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 01:45:55 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 2.79 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.77 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 20 2.78 34 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 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 46 2.76 26 2.76 23 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 2.81 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 2.79 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- 52 2.76 66 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 2.30 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 2.81 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 1.19 66 1.97 66 0.454 0.553 0.306- 69 0.88 65 1.97 62 2.30 49 2.76 67 0.241 0.508 0.331- 70 0.96 68 1.55 68 0.104 0.649 0.331- 70 0.94 67 1.55 69 0.433 0.566 0.335- 66 0.88 70 0.154 0.562 0.316- 68 0.94 67 0.96 71 0.596 0.354 0.366- 65 1.19 72 0.344 0.463 0.387- 73 0.461 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) 0.660590940 0.663010530 0.000749710 0.410832330 0.913065050 0.000589930 0.410817380 0.663135780 0.000900500 0.160697300 0.913028670 0.001145280 0.910484290 0.412906620 0.000768780 0.910941110 0.162671710 0.001112500 0.660855840 0.412945220 0.000945490 0.160846980 0.162839210 0.000638050 0.910715110 0.913026800 0.001288120 0.910378260 0.663235230 0.000664320 0.660545000 0.913018970 0.000835230 0.160694300 0.663130740 0.000780610 0.660865780 0.162758980 0.000991090 0.411058780 0.412819660 0.000864550 0.410922350 0.162749070 0.000857300 0.160766210 0.412856190 0.000561330 0.744179620 0.745776700 0.079806960 0.744512840 0.495327450 0.079931560 0.494310160 0.746040930 0.079776460 0.994105780 0.495593270 0.079326000 0.494410500 0.995674520 0.080000670 0.244448240 0.245587470 0.079638730 0.244521420 0.995981320 0.079764120 0.994690390 0.245051990 0.079878650 0.494467520 0.495638130 0.079828540 0.244174730 0.745592090 0.079950610 0.244406470 0.495357610 0.079449040 0.994474790 0.745495060 0.079958630 0.744895240 0.245044770 0.080049350 0.744272720 0.995549230 0.080182330 0.494567400 0.245476110 0.079961650 0.994913140 0.994638220 0.080605500 0.328509990 0.327603650 0.157291020 0.077689060 0.577762360 0.156783860 0.077170420 0.327686220 0.157087130 0.827685010 0.577775200 0.157287000 0.578149540 0.078448790 0.157950550 0.577872490 0.828332860 0.157779200 0.327674710 0.078637800 0.157716640 0.827583150 0.828980120 0.157667130 0.578485410 0.577938690 0.157442290 0.579334630 0.327760010 0.157540630 0.327834430 0.578071000 0.157152540 0.828445800 0.327216610 0.157883820 0.327282410 0.829616060 0.157352920 0.077715490 0.077960600 0.157990570 0.078685870 0.826885030 0.158660560 0.828501620 0.077741730 0.158208820 0.413131630 0.408823110 0.235695830 0.411689190 0.159988050 0.236933070 0.160439430 0.408421040 0.234862540 0.661943330 0.160321440 0.237256760 0.161799130 0.659359650 0.236618470 0.910839840 0.911015600 0.237420130 0.909309820 0.661371180 0.235386050 0.661031540 0.911224640 0.237086220 0.161029920 0.160172150 0.236897170 0.910578970 0.410690130 0.236732520 0.911280510 0.160675800 0.237433240 0.662166800 0.410701230 0.237164320 0.411276290 0.911338960 0.236937130 0.412011010 0.662257390 0.235310420 0.161493270 0.911328520 0.237294830 0.661157060 0.661251940 0.236917480 0.576473340 0.360053030 0.325999310 0.453802530 0.553419690 0.305624420 0.241401690 0.507849520 0.331147100 0.103780690 0.649366470 0.331023080 0.433409160 0.566146100 0.335297130 0.153550700 0.562221020 0.316133240 0.595765230 0.354331990 0.366296660 0.343703920 0.463388910 0.387389230 0.461116150 0.467161820 0.387328780 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) 0.66059094 0.66301053 0.00074971 0.41083233 0.91306505 0.00058993 0.41081738 0.66313578 0.00090050 0.16069730 0.91302867 0.00114528 0.91048429 0.41290662 0.00076878 0.91094111 0.16267171 0.00111250 0.66085584 0.41294522 0.00094549 0.16084698 0.16283921 0.00063805 0.91071511 0.91302680 0.00128812 0.91037826 0.66323523 0.00066432 0.66054500 0.91301897 0.00083523 0.16069430 0.66313074 0.00078061 0.66086578 0.16275898 0.00099109 0.41105878 0.41281966 0.00086455 0.41092235 0.16274907 0.00085730 0.16076621 0.41285619 0.00056133 0.74417962 0.74577670 0.07980696 0.74451284 0.49532745 0.07993156 0.49431016 0.74604093 0.07977646 0.99410578 0.49559327 0.07932600 0.49441050 0.99567452 0.08000067 0.24444824 0.24558747 0.07963873 0.24452142 0.99598132 0.07976412 0.99469039 0.24505199 0.07987865 0.49446752 0.49563813 0.07982854 0.24417473 0.74559209 0.07995061 0.24440647 0.49535761 0.07944904 0.99447479 0.74549506 0.07995863 0.74489524 0.24504477 0.08004935 0.74427272 0.99554923 0.08018233 0.49456740 0.24547611 0.07996165 0.99491314 0.99463822 0.08060550 0.32850999 0.32760365 0.15729102 0.07768906 0.57776236 0.15678386 0.07717042 0.32768622 0.15708713 0.82768501 0.57777520 0.15728700 0.57814954 0.07844879 0.15795055 0.57787249 0.82833286 0.15777920 0.32767471 0.07863780 0.15771664 0.82758315 0.82898012 0.15766713 0.57848541 0.57793869 0.15744229 0.57933463 0.32776001 0.15754063 0.32783443 0.57807100 0.15715254 0.82844580 0.32721661 0.15788382 0.32728241 0.82961606 0.15735292 0.07771549 0.07796060 0.15799057 0.07868587 0.82688503 0.15866056 0.82850162 0.07774173 0.15820882 0.41313163 0.40882311 0.23569583 0.41168919 0.15998805 0.23693307 0.16043943 0.40842104 0.23486254 0.66194333 0.16032144 0.23725676 0.16179913 0.65935965 0.23661847 0.91083984 0.91101560 0.23742013 0.90930982 0.66137118 0.23538605 0.66103154 0.91122464 0.23708622 0.16102992 0.16017215 0.23689717 0.91057897 0.41069013 0.23673252 0.91128051 0.16067580 0.23743324 0.66216680 0.41070123 0.23716432 0.41127629 0.91133896 0.23693713 0.41201101 0.66225739 0.23531042 0.16149327 0.91132852 0.23729483 0.66115706 0.66125194 0.23691748 0.57647334 0.36005303 0.32599931 0.45380253 0.55341969 0.30562442 0.24140169 0.50784952 0.33114710 0.10378069 0.64936647 0.33102308 0.43340916 0.56614610 0.33529713 0.15355070 0.56222102 0.31613324 0.59576523 0.35433199 0.36629666 0.34370392 0.46338891 0.38738923 0.46111615 0.46716182 0.38732878 position of ions in cartesian coordinates (Angst): 10.99926998 6.36591964 0.02178088 9.61638602 8.76682718 0.01713889 8.23075011 6.36712223 0.02616170 6.84296258 8.76647787 0.03327315 12.38337399 3.96453788 0.02233491 11.00127425 1.56189832 0.03232081 9.61598260 3.96490850 0.02746877 2.68598505 1.56350658 0.01853689 15.15832379 8.76645992 0.03742299 13.76988234 6.36807710 0.01930010 12.38466969 8.76638474 0.02426545 5.45763289 6.36707384 0.02267860 8.22919814 1.56273625 0.02879356 6.84581184 3.96370293 0.02511726 5.45804569 1.56264110 0.02490663 4.07104594 3.96405367 0.01630799 12.38481926 7.16060202 2.31858471 11.00016099 4.75590447 2.32220464 9.61600658 7.16313903 2.31769861 13.76884622 4.75845675 2.30461166 11.00095012 9.56000500 2.32421245 4.07157452 2.35801700 2.31369722 8.23215591 9.56295075 2.31734011 12.38646492 2.35287557 2.32066748 8.22965607 4.75888747 2.31921166 6.84029226 7.15882948 2.32275809 5.45569946 4.75619405 2.30818627 15.15825523 7.15789784 2.32299109 9.61697135 2.35280624 2.32562673 13.77045273 9.55880202 2.32949012 6.84400302 2.35694777 2.32307883 16.54422757 9.55005492 2.34178422 5.45821115 3.14549832 4.56968357 4.06412693 5.54740624 4.55494935 2.67209249 3.14629112 4.56376008 12.37932732 5.54752953 4.56956678 6.84476232 0.75322890 4.58884451 10.99863480 7.95326798 4.58386638 4.06882099 0.75504369 4.58204886 13.77073967 7.95948267 4.58061048 9.61738287 5.54909928 4.57407833 8.23994533 3.14699962 4.57693535 6.83917427 5.55036966 4.56566040 10.99880336 3.14178214 4.58690584 8.22748129 7.96558867 4.57148192 1.29379439 0.74854153 4.59000719 5.45617728 7.93936659 4.60947201 9.61647095 0.74644004 4.59634788 6.84663865 3.92532991 6.84753244 5.45124199 1.53613106 6.88347725 4.04283694 3.92146942 6.82332336 8.22763245 1.53933212 6.89288123 5.44897718 6.33086558 6.87433736 15.14855767 8.74714931 6.89762752 13.74770338 6.35017936 6.83853259 12.38011713 8.74915641 6.88792663 2.67322858 1.53789870 6.88243427 12.37213670 3.94325617 6.87765079 10.99397292 1.54273452 6.89800840 9.61807764 3.94336275 6.89019562 9.61173967 8.75025406 6.88359520 8.23911445 6.35868834 6.83633535 6.84236273 8.75015382 6.89398725 10.99579784 6.34903447 6.88302432 8.38723721 3.45706222 9.47106638 8.09911657 5.31367921 8.87912668 5.49163403 4.87613558 9.62062210 4.75033592 6.23491570 9.61701902 7.94356554 5.43587230 9.74119048 4.81904463 5.39818550 9.18443325 8.56941014 3.40213145 10.64180161 6.37938338 4.44924542 11.25459165 7.70203583 4.48547115 11.25283544 -------------------------------------------------------------------------------------------------------- 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) : 0.4237184E+04 (-0.2539860E+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] -14344.985870 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 = 1353.65963910 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404523.08497620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.66185826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00098721 eigenvalues EBANDS = 2464.59906706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.18410316 eV energy without entropy = 4237.18509037 energy(sigma->0) = 4237.18443223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4339247E+04 (-0.3936115E+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] -14344.985870 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 = 1353.65963910 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404523.08497620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.66185826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00259915 eigenvalues EBANDS = -1874.65107910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.06245664 eV energy without entropy = -102.06505579 energy(sigma->0) = -102.06332302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3230683E+03 (-0.3025032E+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] -14344.985870 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 = 1353.65963910 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404523.08497620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.66185826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00502052 eigenvalues EBANDS = -2197.72180328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.13075944 eV energy without entropy = -425.13577996 energy(sigma->0) = -425.13243295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8388540E+01 (-0.8296008E+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] -14344.985870 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 = 1353.65963910 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404523.08497620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.66185826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00837842 eigenvalues EBANDS = -2206.11370148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51929975 eV energy without entropy = -433.52767817 energy(sigma->0) = -433.52209256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11448 total energy-change (2. order) :-0.2955814E+00 (-0.2946231E+00) number of electron 674.0000009 magnetization 69.7865495 augmentation part 188.7185020 magnetization 54.5854675 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14344.985870 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) = 0.10339E+02 rms(broyden)= 0.10339E+02 rms(prec ) = 0.10406E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963910 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404523.08497620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.66185826 