02 0.256E-12 -.441E-12 0.141E-10 0.573E+02 0.141E+02 -.110E+02 0.593E-04 -.166E-03 -.145E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99931 6.36593 0.02176 0.005466 -0.002204 -0.002612 9.61642 8.76683 0.01711 0.004779 0.000837 0.005358 8.23078 6.36712 0.02608 -0.000853 -0.005883 -0.016481 6.84298 8.76649 0.03317 -0.001275 0.001633 -0.009601 12.38342 3.96454 0.02232 0.004798 -0.003196 -0.009893 11.00131 1.56191 0.03229 -0.000208 0.000663 -0.000055 9.61601 3.96491 0.02741 0.000561 -0.003339 -0.010204 2.68603 1.56353 0.01857 -0.002870 0.001056 -0.000917 15.15834 8.76646 0.03732 0.003945 -0.000023 -0.003044 13.76991 6.36807 0.01926 0.003415 -0.002108 -0.004352 12.38471 8.76638 0.02424 0.003513 0.000663 0.007092 5.45765 6.36707 0.02259 -0.000617 -0.004232 -0.012942 8.22922 1.56273 0.02876 -0.000340 0.001244 0.000179 6.84583 3.96370 0.02505 -0.002403 0.001045 -0.010223 5.45807 1.56265 0.02492 0.004353 0.002744 -0.006387 4.07108 3.96405 0.01632 0.002828 0.001299 -0.015229 12.38486 7.16061 2.31858 -0.000148 -0.004516 0.003475 11.00021 4.75594 2.32215 -0.013223 0.002116 0.004785 9.61605 7.16316 2.31765 -0.007358 0.000180 -0.000840 13.76892 4.75849 2.30466 0.014410 0.004344 0.014457 11.00099 9.56001 2.32420 -0.005217 -0.007155 0.009112 4.07167 2.35807 2.31381 -0.003311 -0.001282 -0.008355 8.23220 9.56298 2.31732 -0.006082 -0.019195 0.021489 12.38657 2.35294 2.32068 0.001412 0.001754 0.000266 8.22970 4.75891 2.31911 -0.006129 0.012183 -0.003437 6.84034 7.15887 2.32262 0.003072 0.001750 0.006282 5.45576 4.75623 2.30819 0.002684 0.014237 0.028092 15.15828 7.15792 2.32290 0.007102 -0.007876 0.010382 9.61701 2.35284 2.32556 0.001859 -0.002133 0.000417 13.77049 9.55883 2.32945 0.005166 -0.000079 0.002500 6.84403 2.35698 2.32307 -0.004759 -0.004002 -0.004596 16.54427 9.55013 2.34167 0.002745 -0.011347 0.005953 5.45828 3.14562 4.56978 -0.018013 0.004449 -0.042558 4.06420 5.54748 4.55493 0.015733 -0.001296 0.000808 2.67227 3.14638 4.56390 0.022484 0.005454 -0.009249 12.37940 5.54757 4.56956 -0.001061 -0.002048 -0.024305 6.84477 0.75326 4.58881 0.001602 -0.001918 -0.025417 10.99868 7.95332 4.58383 0.000766 -0.003142 -0.022920 4.06888 0.75510 4.58205 -0.005164 -0.005138 -0.023942 13.77079 7.95952 4.58055 -0.005533 -0.014388 -0.013165 9.61745 5.54916 4.57396 -0.017126 -0.003609 -0.013956 8.23997 3.14705 4.57681 -0.016348 0.011641 -0.005941 6.83928 5.55046 4.56550 -0.002295 -0.015637 0.019380 10.99892 3.14182 4.58677 -0.016700 0.017481 -0.024986 8.22752 7.96569 4.57133 0.000030 -0.022666 -0.014869 1.29390 0.74864 4.58997 0.001431 -0.012435 -0.020067 5.45622 7.93956 4.60917 -0.003378 -0.013194 -0.015617 9.61651 0.74652 4.59626 -0.007279 -0.000392 -0.023128 6.84666 3.92551 6.84744 0.037120 -0.002448 0.079575 5.45128 1.53621 6.88353 0.006367 0.015472 -0.011968 4.04292 3.92175 6.82363 0.034102 -0.016606 0.004333 8.22768 1.53944 6.89283 -0.005810 0.033923 0.051566 5.44909 6.33117 6.87394 0.003173 -0.033459 0.035717 15.14863 8.74725 6.89756 -0.001672 -0.002589 -0.000727 13.74781 6.35031 6.83860 -0.001023 -0.006534 0.023829 12.38018 8.74923 6.88792 -0.005931 -0.001078 -0.008847 2.67332 1.53801 6.88250 0.003360 -0.007189 -0.010878 12.37225 3.94335 6.87767 -0.000066 -0.003518 -0.012194 10.99406 1.54280 6.89795 -0.002127 -0.003911 -0.022041 9.61822 3.94342 6.88992 -0.094346 -0.022808 0.106842 9.61182 8.75037 6.88358 -0.007090 -0.019746 -0.017346 8.23924 6.35899 6.83603 -0.037149 0.014148 -0.057518 6.84243 8.75027 6.89388 0.000642 -0.015946 -0.019786 10.99589 6.34912 6.88298 -0.010935 -0.009959 -0.034776 8.38722 3.45834 9.47336 0.744675 -0.736601 3.389448 8.10028 5.31197 8.87271 1.460426 -1.612237 -5.294588 5.49289 4.87524 9.62032 0.877775 -0.331010 0.728297 4.74969 6.23500 9.61662 -0.008254 1.196338 0.876926 7.93926 5.43359 9.74585 -1.940110 2.494129 7.289158 4.81697 5.39570 9.18413 -0.968012 -0.466120 -1.502062 8.57062 3.40130 10.64065 0.333818 -3.190541 -4.341610 6.37028 4.45100 11.25740 -8.635775 -1.471708 0.213078 7.71081 4.48654 11.25474 8.250379 4.287659 -1.205169 ----------------------------------------------------------------------------------- total drift: -0.000433 -0.000031 0.000473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.7133990961 eV energy without entropy= -452.7129981133 energy(sigma->0) = -452.71326544 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 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 7.836 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 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.196 7.837 36 0.366 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 7.837 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.217 7.215 7.807 50 0.375 0.214 7.204 7.793 51 0.371 0.214 7.211 7.795 52 0.375 0.216 7.201 7.793 53 0.358 0.216 7.200 7.774 54 0.374 0.213 7.207 7.794 55 0.376 0.215 7.209 7.800 56 0.376 0.215 7.202 7.792 57 0.376 0.215 7.202 7.793 58 0.376 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.205 7.799 61 0.376 0.215 7.202 7.792 62 0.379 0.221 7.213 7.812 63 0.373 0.212 7.206 7.792 64 0.375 0.214 7.203 7.792 65 0.890 0.380 0.198 1.468 66 1.266 0.864 0.433 2.562 67 1.187 0.692 0.373 2.251 68 1.212 0.671 0.378 2.261 69 0.146 0.649 0.000 0.796 70 0.146 0.646 0.000 0.793 71 0.152 0.631 0.000 0.783 72 0.152 0.647 0.000 0.799 73 0.516 0.696 0.137 1.350 -------------------------------------------------- tot 29.35 21.48 462.35 513.18 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 0.000 0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 -0.000 0.000 -0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5504.609 User time (sec): 4502.571 System time (sec): 1002.038 Elapsed time (sec): 5507.338 Maximum memory used (kb): 211744. Average memory used (kb): N/A Minor page faults: 197594 Major page faults: 0 Voluntary context switches: 3122