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00844884 eigenvalues EBANDS = -2206.40935334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.81488118 eV energy without entropy = -433.82333002 energy(sigma->0) = -433.81769746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9722 total energy-change (2. order) : 0.5778667E+02 (-0.1152511E+02) number of electron 674.0000010 magnetization 66.4576348 augmentation part 198.7254525 magnetization 47.9656365 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.216677 electrons x Angstroem Tr[quadrupol] -14335.529814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction 1.835047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70113E+01 rms(broyden)= 0.70111E+01 rms(prec ) = 0.72429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 1.0799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48600023 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403789.15843564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.28389060 PAW double counting = 52370.20848025 -50661.64813476 entropy T*S EENTRO = 0.00016888 eigenvalues EBANDS = -2802.69775855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.02821054 eV energy without entropy = -376.02837942 energy(sigma->0) = -376.02826684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.1875946E+03 (-0.2240980E+02) number of electron 674.0000009 magnetization 64.0338187 augmentation part 191.9481804 magnetization 48.7854710 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -3.121439 electrons x Angstroem Tr[quadrupol] -14356.171849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.285048 eV added-field ion interaction -54.375309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10377E+02 rms(broyden)= 0.10377E+02 rms(prec ) = 0.12460E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 1.4020 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.99197011 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404596.53827243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.73236361 PAW double counting = 57928.02782113 -56265.53656474 entropy T*S EENTRO = -0.01308356 eigenvalues EBANDS = -2066.78466284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -563.62285027 eV energy without entropy = -563.60976671 energy(sigma->0) = -563.61848908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.5900489E+02 (-0.1064066E+02) number of electron 674.0000010 magnetization 62.6428491 augmentation part 198.7995731 magnetization 48.1424660 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 3.128505 electrons x Angstroem Tr[quadrupol] -14353.611626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.286340 eV added-field ion interaction 91.835680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86078E+01 rms(broyden)= 0.86065E+01 rms(prec ) = 0.10733E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7506 1.6192 0.4323 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1445.20166722 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404147.36330338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.66954904 PAW double counting = 60983.26423724 -59352.93847620 entropy T*S EENTRO = 0.00876609 eigenvalues EBANDS = -2573.95798220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -504.61796373 eV energy without entropy = -504.62672983 energy(sigma->0) = -504.62088576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) : 0.9900137E+02 (-0.4546648E+01) number of electron 674.0000010 magnetization 60.4269885 augmentation part 201.2921263 magnetization 49.2581421 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.425538 electrons x Angstroem Tr[quadrupol] -14341.230512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059452 eV added-field ion interaction -46.099247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48982E+01 rms(broyden)= 0.48965E+01 rms(prec ) = 0.67670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 1.9177 0.7246 0.3482 0.1371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.49362829 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403910.67779858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87667365 PAW double counting = 62145.89481405 -60527.46894829 entropy T*S EENTRO = -0.03913156 eigenvalues EBANDS = -2563.19341282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.61659681 eV energy without entropy = -405.57746524 energy(sigma->0) = -405.60355295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.2205081E+02 (-0.5803406E+01) number of electron 674.0000010 magnetization 58.2587571 augmentation part 199.4723819 magnetization 43.4679912 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.565247 electrons x Angstroem Tr[quadrupol] -14357.657727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071676 eV added-field ion interaction 64.627568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59086E+01 rms(broyden)= 0.59083E+01 rms(prec ) = 0.75466E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7410 2.1513 0.8145 0.3404 0.2805 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.20821912 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404226.94740539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.57995746 PAW double counting = 62828.86473873 -61212.47359116 entropy T*S EENTRO = -0.01592957 eigenvalues EBANDS = -2376.38097924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.66741161 eV energy without entropy = -427.65148204 energy(sigma->0) = -427.66210175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9631 total energy-change (2. order) : 0.4472385E+02 (-0.1139137E+01) number of electron 674.0000010 magnetization 57.5803169 augmentation part 200.5459242 magnetization 42.7845537 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.126468 electrons x Angstroem Tr[quadrupol] -14354.511534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction 2.203061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35828E+01 rms(broyden)= 0.35827E+01 rms(prec ) = 0.41348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6892 1.9259 0.7688 0.7688 0.2748 0.2748 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85492061 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404245.68248273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.73141476 PAW double counting = 63534.42748514 -61923.61967908 entropy T*S EENTRO = 0.00132843 eigenvalues EBANDS = -2248.15412453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94355895 eV energy without entropy = -382.94488738 energy(sigma->0) = -382.94400176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.7617673E+01 (-0.7996832E+00) number of electron 674.0000010 magnetization 56.4952947 augmentation part 201.1318969 magnetization 40.3162494 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.322252 electrons x Angstroem Tr[quadrupol] -14350.567888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003038 eV added-field ion interaction -1.116764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27618E+01 rms(broyden)= 0.27617E+01 rms(prec ) = 0.35749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6571 1.9188 0.7702 0.7702 0.4780 0.2710 0.2710 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53252486 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404146.51804136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82055036 PAW double counting = 62968.91662627 -61349.99208711 entropy T*S EENTRO = -0.00228220 eigenvalues EBANDS = -2346.58075502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.32588575 eV energy without entropy = -375.32360355 energy(sigma->0) = -375.32512502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) : 0.8046203E+00 (-0.4550878E+00) number of electron 674.0000010 magnetization 55.1681935 augmentation part 201.0396486 magnetization 39.2603356 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.123638 electrons x Angstroem Tr[quadrupol] -14348.594422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction 0.678202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18662E+01 rms(broyden)= 0.18661E+01 rms(prec ) = 0.21614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6427 1.9981 0.7984 0.7984 0.6783 0.2719 0.2719 0.1209 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33008194 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404113.55211749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.21482196 PAW double counting = 62917.85133792 -61296.53909147 entropy T*S EENTRO = -0.00813623 eigenvalues EBANDS = -2380.31574049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.52126542 eV energy without entropy = -374.51312918 energy(sigma->0) = -374.51855334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) :-0.1190649E+01 (-0.2190985E+00) number of electron 674.0000010 magnetization 53.6783466 augmentation part 200.9187031 magnetization 37.3933813 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.214661 electrons x Angstroem Tr[quadrupol] -14348.393987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001348 eV added-field ion interaction 0.103438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13158E+01 rms(broyden)= 0.13157E+01 rms(prec ) = 0.14823E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6131 2.0262 0.8321 0.8321 0.5511 0.3793 0.2854 0.2854 0.1209 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75441712 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404114.67626932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.87018544 PAW double counting = 63095.97480979 -61475.59379529 entropy T*S EENTRO = -0.01380148 eigenvalues EBANDS = -2376.52503899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.71191427 eV energy without entropy = -375.69811279 energy(sigma->0) = -375.70731378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.3906009E+01 (-0.9726904E-01) number of electron 674.0000010 magnetization 50.8592338 augmentation part 200.8685451 magnetization 34.4162683 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.232812 electrons x Angstroem Tr[quadrupol] -14348.969287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction 0.806810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11227E+01 rms(broyden)= 0.11226E+01 rms(prec ) = 0.12992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7014 2.0995 1.0309 1.0309 0.6603 0.6603 0.6675 0.2724 0.2724 0.1209 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45755103 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404132.26279161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.97424416 PAW double counting = 63175.31177205 -61555.52839451 entropy T*S EENTRO = -0.00304457 eigenvalues EBANDS = -2360.06483807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61792308 eV energy without entropy = -379.61487851 energy(sigma->0) = -379.61690822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.5243561E+01 (-0.2119182E+00) number of electron 674.0000010 magnetization 48.0111568 augmentation part 200.6430624 magnetization 32.4388273 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.106623 electrons x Angstroem Tr[quadrupol] -14350.001909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction 0.687624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11195E+01 rms(broyden)= 0.11195E+01 rms(prec ) = 0.12086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 2.2119 1.1301 1.1301 0.8924 0.6560 0.6560 0.2744 0.2744 0.1209 0.1985 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33961900 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404169.70352312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72440867 PAW double counting = 63265.66935679 -61646.48028986 entropy T*S EENTRO = 0.00472389 eigenvalues EBANDS = -2323.91335789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.86148407 eV energy without entropy = -384.86620796 energy(sigma->0) = -384.86305870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10742 total energy-change (2. order) :-0.3570421E+01 (-0.1229638E+00) number of electron 674.0000010 magnetization 45.8951426 augmentation part 200.4908974 magnetization 30.8318943 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.061447 electrons x Angstroem Tr[quadrupol] -14350.666219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 0.212945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81392E+00 rms(broyden)= 0.81390E+00 rms(prec ) = 0.87272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 2.1270 1.4441 0.9763 0.9763 0.6229 0.6229 0.5471 0.2723 0.2723 0.1209 0.1968 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86516192 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404194.74616189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.32359589 PAW double counting = 63284.71394694 -61665.49380087 entropy T*S EENTRO = -0.00307245 eigenvalues EBANDS = -2299.58915317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43190520 eV energy without entropy = -388.42883274 energy(sigma->0) = -388.43088104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.2659191E+01 (-0.6765554E-01) number of electron 674.0000010 magnetization 43.2571537 augmentation part 200.4417130 magnetization 28.6402751 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.087086 electrons x Angstroem Tr[quadrupol] -14350.628338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction 0.041964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67697E+00 rms(broyden)= 0.67697E+00 rms(prec ) = 0.74209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.1095 2.1095 0.8418 0.8418 0.7087 0.7087 0.6654 0.4036 0.2721 0.2721 0.1209 0.1974 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69406926 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404195.09576860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.79987714 PAW double counting = 63163.66287079 -61543.03317286 entropy T*S EENTRO = 0.00097283 eigenvalues EBANDS = -2301.61752364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.09109664 eV energy without entropy = -391.09206947 energy(sigma->0) = -391.09142091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.3771640E+01 (-0.1000930E+00) number of electron 674.0000010 magnetization 41.6923698 augmentation part 200.3834377 magnetization 28.1102586 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.120618 electrons x Angstroem Tr[quadrupol] -14350.375822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -3.900550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61460E+00 rms(broyden)= 0.61459E+00 rms(prec ) = 0.66585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7203 2.1671 2.1671 0.8533 0.8533 0.7781 0.7781 0.5775 0.5775 0.2727 0.2727 0.1209 0.2487 0.1970 0.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75135200 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404196.00767223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.40126234 PAW double counting = 63032.06216035 -61409.76896389 entropy T*S EENTRO = -0.01444193 eigenvalues EBANDS = -2299.78401138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.86273628 eV energy without entropy = -394.84829435 energy(sigma->0) = -394.85792231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10753 total energy-change (2. order) :-0.1822380E+01 (-0.3487315E-01) number of electron 674.0000010 magnetization 40.7166121 augmentation part 200.3586351 magnetization 27.9227370 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.107265 electrons x Angstroem Tr[quadrupol] -14350.563323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -5.068945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57782E+00 rms(broyden)= 0.57781E+00 rms(prec ) = 0.59737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 2.1501 2.1501 0.8912 0.8912 0.8252 0.8252 0.5827 0.5827 0.1209 0.2751 0.2751 0.2567 0.2567 0.1973 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58304597 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404198.46141780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.15253504 PAW double counting = 62998.92416022 -61376.10570901 entropy T*S EENTRO = -0.02067364 eigenvalues EBANDS = -2297.25463542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.68511619 eV energy without entropy = -396.66444256 energy(sigma->0) = -396.67822498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) :-0.5320351E+00 (-0.1209500E-01) number of electron 674.0000010 magnetization 37.8967134 augmentation part 200.3532636 magnetization 25.5929836 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.095374 electrons x Angstroem Tr[quadrupol] -14350.709628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000266 eV added-field ion interaction -5.076148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56579E+00 rms(broyden)= 0.56579E+00 rms(prec ) = 0.58317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7498 2.2578 2.2578 1.2322 1.2322 0.7725 0.7725 0.6350 0.5590 0.5590 0.4006 0.1209 0.2725 0.2725 0.2433 0.1973 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57591348 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404200.28136817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.85806967 PAW double counting = 62994.08548429 -61371.17282642 entropy T*S EENTRO = -0.02270973 eigenvalues EBANDS = -2295.75729285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.21715127 eV energy without entropy = -397.19444154 energy(sigma->0) = -397.20958136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12098 total energy-change (2. order) :-0.2057929E+01 (-0.5831708E-01) number of electron 674.0000010 magnetization 31.3653753 augmentation part 200.3347624 magnetization 20.1927134 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.108021 electrons x Angstroem Tr[quadrupol] -14350.991106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -6.071586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53580E+00 rms(broyden)= 0.53580E+00 rms(prec ) = 0.55888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 3.4620 2.4064 1.4121 1.4121 0.7620 0.7620 0.8050 0.5887 0.5887 0.4880 0.1209 0.2728 0.2728 0.2882 0.2437 0.1974 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.58039999 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404204.83223503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44669333 PAW double counting = 62961.42621707 -61338.20921212 entropy T*S EENTRO = -0.01954103 eigenvalues EBANDS = -2291.16498116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.27508051 eV energy without entropy = -399.25553947 energy(sigma->0) = -399.26856683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14109 total energy-change (2. order) :-0.4446508E+01 (-0.2238349E+00) number of electron 674.0000010 magnetization 25.1187225 augmentation part 200.2194809 magnetization 16.0697270 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.157332 electrons x Angstroem Tr[quadrupol] -14351.422334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000724 eV added-field ion interaction -7.904346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62029E+00 rms(broyden)= 0.62027E+00 rms(prec ) = 0.70396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 5.9635 2.2819 1.5162 1.5162 0.7898 0.7898 0.8561 0.5783 0.5783 0.5534 0.1209 0.2727 0.2727 0.3354 0.2727 0.2366 0.1974 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.74725741 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404210.79870646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.43161588 PAW double counting = 62829.87388788 -61205.33002992 entropy T*S EENTRO = -0.00736168 eigenvalues EBANDS = -2286.13583008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.72158852 eV energy without entropy = -403.71422684 energy(sigma->0) = -403.71913462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13852 total energy-change (2. order) :-0.2845945E+01 (-0.1618722E+00) number of electron 674.0000010 magnetization 21.5124720 augmentation part 200.0487048 magnetization 14.9398701 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.172105 electrons x Angstroem Tr[quadrupol] -14352.056641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000867 eV added-field ion interaction -7.106033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63950E+00 rms(broyden)= 0.63949E+00 rms(prec ) = 0.71113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 7.2658 2.2913 1.5879 1.5879 0.8006 0.8006 0.8190 0.5636 0.5636 0.5715 0.3815 0.2728 0.2728 0.1209 0.3187 0.2418 0.2125 0.1970 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54542731 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404215.80776546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.37906152 PAW double counting = 62722.02426373 -61096.51550940 entropy T*S EENTRO = -0.02385551 eigenvalues EBANDS = -2283.66673445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.56753380 eV energy without entropy = -406.54367829 energy(sigma->0) = -406.55958197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12208 total energy-change (2. order) :-0.1235970E+01 (-0.4799052E-01) number of electron 674.0000010 magnetization 19.2635433 augmentation part 199.9916331 magnetization 14.3302576 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.183709 electrons x Angstroem Tr[quadrupol] -14352.448349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000987 eV added-field ion interaction -6.488937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57779E+00 rms(broyden)= 0.57779E+00 rms(prec ) = 0.62105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 7.7362 2.3093 1.6242 1.6242 0.8067 0.8067 0.7893 0.5520 0.5520 0.5610 0.3554 0.3554 0.2728 0.2728 0.1209 0.2347 0.2270 0.1951 0.1966 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.16240245 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404212.45761837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.26926877 PAW double counting = 62676.61038651 -61050.96701944 entropy T*S EENTRO = -0.02960988 eigenvalues EBANDS = -2287.88889219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80350370 eV energy without entropy = -407.77389382 energy(sigma->0) = -407.79363374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.9335845E+00 (-0.1467557E-01) number of electron 674.0000010 magnetization 17.8882794 augmentation part 199.9828573 magnetization 14.0521629 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.208844 electrons x Angstroem Tr[quadrupol] -14352.517554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001276 eV added-field ion interaction -6.753620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57627E+00 rms(broyden)= 0.57627E+00 rms(prec ) = 0.62093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9606 7.8797 2.3146 1.6412 1.6412 0.8088 0.8088 0.7882 0.5615 0.5615 0.5630 0.2728 0.2728 0.3079 0.3079 0.1209 0.2543 0.2543 0.2394 0.1971 0.2098 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.89743071 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404205.90166530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35423340 PAW double counting = 62648.87732032 -61023.28573734 entropy T*S EENTRO = -0.02775818 eigenvalues EBANDS = -2294.14849027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.73708819 eV energy without entropy = -408.70933001 energy(sigma->0) = -408.72783546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.4678978E+00 (-0.4453004E-02) number of electron 674.0000010 magnetization 13.9609701 augmentation part 199.9851224 magnetization 10.7550511 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.226554 electrons x Angstroem Tr[quadrupol] -14352.507818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction -7.326340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58047E+00 rms(broyden)= 0.58047E+00 rms(prec ) = 0.62884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0166 8.6565 2.3086 1.7214 1.7214 0.8118 0.8118 0.8206 0.6631 0.6631 0.5872 0.5872 0.5643 0.3957 0.2728 0.2728 0.1209 0.3268 0.2454 0.2395 0.1975 0.2069 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32448591 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404201.37708933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87166910 PAW double counting = 62635.94589040 -61010.45517418 entropy T*S EENTRO = -0.02411680 eigenvalues EBANDS = -2297.98822959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20498604 eV energy without entropy = -409.18086923 energy(sigma->0) = -409.19694710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12296 total energy-change (2. order) :-0.4549912E+00 (-0.1687395E-01) number of electron 674.0000010 magnetization 8.9634899 augmentation part 200.0024873 magnetization 7.1540828 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.241802 electrons x Angstroem Tr[quadrupol] -14352.543490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001711 eV added-field ion interaction -6.376524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52838E+00 rms(broyden)= 0.52838E+00 rms(prec ) = 0.55911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 10.4125 2.2030 1.9750 1.9750 0.9923 0.9923 0.8080 0.8080 0.8543 0.5902 0.5902 0.5362 0.5362 0.3498 0.2727 0.2727 0.1209 0.2820 0.2462 0.2379 0.1974 0.2074 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.27409299 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404190.61457125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30487457 PAW double counting = 62615.74750734 -60990.67848920 entropy T*S EENTRO = -0.00058921 eigenvalues EBANDS = -2309.19038094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65997725 eV energy without entropy = -409.65938804 energy(sigma->0) = -409.65978085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12625 total energy-change (2. order) :-0.7017507E+00 (-0.1869307E-01) number of electron 674.0000010 magnetization 4.9916085 augmentation part 200.0587353 magnetization 3.8711864 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.237045 electrons x Angstroem Tr[quadrupol] -14352.548152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001644 eV added-field ion interaction -4.129313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44173E+00 rms(broyden)= 0.44173E+00 rms(prec ) = 0.46938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 12.8337 2.3580 2.3580 1.9934 0.9334 0.9334 0.8157 0.8157 0.8661 0.6344 0.6344 0.5762 0.5762 0.3874 0.2727 0.2727 0.1209 0.3141 0.2477 0.2425 0.2074 0.1974 0.1912 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52137059 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404173.62636331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41281067 PAW double counting = 62623.20459933 -60999.10036261 entropy T*S EENTRO = 0.00829215 eigenvalues EBANDS = -2327.27965317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.36172791 eV energy without entropy = -410.37002006 energy(sigma->0) = -410.36449196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) :-0.4646946E+00 (-0.1064014E-01) number of electron 674.0000010 magnetization 4.6430365 augmentation part 200.1432487 magnetization 4.2956945 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.231284 electrons x Angstroem Tr[quadrupol] -14352.144984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction -4.719024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30551E+00 rms(broyden)= 0.30550E+00 rms(prec ) = 0.32391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 14.9867 2.3682 2.3682 1.9632 0.9207 0.9207 0.9147 0.9147 0.7829 0.7829 0.6725 0.5694 0.5694 0.5394 0.3632 0.2727 0.2727 0.1209 0.3039 0.2496 0.2379 0.1974 0.2073 0.1745 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93173822 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404148.40131786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54639989 PAW double counting = 62688.96600506 -61066.62480898 entropy T*S EENTRO = 0.00174976 eigenvalues EBANDS = -2349.74376703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82642248 eV energy without entropy = -410.82817224 energy(sigma->0) = -410.82700573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10708 total energy-change (2. order) :-0.9667211E+00 (-0.5299789E-02) number of electron 674.0000010 magnetization 4.0739373 augmentation part 200.1810043 magnetization 3.6700460 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.221510 electrons x Angstroem Tr[quadrupol] -14351.750348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001435 eV added-field ion interaction -5.180496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27400E+00 rms(broyden)= 0.27400E+00 rms(prec ) = 0.29274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 17.8119 2.2941 2.2941 1.9752 1.0769 1.0769 1.1101 1.1101 0.7763 0.7763 0.5883 0.5883 0.6259 0.6041 0.3962 0.2727 0.2727 0.1209 0.3250 0.2936 0.2483 0.2381 0.1974 0.2075 0.1720 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47039551 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404132.57043282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42860383 PAW double counting = 62705.10106335 -61083.23857956 entropy T*S EENTRO = 0.00136758 eigenvalues EBANDS = -2364.48313989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79314354 eV energy without entropy = -411.79451112 energy(sigma->0) = -411.79359940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.9277884E+00 (-0.7629740E-02) number of electron 674.0000010 magnetization 4.3044613 augmentation part 200.2395616 magnetization 3.8739229 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.176503 electrons x Angstroem Tr[quadrupol] -14350.947282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000911 eV added-field ion interaction -9.920725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24216E+00 rms(broyden)= 0.24215E+00 rms(prec ) = 0.27394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 19.7762 2.2418 2.2418 1.9446 1.3844 1.3844 1.1231 1.1231 0.7813 0.7813 0.5947 0.5947 0.6229 0.6229 0.5114 0.3624 0.2727 0.2727 0.1209 0.3072 0.2520 0.2421 0.2369 0.1974 0.2073 0.1719 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.73069040 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404106.83282725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30718620 PAW double counting = 62708.37742247 -61086.85941324 entropy T*S EENTRO = 0.00316203 eigenvalues EBANDS = -2384.94473094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72093189 eV energy without entropy = -412.72409391 energy(sigma->0) = -412.72198589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) :-0.5410951E+00 (-0.4423159E-02) number of electron 674.0000010 magnetization 4.4546074 augmentation part 200.2503000 magnetization 3.9048815 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.171473 electrons x Angstroem Tr[quadrupol] -14350.594430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000860 eV added-field ion interaction -5.033495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22111E+00 rms(broyden)= 0.22111E+00 rms(prec ) = 0.24411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 20.6636 2.2918 2.2918 1.8237 1.5900 1.5900 1.0630 1.0630 0.7878 0.7878 0.5962 0.5962 0.6304 0.6304 0.5572 0.3711 0.2727 0.2727 0.1209 0.3167 0.2791 0.2514 0.2363 0.2073 0.1974 0.1918 0.1717 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.61797177 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404090.33240084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69102569 PAW double counting = 62728.62539532 -61107.34291821 entropy T*S EENTRO = 0.00431258 eigenvalues EBANDS = -2406.02299176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26202701 eV energy without entropy = -413.26633959 energy(sigma->0) = -413.26346453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10369 total energy-change (2. order) :-0.2788019E+00 (-0.1995016E-02) number of electron 674.0000010 magnetization 3.7609026 augmentation part 200.2578106 magnetization 3.1628389 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.160855 electrons x Angstroem Tr[quadrupol] -14350.320890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000757 eV added-field ion interaction -1.362290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16618E+00 rms(broyden)= 0.16618E+00 rms(prec ) = 0.17768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 21.7118 2.3765 2.3765 1.7486 1.7486 1.5933 1.0121 1.0121 0.8074 0.8074 0.6460 0.6460 0.5881 0.5881 0.5761 0.5761 0.3693 0.2727 0.2727 0.1209 0.3071 0.2658 0.2455 0.2395 0.1974 0.2074 0.1733 0.1704 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28928002 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404077.71887321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36061236 PAW double counting = 62746.78206326 -61125.66300176 entropy T*S EENTRO = 0.00545734 eigenvalues EBANDS = -2422.09394538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54082890 eV energy without entropy = -413.54628624 energy(sigma->0) = -413.54264802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) :-0.1883432E+00 (-0.9367258E-03) number of electron 674.0000010 magnetization 2.6942326 augmentation part 200.2737794 magnetization 2.2147258 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.118066 electrons x Angstroem Tr[quadrupol] -14349.722874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000408 eV added-field ion interaction -5.227082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15339E+00 rms(broyden)= 0.15339E+00 rms(prec ) = 0.17477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 22.4169 2.4572 2.4572 1.7400 1.7400 1.5857 1.0025 1.0025 0.8177 0.8177 0.7782 0.7782 0.5749 0.5749 0.5878 0.5878 0.3766 0.2727 0.2727 0.1209 0.3079 0.3079 0.2525 0.2525 0.2381 0.1974 0.2073 0.1727 0.1703 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.42483739 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404064.78276008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11454147 PAW double counting = 62753.35153713 -61132.38994002 entropy T*S EENTRO = 0.00286943 eigenvalues EBANDS = -2430.94783583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.72917206 eV energy without entropy = -413.73204149 energy(sigma->0) = -413.73012854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) :-0.6311764E-01 (-0.1007052E-02) number of electron 674.0000010 magnetization 1.7505593 augmentation part 200.2947994 magnetization 1.4620913 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.083227 electrons x Angstroem Tr[quadrupol] -14349.126763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction -4.926258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12173E+00 rms(broyden)= 0.12172E+00 rms(prec ) = 0.14224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 22.8348 2.5914 2.5914 1.6405 1.6405 1.6663 1.0270 1.0270 0.9180 0.9180 0.7874 0.7874 0.5824 0.5824 0.5785 0.5785 0.5481 0.3699 0.2727 0.2727 0.1209 0.3170 0.2884 0.2554 0.2411 0.2411 0.1974 0.2074 0.1726 0.1697 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.72586601 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404046.88442890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98382088 PAW double counting = 62752.54511997 -61131.67160060 entropy T*S EENTRO = -0.00020391 eigenvalues EBANDS = -2448.98844159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79228970 eV energy without entropy = -413.79208579 energy(sigma->0) = -413.79222173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.8356596E-01 (-0.1019914E-02) number of electron 674.0000010 magnetization 1.2754606 augmentation part 200.3091137 magnetization 1.1570554 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.066589 electrons x Angstroem Tr[quadrupol] -14348.478817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -4.140120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84262E-01 rms(broyden)= 0.84260E-01 rms(prec ) = 0.90406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 23.0609 2.6967 2.6967 1.6703 1.6703 1.5636 1.0522 1.0522 0.9900 0.9900 0.7798 0.7798 0.5919 0.5919 0.6211 0.5821 0.5821 0.4237 0.3654 0.2727 0.2727 0.1209 0.3057 0.2812 0.2485 0.2485 0.2378 0.1974 0.2074 0.1726 0.1698 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.51207696 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404027.47319813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85355050 PAW double counting = 62751.47594336 -61130.58593535 entropy T*S EENTRO = -0.00140742 eigenvalues EBANDS = -2469.15446403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87585567 eV energy without entropy = -413.87444825 energy(sigma->0) = -413.87538653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.1440278E+00 (-0.4345281E-03) number of electron 674.0000010 magnetization 0.9805617 augmentation part 200.3125607 magnetization 0.9448582 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.055027 electrons x Angstroem Tr[quadrupol] -14348.052342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -3.421277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70166E-01 rms(broyden)= 0.70165E-01 rms(prec ) = 0.74228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 23.3872 2.8523 2.8523 1.7528 1.7528 1.3645 1.1991 1.1991 1.0782 1.0782 0.7988 0.7988 0.7641 0.7641 0.5851 0.5851 0.5884 0.5884 0.3796 0.3542 0.2727 0.2727 0.1209 0.3113 0.2750 0.2510 0.2410 0.2410 0.1974 0.2074 0.1726 0.1697 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23096131 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404014.98224610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68972832 PAW double counting = 62754.10869888 -61133.17400005 entropy T*S EENTRO = -0.00131485 eigenvalues EBANDS = -2482.38928939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01988343 eV energy without entropy = -414.01856857 energy(sigma->0) = -414.01944514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.9615664E-01 (-0.4197102E-03) number of electron 674.0000010 magnetization 0.4666679 augmentation part 200.3144641 magnetization 0.4660169 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.035554 electrons x Angstroem Tr[quadrupol] -14347.571001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.104487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71884E-01 rms(broyden)= 0.71883E-01 rms(prec ) = 0.81121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 23.7447 3.7930 2.5272 1.9844 1.9844 1.6931 1.3038 1.0673 1.0673 0.9456 0.9456 0.7973 0.7973 0.8393 0.5841 0.5841 0.5939 0.5939 0.4720 0.3713 0.2727 0.2727 0.1209 0.3322 0.3095 0.2735 0.2504 0.2414 0.2409 0.1974 0.2074 0.1726 0.1697 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54780316 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -404000.46131710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58073896 PAW double counting = 62758.71186789 -61137.69739815 entropy T*S EENTRO = -0.00094779 eigenvalues EBANDS = -2498.29436549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11604007 eV energy without entropy = -414.11509228 energy(sigma->0) = -414.11572414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12270 total energy-change (2. order) :-0.4299686E-01 (-0.1151072E-02) number of electron 674.0000010 magnetization 0.0657030 augmentation part 200.3175600 magnetization 0.1244543 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.016956 electrons x Angstroem Tr[quadrupol] -14346.696647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.902484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49514E-01 rms(broyden)= 0.49512E-01 rms(prec ) = 0.51355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 23.9846 4.2594 2.2761 2.2761 2.0674 2.0674 1.0713 1.0713 1.1740 1.0630 1.0630 0.7943 0.7943 0.7634 0.5851 0.5851 0.6444 0.6444 0.5863 0.3928 0.3691 0.2727 0.2727 0.1209 0.3155 0.3089 0.2723 0.2506 0.2410 0.2410 0.1974 0.2074 0.1726 0.1697 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74983440 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403975.46688749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53362435 PAW double counting = 62757.82900215 -61136.63156674 entropy T*S EENTRO = -0.00038278 eigenvalues EBANDS = -2524.67023928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.15903693 eV energy without entropy = -414.15865415 energy(sigma->0) = -414.15890934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11691 total energy-change (2. order) :-0.1146774E+00 (-0.7432623E-03) number of electron 674.0000010 magnetization -0.0447139 augmentation part 200.3187755 magnetization 0.0598840 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.013974 electrons x Angstroem Tr[quadrupol] -14346.209264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.702034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56734E-01 rms(broyden)= 0.56733E-01 rms(prec ) = 0.64965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 24.0148 4.5534 2.3450 2.3450 2.0996 2.0996 1.0724 1.0724 1.1845 1.1845 1.0944 0.7945 0.7945 0.7545 0.7545 0.5844 0.5844 0.6110 0.6110 0.4142 0.1209 0.2727 0.2727 0.3793 0.3555 0.3079 0.3006 0.2709 0.2508 0.2410 0.2410 0.1974 0.2074 0.1726 0.1697 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95028737 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403961.62735505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41753945 PAW double counting = 62750.89250015 -61129.53925910 entropy T*S EENTRO = -0.00004517 eigenvalues EBANDS = -2538.86496043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27371433 eV energy without entropy = -414.27366916 energy(sigma->0) = -414.27369928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.4124258E-01 (-0.4250887E-03) number of electron 674.0000010 magnetization -0.0118741 augmentation part 200.3147482 magnetization 0.0867269 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.018760 electrons x Angstroem Tr[quadrupol] -14346.006037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.886538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53676E-01 rms(broyden)= 0.53675E-01 rms(prec ) = 0.61415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 23.9225 5.1571 2.4805 2.1361 2.1361 1.8169 1.3132 1.3132 1.2585 1.0717 1.0717 0.7955 0.7955 0.8143 0.8143 0.5832 0.5832 0.5823 0.5823 0.5427 0.4340 0.3702 0.2727 0.2727 0.1209 0.3150 0.3104 0.2727 0.2507 0.2410 0.2410 0.1974 0.2074 0.1726 0.1661 0.1697 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76577839 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403956.18119211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37487385 PAW double counting = 62748.30973531 -61126.87473275 entropy T*S EENTRO = 0.00009671 eigenvalues EBANDS = -2544.20709477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31495692 eV energy without entropy = -414.31505363 energy(sigma->0) = -414.31498915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11182 total energy-change (2. order) :-0.4877545E-01 (-0.2791826E-03) number of electron 674.0000010 magnetization 0.0587632 augmentation part 200.3099175 magnetization 0.1314704 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.027689 electrons x Angstroem Tr[quadrupol] -14345.899569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.225872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45878E-01 rms(broyden)= 0.45877E-01 rms(prec ) = 0.52806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 23.8220 6.4109 2.5378 2.3702 2.3702 1.7713 1.7713 1.0726 1.0726 1.0873 1.0873 0.7965 0.7965 0.8793 0.8793 0.5839 0.5839 0.6142 0.6142 0.6102 0.4769 0.1209 0.3710 0.2727 0.2727 0.3366 0.3048 0.3030 0.2714 0.2504 0.2415 0.2407 0.1974 0.2074 0.1661 0.1697 0.1726 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42643309 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403953.79465842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32463303 PAW double counting = 62750.30812560 -61128.86978554 entropy T*S EENTRO = -0.00004558 eigenvalues EBANDS = -2546.25601301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36373237 eV energy without entropy = -414.36368678 energy(sigma->0) = -414.36371717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11878 total energy-change (2. order) :-0.8683971E-01 (-0.4275142E-03) number of electron 674.0000010 magnetization -0.0086007 augmentation part 200.3055123 magnetization 0.0309318 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.041741 electrons x Angstroem Tr[quadrupol] -14345.805348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -1.723463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37982E-01 rms(broyden)= 0.37981E-01 rms(prec ) = 0.44809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 23.8764 7.7968 2.5688 2.5688 2.5497 1.8172 1.8172 1.0733 1.0733 1.1727 1.1727 0.7959 0.7959 0.8645 0.8645 0.5845 0.5845 0.6678 0.6326 0.6326 0.5473 0.3864 0.3725 0.2727 0.2727 0.1209 0.3237 0.3086 0.2745 0.2589 0.2509 0.2410 0.2410 0.1974 0.2074 0.1726 0.1661 0.1697 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92881311 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403951.77085333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23420537 PAW double counting = 62753.96921130 -61132.57214150 entropy T*S EENTRO = -0.00000925 eigenvalues EBANDS = -2547.73737624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45057208 eV energy without entropy = -414.45056283 energy(sigma->0) = -414.45056900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12095 total energy-change (2. order) :-0.9489012E-01 (-0.5054808E-03) number of electron 674.0000010 magnetization -0.0877902 augmentation part 200.3062309 magnetization -0.0477625 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.058971 electrons x Angstroem Tr[quadrupol] -14345.737779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.258901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31813E-01 rms(broyden)= 0.31812E-01 rms(prec ) = 0.39962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 23.9737 8.5349 2.6766 2.6766 2.6756 1.8719 1.8719 1.2598 1.2598 1.0715 1.0715 0.7954 0.7954 0.8691 0.8691 0.7348 0.5840 0.5840 0.6360 0.6360 0.5977 0.4538 0.1209 0.2727 0.2727 0.3675 0.3675 0.3134 0.3101 0.2725 0.1974 0.2074 0.2410 0.2410 0.2502 0.2522 0.1726 0.1697 0.1661 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39332403 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403949.81748481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12605257 PAW double counting = 62755.23451843 -61133.91646422 entropy T*S EENTRO = -0.00017674 eigenvalues EBANDS = -2549.06280992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54546220 eV energy without entropy = -414.54528546 energy(sigma->0) = -414.54540329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11531 total energy-change (2. order) :-0.5232997E-01 (-0.2522250E-03) number of electron 674.0000010 magnetization -0.0809524 augmentation part 200.3082820 magnetization -0.0320805 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.072904 electrons x Angstroem Tr[quadrupol] -14345.784146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -2.792633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19375E-01 rms(broyden)= 0.19375E-01 rms(prec ) = 0.22710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 23.8462 9.2723 2.7794 2.6108 2.6108 1.9350 1.9350 1.3859 1.3859 1.0710 1.0710 0.9067 0.9067 0.7954 0.7954 0.6985 0.6985 0.5840 0.5840 0.6884 0.6244 0.5501 0.1209 0.4000 0.3806 0.2727 0.2727 0.3387 0.3090 0.3090 0.2727 0.1974 0.2074 0.2409 0.2409 0.2491 0.2487 0.1726 0.1697 0.1661 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85953861 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403950.95368244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06343027 PAW double counting = 62752.83791125 -61131.57233276 entropy T*S EENTRO = -0.00022830 eigenvalues EBANDS = -2547.33000726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59779217 eV energy without entropy = -414.59756387 energy(sigma->0) = -414.59771607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11271 total energy-change (2. order) :-0.4248123E-01 (-0.1398725E-03) number of electron 674.0000010 magnetization -0.0539267 augmentation part 200.3062818 magnetization -0.0138249 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.084119 electrons x Angstroem Tr[quadrupol] -14345.822388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -3.222229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11859E-01 rms(broyden)= 0.11858E-01 rms(prec ) = 0.12545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5324 23.7122 10.2674 2.8875 2.8875 1.9380 1.9380 1.8358 1.8358 1.5665 1.0714 1.0714 0.9799 0.9799 0.7954 0.7954 0.7990 0.7990 0.5842 0.5842 0.6347 0.6156 0.6156 0.4714 0.1209 0.3929 0.3693 0.2727 0.2727 0.3262 0.3086 0.3013 0.2722 0.1974 0.2074 0.2506 0.2410 0.2410 0.2460 0.1726 0.1697 0.1661 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.42989072 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403952.27978028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02557261 PAW double counting = 62749.57223196 -61128.30158984 entropy T*S EENTRO = -0.00034213 eigenvalues EBANDS = -2545.58383492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64027341 eV energy without entropy = -414.63993128 energy(sigma->0) = -414.64015936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.3739162E-01 (-0.6589363E-04) number of electron 674.0000010 magnetization -0.0992732 augmentation part 200.3033686 magnetization -0.0706730 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.091909 electrons x Angstroem Tr[quadrupol] -14345.829617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction -3.246373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96442E-02 rms(broyden)= 0.96438E-02 rms(prec ) = 0.12281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5538 23.9230 11.1057 3.2617 3.2617 2.1337 2.1337 1.6674 1.6674 1.3479 1.0716 1.0716 1.0262 1.0262 0.7955 0.7955 0.8804 0.8804 0.7108 0.5842 0.5842 0.6270 0.6270 0.5400 0.4388 0.1209 0.2727 0.2727 0.3747 0.3624 0.3185 0.3110 0.2899 0.2722 0.1974 0.2074 0.2505 0.2409 0.2409 0.2457 0.1726 0.1697 0.1661 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.40570720 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403952.54811386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99773490 PAW double counting = 62747.44885190 -61126.14927694 entropy T*S EENTRO = -0.00044455 eigenvalues EBANDS = -2545.32970211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67766502 eV energy without entropy = -414.67722047 energy(sigma->0) = -414.67751684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) :-0.2317982E-01 (-0.3096787E-04) number of electron 674.0000010 magnetization -0.1048109 augmentation part 200.3035003 magnetization -0.0719137 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.096632 electrons x Angstroem Tr[quadrupol] -14345.838865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction -3.413231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77064E-02 rms(broyden)= 0.77062E-02 rms(prec ) = 0.90426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5554 23.9820 11.6138 3.3912 3.3912 2.2106 2.2106 1.5984 1.5984 1.3235 1.0721 1.0721 1.0395 1.0395 0.9743 0.9743 0.7956 0.7956 0.8327 0.5842 0.5842 0.6297 0.6297 0.5994 0.4975 0.1209 0.3803 0.3803 0.2727 0.2727 0.3366 0.3113 0.3113 0.1974 0.2074 0.2811 0.2719 0.2505 0.2410 0.2410 0.2456 0.1726 0.1697 0.1661 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23882341 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403952.84611513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97595846 PAW double counting = 62745.54456419 -61124.22716278 entropy T*S EENTRO = -0.00042380 eigenvalues EBANDS = -2544.88406765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70084484 eV energy without entropy = -414.70042104 energy(sigma->0) = -414.70070358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) :-0.1012648E-01 (-0.1687162E-04) number of electron 674.0000010 magnetization -0.0292038 augmentation part 200.3035319 magnetization 0.0014884 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.101461 electrons x Angstroem Tr[quadrupol] -14345.886517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction -3.281056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63552E-02 rms(broyden)= 0.63550E-02 rms(prec ) = 0.65117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 23.8328 11.8403 2.7083 2.7083 1.8875 1.8875 1.7587 1.4661 1.0766 1.0766 0.9799 0.9799 0.7607 0.7607 0.6885 0.6885 0.6479 0.4974 0.4974 0.5208 0.4498 0.3777 0.3697 0.3356 0.3080 0.3080 0.1552 0.1726 0.1660 0.1670 0.1697 0.1975 0.2074 0.2817 0.2745 0.2728 0.2517 0.2403 0.2429 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37096989 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403953.85938465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96877708 PAW double counting = 62744.92602310 -61123.59760542 entropy T*S EENTRO = -0.00039349 eigenvalues EBANDS = -2544.01693629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71097132 eV energy without entropy = -414.71057783 energy(sigma->0) = -414.71084016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9360 total energy-change (2. order) :-0.4106459E-02 (-0.7593958E-05) number of electron 674.0000010 magnetization -0.0159280 augmentation part 200.3025565 magnetization -0.0028266 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.103431 electrons x Angstroem Tr[quadrupol] -14345.908578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -3.036152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34076E-02 rms(broyden)= 0.34073E-02 rms(prec ) = 0.36587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5542 23.8269 11.9750 2.7488 2.7488 1.8813 1.8813 1.8260 1.6504 1.0805 1.0805 0.9852 0.9852 0.8977 0.8977 0.6834 0.6834 0.5830 0.5830 0.5776 0.5776 0.4883 0.3836 0.3836 0.3581 0.1493 0.1726 0.1660 0.1670 0.1697 0.1966 0.3213 0.2078 0.3094 0.3028 0.2745 0.2699 0.2598 0.2598 0.2419 0.2419 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.61586258 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403954.41511586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97261105 PAW double counting = 62745.22802113 -61123.88330910 entropy T*S EENTRO = -0.00038575 eigenvalues EBANDS = -2543.73034028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71507778 eV energy without entropy = -414.71469204 energy(sigma->0) = -414.71494920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8065 total energy-change (2. order) :-0.1700351E-02 (-0.3748268E-05) number of electron 674.0000010 magnetization -0.0276539 augmentation part 200.3027338 magnetization -0.0183387 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.106296 electrons x Angstroem Tr[quadrupol] -14345.941847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction -2.803110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29376E-02 rms(broyden)= 0.29373E-02 rms(prec ) = 0.33594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5485 23.8519 12.0679 2.8015 2.8015 1.8796 1.8796 1.9224 1.9224 1.0795 1.0795 1.0006 1.0006 0.9870 0.9870 0.7295 0.7295 0.5748 0.5748 0.6030 0.6030 0.5394 0.3939 0.3939 0.3700 0.3350 0.1548 0.1659 0.1669 0.1726 0.1697 0.1963 0.2081 0.3120 0.3085 0.2908 0.2628 0.2628 0.2719 0.2553 0.2419 0.2419 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84888630 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403955.10906126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97363111 PAW double counting = 62745.71349436 -61124.37025085 entropy T*S EENTRO = -0.00038862 eigenvalues EBANDS = -2543.27066762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71677813 eV energy without entropy = -414.71638951 energy(sigma->0) = -414.71664859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7560 total energy-change (2. order) :-0.1278266E-02 (-0.2549024E-05) number of electron 674.0000010 magnetization -0.0272521 augmentation part 200.3033336 magnetization -0.0166730 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.108059 electrons x Angstroem Tr[quadrupol] -14345.967886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -2.527201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26626E-02 rms(broyden)= 0.26624E-02 rms(prec ) = 0.28175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 23.8464 12.1348 2.9240 2.9240 1.8986 1.8986 2.0529 2.0529 1.0833 1.0833 1.0783 1.0783 1.0105 1.0105 0.7473 0.7473 0.6583 0.5669 0.5669 0.5847 0.5847 0.4181 0.3977 0.3766 0.3608 0.1673 0.1673 0.1726 0.1666 0.1698 0.3295 0.1946 0.3085 0.3085 0.2091 0.2704 0.2411 0.2411 0.2584 0.2441 0.2505 0.2505 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12478426 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403955.51061987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97258941 PAW double counting = 62746.03724313 -61124.69829052 entropy T*S EENTRO = -0.00037415 eigenvalues EBANDS = -2543.14096711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71805640 eV energy without entropy = -414.71768225 energy(sigma->0) = -414.71793168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7001 total energy-change (2. order) :-0.7222372E-03 (-0.1405217E-05) number of electron 674.0000010 magnetization -0.0093660 augmentation part 200.3034084 magnetization 0.0003089 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.110842 electrons x Angstroem Tr[quadrupol] -14345.759090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -6.891572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21843E-02 rms(broyden)= 0.21840E-02 rms(prec ) = 0.24064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 23.8392 12.2371 3.1543 2.8740 2.1138 2.1138 1.9258 1.9258 1.0834 1.0834 1.1260 1.1260 1.0134 1.0134 0.7987 0.7516 0.7516 0.6037 0.6037 0.5553 0.5553 0.5219 0.4300 0.3767 0.3767 0.3545 0.1665 0.1727 0.1694 0.1694 0.1699 0.1927 0.3243 0.3060 0.3060 0.2095 0.2750 0.2713 0.2417 0.2417 0.2496 0.2496 0.2445 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.76039614 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403955.90643661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97270376 PAW double counting = 62746.31575826 -61124.98005911 entropy T*S EENTRO = -0.00038890 eigenvalues EBANDS = -2538.37833064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71877864 eV energy without entropy = -414.71838973 energy(sigma->0) = -414.71864900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6717 total energy-change (2. order) :-0.3617286E-03 (-0.8766135E-06) number of electron 674.0000010 magnetization 0.0010721 augmentation part 200.3029811 magnetization 0.0064168 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.112970 electrons x Angstroem Tr[quadrupol] -14345.662811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -9.046223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15375E-02 rms(broyden)= 0.15372E-02 rms(prec ) = 0.19966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 19.7689 12.1688 3.4086 2.3119 2.3119 2.2025 1.4294 1.4294 0.9686 0.9686 0.9074 0.9074 0.9076 0.8202 0.8202 0.5927 0.5927 0.5972 0.5094 0.4805 0.1113 0.3862 0.3862 0.3696 0.1725 0.1662 0.1673 0.1694 0.3419 0.2073 0.3190 0.3128 0.2979 0.2741 0.2706 0.2363 0.2520 0.2433 0.2447 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60573029 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403956.29399780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97416449 PAW double counting = 62746.58405163 -61125.24920560 entropy T*S EENTRO = -0.00040457 eigenvalues EBANDS = -2535.83705725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71914036 eV energy without entropy = -414.71873580 energy(sigma->0) = -414.71900551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6746 total energy-change (2. order) :-0.3121782E-03 (-0.7825313E-06) number of electron 674.0000010 magnetization -0.0046923 augmentation part 200.3026728 magnetization -0.0022278 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.113995 electrons x Angstroem Tr[quadrupol] -14345.617293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction -10.148641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69748E-03 rms(broyden)= 0.69668E-03 rms(prec ) = 0.73359E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 19.6740 12.1687 3.4383 2.4129 2.2178 2.2178 1.4670 1.4670 1.0350 1.0350 0.9620 0.9620 0.8655 0.8032 0.8032 0.6279 0.6279 0.5628 0.5628 0.0997 0.4734 0.4269 0.4172 0.3724 0.3724 0.1725 0.1662 0.1672 0.1694 0.2073 0.3364 0.3180 0.3110 0.2957 0.2730 0.2704 0.2350 0.2521 0.2452 0.2433 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.50330553 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403956.64931903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97555311 PAW double counting = 62746.75331530 -61125.41855942 entropy T*S EENTRO = -0.00040585 eigenvalues EBANDS = -2534.38092065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71945254 eV energy without entropy = -414.71904670 energy(sigma->0) = -414.71931726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4712 total energy-change (2. order) :-0.2678899E-03 (-0.1723840E-06) number of electron 674.0000010 magnetization -0.0110036 augmentation part 200.3026747 magnetization -0.0073963 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.114213 electrons x Angstroem Tr[quadrupol] -14345.599640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -10.508874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69455E-03 rms(broyden)= 0.69381E-03 rms(prec ) = 0.71756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 19.3840 12.1560 3.6100 2.5779 2.1108 2.1108 1.8239 1.3173 1.3173 0.9824 0.9824 0.9796 0.8554 0.8554 0.7513 0.7513 0.6335 0.5887 0.5887 0.1005 0.4641 0.4641 0.4198 0.3855 0.3699 0.3573 0.1724 0.1662 0.1672 0.1694 0.2072 0.3288 0.3140 0.3140 0.2901 0.2341 0.2730 0.2699 0.2519 0.2434 0.2444 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.14307114 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403956.70618008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97521624 PAW double counting = 62746.64380782 -61125.30950761 entropy T*S EENTRO = -0.00040796 eigenvalues EBANDS = -2533.96329844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71972043 eV energy without entropy = -414.71931247 energy(sigma->0) = -414.71958445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5165 total energy-change (2. order) :-0.3331328E-03 (-0.1259867E-06) number of electron 674.0000010 magnetization -0.0055063 augmentation part 200.3026925 magnetization -0.0008914 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.114373 electrons x Angstroem Tr[quadrupol] -14345.598705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -10.523599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85192E-03 rms(broyden)= 0.85132E-03 rms(prec ) = 0.86440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 19.4026 12.1673 4.1390 2.4986 2.2046 2.2046 2.0730 1.3164 1.3164 1.0760 1.0760 0.9722 0.8035 0.8035 0.8356 0.8356 0.6008 0.6008 0.5970 0.5970 0.4812 0.4812 0.1014 0.4067 0.3813 0.3698 0.1725 0.1662 0.1672 0.1694 0.3473 0.2072 0.3253 0.3146 0.3107 0.2910 0.2728 0.2701 0.2339 0.2515 0.2433 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.12834583 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403956.79944851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97490416 PAW double counting = 62746.48907009 -61125.15526287 entropy T*S EENTRO = -0.00040648 eigenvalues EBANDS = -2533.85483424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72005356 eV energy without entropy = -414.71964709 energy(sigma->0) = -414.71991807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.3265843E-03 (-0.1877777E-06) number of electron 674.0000010 magnetization -0.0020196 augmentation part 200.3026301 magnetization 0.0007520 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.114548 electrons x Angstroem Tr[quadrupol] -14345.633421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -9.856111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70497E-03 rms(broyden)= 0.70424E-03 rms(prec ) = 0.83293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 19.3668 12.1579 4.8177 2.4479 2.3332 2.3332 2.1062 1.4420 1.1216 1.1216 1.0648 1.0648 1.0746 0.7783 0.7783 0.7502 0.7502 0.6176 0.5849 0.5849 0.4659 0.4659 0.0997 0.4367 0.4023 0.3739 0.3621 0.3398 0.1725 0.1662 0.1672 0.1694 0.2072 0.3191 0.3110 0.3046 0.2851 0.2726 0.2691 0.2343 0.2526 0.2452 0.2433 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79583255 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.01260818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97533950 PAW double counting = 62746.40646900 -61125.07279179 entropy T*S EENTRO = -0.00040559 eigenvalues EBANDS = -2534.30979410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72038015 eV energy without entropy = -414.71997456 energy(sigma->0) = -414.72024495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4237 total energy-change (2. order) :-0.2247247E-03 (-0.1185353E-06) number of electron 674.0000010 magnetization -0.0026028 augmentation part 200.3026048 magnetization -0.0009611 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.114610 electrons x Angstroem Tr[quadrupol] -14345.683746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -8.835603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49125E-03 rms(broyden)= 0.49020E-03 rms(prec ) = 0.65026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 11.5018 11.5018 3.9939 2.4228 2.4228 1.9027 1.5861 1.3548 1.3548 1.0861 1.0861 0.8890 0.6313 0.6313 0.7115 0.7115 0.6448 0.6448 0.6057 0.0782 0.4793 0.4096 0.3791 0.3791 0.3634 0.1726 0.1688 0.1663 0.1671 0.3358 0.3171 0.2315 0.2977 0.2886 0.2410 0.2432 0.2463 0.2776 0.2703 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.81633977 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.12845392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97556512 PAW double counting = 62746.35306397 -61125.01932841 entropy T*S EENTRO = -0.00040516 eigenvalues EBANDS = -2535.21496471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72060487 eV energy without entropy = -414.72019972 energy(sigma->0) = -414.72046982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2886 total energy-change (2. order) :-0.1657367E-03 (-0.2640886E-07) number of electron 674.0000010 magnetization -0.0050475 augmentation part 200.3026137 magnetization -0.0034206 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.114710 electrons x Angstroem Tr[quadrupol] -14345.697310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -8.501017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42579E-03 rms(broyden)= 0.42456E-03 rms(prec ) = 0.48108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 11.5010 11.5010 4.7554 2.7479 2.3485 2.1135 1.4002 1.4002 1.5872 1.1004 1.1004 0.8708 0.8708 0.6518 0.6518 0.6899 0.6899 0.0574 0.6338 0.5460 0.5460 0.4165 0.4165 0.3908 0.3686 0.1726 0.1688 0.1662 0.1671 0.3457 0.3190 0.3113 0.2313 0.2412 0.2432 0.2461 0.2934 0.2862 0.2669 0.2702 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.15092526 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.10193753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97532340 PAW double counting = 62746.35216900 -61125.01819235 entropy T*S EENTRO = -0.00040727 eigenvalues EBANDS = -2535.57622958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72077061 eV energy without entropy = -414.72036334 energy(sigma->0) = -414.72063485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3955 total energy-change (2. order) :-0.2939695E-03 (-0.9540680E-07) number of electron 674.0000010 magnetization -0.0034567 augmentation part 200.3026481 magnetization -0.0015743 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113583 electrons x Angstroem Tr[quadrupol] -14345.952611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -3.334173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83985E-03 rms(broyden)= 0.83920E-03 rms(prec ) = 0.11895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 11.4974 11.4974 5.3024 3.0725 2.2671 2.1848 1.4027 1.4027 1.5845 1.1285 1.1285 0.9264 0.9264 0.6521 0.6521 0.6941 0.6941 0.0498 0.6227 0.5349 0.5349 0.4998 0.4332 0.4091 0.1726 0.1688 0.1662 0.1671 0.3882 0.3699 0.3459 0.2297 0.3200 0.3118 0.2409 0.2432 0.2462 0.2934 0.2856 0.2655 0.2700 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31777701 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.13096481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97501609 PAW double counting = 62746.30613806 -61124.97233037 entropy T*S EENTRO = -0.00040292 eigenvalues EBANDS = -2540.71387610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72106458 eV energy without entropy = -414.72066166 energy(sigma->0) = -414.72093027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3380 total energy-change (2. order) :-0.1420871E-03 (-0.5215891E-07) number of electron 674.0000010 magnetization -0.0034998 augmentation part 200.3026159 magnetization -0.0021240 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.113562 electrons x Angstroem Tr[quadrupol] -14346.071373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -0.961763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37505E-03 rms(broyden)= 0.37367E-03 rms(prec ) = 0.48527E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 11.4067 11.4067 6.8224 3.2477 2.2320 2.2320 1.3857 1.3857 1.5254 1.4166 1.1345 1.1345 0.9400 0.6471 0.6471 0.7396 0.6522 0.6522 0.6375 0.6375 0.0444 0.5144 0.4930 0.4161 0.4024 0.1726 0.1687 0.1662 0.1671 0.3750 0.3504 0.3504 0.2298 0.3190 0.3103 0.2415 0.2432 0.2461 0.2917 0.2862 0.2720 0.2665 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69018679 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.13911820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97494781 PAW double counting = 62746.31547598 -61124.98156054 entropy T*S EENTRO = -0.00040542 eigenvalues EBANDS = -2543.07831153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72120667 eV energy without entropy = -414.72080125 energy(sigma->0) = -414.72107153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4622 total energy-change (2. order) :-0.1402042E-03 (-0.1326780E-06) number of electron 674.0000010 magnetization -0.0020296 augmentation part 200.3025886 magnetization -0.0008922 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.114251 electrons x Angstroem Tr[quadrupol] -14346.104916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -0.285831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59374E-03 rms(broyden)= 0.59284E-03 rms(prec ) = 0.86015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 11.4471 11.4471 7.3424 3.2798 2.2650 2.2650 1.5733 1.5733 1.3312 1.3312 1.1662 1.1662 0.8835 0.8835 0.6239 0.6239 0.0353 0.7393 0.6448 0.6448 0.6080 0.6080 0.5048 0.4403 0.1726 0.1687 0.1660 0.1672 0.3820 0.3820 0.3690 0.3390 0.3390 0.2268 0.3199 0.3056 0.3015 0.2875 0.2389 0.2432 0.2461 0.2581 0.2700 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36611456 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.15107078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97485395 PAW double counting = 62746.32647948 -61124.99244926 entropy T*S EENTRO = -0.00040846 eigenvalues EBANDS = -2543.74244482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72134687 eV energy without entropy = -414.72093841 energy(sigma->0) = -414.72121072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.2678220E-04 (-0.1594941E-07) number of electron 674.0000010 magnetization -0.0004457 augmentation part 200.3025628 magnetization 0.0002709 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.114397 electrons x Angstroem Tr[quadrupol] -14346.105218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -0.286196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49651E-03 rms(broyden)= 0.49548E-03 rms(prec ) = 0.73872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 11.6779 6.7455 3.0977 3.0977 2.1881 1.7208 1.7208 1.5232 1.5232 1.4107 1.1328 1.1328 0.8596 0.7330 0.7330 0.0333 0.5397 0.5397 0.5503 0.5503 0.5139 0.5139 0.4562 0.4137 0.3781 0.1717 0.1668 0.1668 0.2092 0.3488 0.3212 0.3115 0.2960 0.2394 0.2422 0.2477 0.2578 0.2781 0.2720 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36574843 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.17185591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97493335 PAW double counting = 62746.33838912 -61125.00431430 entropy T*S EENTRO = -0.00040835 eigenvalues EBANDS = -2543.72144445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72137365 eV energy without entropy = -414.72096530 energy(sigma->0) = -414.72123754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2539 total energy-change (2. order) :-0.1504288E-04 (-0.9403088E-08) number of electron 674.0000010 magnetization -0.0024676 augmentation part 200.3025457 magnetization -0.0022261 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.114446 electrons x Angstroem Tr[quadrupol] -14346.105751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -0.286318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18678E-03 rms(broyden)= 0.18401E-03 rms(prec ) = 0.26410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 11.8978 6.7742 4.1439 2.8560 2.1940 1.4067 1.4067 1.5765 1.5765 1.5223 1.4112 1.2627 0.8579 0.7755 0.7529 0.7529 0.5415 0.5415 0.0224 0.5553 0.5144 0.5144 0.4815 0.3893 0.3893 0.3749 0.1668 0.1668 0.1717 0.1951 0.3462 0.2259 0.3210 0.3072 0.2949 0.2423 0.2478 0.2497 0.2758 0.2720 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36562565 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.20083365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97506936 PAW double counting = 62746.36527906 -61125.03123558 entropy T*S EENTRO = -0.00040804 eigenvalues EBANDS = -2543.69246395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72138870 eV energy without entropy = -414.72098066 energy(sigma->0) = -414.72125268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3266 total energy-change (2. order) :-0.4934979E-04 (-0.5565165E-07) number of electron 674.0000010 magnetization -0.0018740 augmentation part 200.3025589 magnetization -0.0011923 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.114602 electrons x Angstroem Tr[quadrupol] -14346.087370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -0.628639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36389E-03 rms(broyden)= 0.36248E-03 rms(prec ) = 0.51906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 12.2722 7.1211 4.4547 2.8081 2.2781 1.5961 1.5961 1.7802 1.6198 1.6198 1.4208 1.2278 0.9216 0.8610 0.7333 0.7333 0.5499 0.5499 0.0281 0.5935 0.5935 0.4826 0.4395 0.4395 0.4222 0.1668 0.1668 0.1717 0.1918 0.3830 0.3506 0.2258 0.3309 0.3209 0.3080 0.2949 0.2424 0.2478 0.2501 0.2619 0.2745 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02330426 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.17251765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97490682 PAW double counting = 62746.35771380 -61125.02364594 entropy T*S EENTRO = -0.00040746 eigenvalues EBANDS = -2543.37837033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72143805 eV energy without entropy = -414.72103059 energy(sigma->0) = -414.72130223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3076 total energy-change (2. order) :-0.2665932E-04 (-0.4102684E-07) number of electron 674.0000010 magnetization -0.0009562 augmentation part 200.3025517 magnetization -0.0004825 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.114653 electrons x Angstroem Tr[quadrupol] -14346.052362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -1.313086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10371E-03 rms(broyden)= 0.98658E-04 rms(prec ) = 0.11431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 12.2799 7.6249 4.4163 2.7610 2.5667 2.0381 1.6897 1.6897 1.5867 1.5867 1.4474 1.2303 0.9073 0.9073 0.7616 0.7616 0.5699 0.5699 0.0213 0.6263 0.5710 0.5710 0.4789 0.4789 0.4202 0.3907 0.1667 0.1667 0.1717 0.1917 0.3709 0.3497 0.2256 0.3268 0.3185 0.3016 0.2934 0.2421 0.2478 0.2500 0.2609 0.2738 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33885613 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.17291108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97490904 PAW double counting = 62746.37398220 -61125.03999466 entropy T*S EENTRO = -0.00040674 eigenvalues EBANDS = -2542.69347804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72146471 eV energy without entropy = -414.72105796 energy(sigma->0) = -414.72132912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2635 total energy-change (2. order) :-0.1021491E-04 (-0.1747493E-07) number of electron 674.0000010 magnetization -0.0006191 augmentation part 200.3025418 magnetization -0.0003839 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.114719 electrons x Angstroem Tr[quadrupol] -14346.017347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -1.998396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74984E-04 rms(broyden)= 0.67857E-04 rms(prec ) = 0.86503E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 12.2782 7.8841 4.3382 2.9212 2.7304 2.2024 1.7088 1.7088 1.4927 1.4927 1.4501 1.2309 0.9578 0.9521 0.7865 0.7865 0.0218 0.6624 0.5588 0.5588 0.5787 0.5787 0.5116 0.5116 0.4350 0.4250 0.3844 0.1668 0.1668 0.1717 0.1888 0.3495 0.3268 0.3214 0.3051 0.2949 0.2326 0.2326 0.2487 0.2487 0.2443 0.2691 0.2745 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65354591 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.17170857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97491407 PAW double counting = 62746.38359573 -61125.04962161 entropy T*S EENTRO = -0.00040709 eigenvalues EBANDS = -2542.00937182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72147492 eV energy without entropy = -414.72106783 energy(sigma->0) = -414.72133922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2521 total energy-change (2. order) :-0.4558329E-05 (-0.1166321E-07) number of electron 674.0000010 magnetization -0.0006191 augmentation part 200.3025418 magnetization -0.0003839 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.114724 electrons x Angstroem Tr[quadrupol] -14345.999746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -2.340790 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31115228 Ewald energy TEWEN = 354053.54694514 -Hartree energ DENC = -403957.16580314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97489705 PAW double counting = 62746.38925141 -61125.05529523 entropy T*S EENTRO = -0.00040713 eigenvalues EBANDS = -2541.67285317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72147948 eV energy without entropy = -414.72107234 energy(sigma->0) = -414.72134377 -------------------------------------------------------------------------------------------------------- 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 -73.8620 2 -73.8514 3 -73.8585 4 -73.8708 5 -73.8601 6 -73.8649 7 -73.8618 8 -73.8620 9 -73.8767 10 -73.8532 11 -73.8628 12 -73.8527 13 -73.8699 14 -73.8657 15 -73.8671 16 -73.8552 17 -74.3763 18 -74.3892 19 -74.3646 20 -74.3763 21 -74.3741 22 -74.3836 23 -74.3733 24 -74.3903 25 -74.3740 26 -74.3723 27 -74.3827 28 -74.3762 29 -74.3879 30 -74.3842 31 -74.3865 32 -74.3808 33 -74.3896 34 -74.3743 35 -74.3998 36 -74.3793 37 -74.3773 38 -74.3669 39 -74.3779 40 -74.3827 41 -74.3728 42 -74.3740 43 -74.3802 44 -74.3708 45 -74.3689 46 -74.3778 47 -74.4081 48 -74.3699 49 -73.8657 50 -73.8610 51 -73.9018 52 -73.8777 53 -73.9540 54 -73.8313 55 -73.8812 56 -73.8694 57 -73.8728 58 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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) -37.72330 E6 (eV) : -19.9485 E8 (eV) : -17.7748 % 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 389544.43394388931.54245************ -373.88646 -212.66477 -31.74793 Hartree399780.03364399355.65346************ -236.88366 -200.35670 15.24077 E(xc) -2992.45151 -2992.74327 -3010.55943 -0.48679 -0.13872 -0.18622 Local ************************807450.14910 586.75195 419.58398 8.59980 n-local 309.91119 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8.22920 1.56274 0.02879 -0.000395 0.001171 0.000311 6.84581 3.96370 0.02512 -0.002445 0.001030 -0.010493 5.45805 1.56264 0.02491 0.004416 0.002842 -0.006523 4.07105 3.96405 0.01631 0.002825 0.001390 -0.015316 12.38482 7.16060 2.31858 -0.000130 -0.004521 0.003690 11.00016 4.75590 2.32220 -0.013822 0.002191 0.005486 9.61601 7.16314 2.31770 -0.007523 -0.000144 -0.000820 13.76885 4.75846 2.30461 0.014494 0.004475 0.014875 11.00095 9.56000 2.32421 -0.005102 -0.007406 0.009320 4.07157 2.35802 2.31370 -0.003197 -0.001111 -0.007771 8.23216 9.56295 2.31734 -0.006383 -0.020280 0.023034 12.38646 2.35288 2.32067 0.001091 0.001760 0.000272 8.22966 4.75889 2.31921 -0.006168 0.012422 -0.003402 6.84029 7.15883 2.32276 0.003250 0.001695 0.006392 5.45570 4.75619 2.30819 0.003040 0.014482 0.028927 15.15826 7.15790 2.32299 0.007064 -0.007760 0.010602 9.61697 2.35281 2.32563 0.001913 -0.002234 0.000479 13.77045 9.55880 2.32949 0.005294 -0.000027 0.002699 6.84400 2.35695 2.32308 -0.004532 -0.004034 -0.004434 16.54423 9.55005 2.34178 0.002641 -0.011445 0.006021 5.45821 3.14550 4.56968 -0.017848 0.004665 -0.042652 4.06413 5.54741 4.55495 0.015917 -0.001500 0.000979 2.67209 3.14629 4.56376 0.022564 0.005371 -0.009743 12.37933 5.54753 4.56957 -0.001094 -0.002096 -0.024786 6.84476 0.75323 4.58884 0.001463 -0.002193 -0.025812 10.99863 7.95327 4.58387 0.000854 -0.003144 -0.023094 4.06882 0.75504 4.58205 -0.005292 -0.005097 -0.024201 13.77074 7.95948 4.58061 -0.005645 -0.014516 -0.013701 9.61738 5.54910 4.57408 -0.017687 -0.003416 -0.013745 8.23995 3.14700 4.57694 -0.016386 0.011714 -0.006214 6.83917 5.55037 4.56566 -0.002070 -0.015933 0.019474 10.99880 3.14178 4.58691 -0.016670 0.017401 -0.025678 8.22748 7.96559 4.57148 -0.000020 -0.023516 -0.014738 1.29379 0.74854 4.59001 0.001538 -0.012652 -0.020150 5.45618 7.93937 4.60947 -0.003601 -0.012324 -0.016909 9.61647 0.74644 4.59635 -0.007291 -0.000558 -0.023519 6.84664 3.92533 6.84753 0.036174 -0.003417 0.079458 5.45124 1.53613 6.88348 0.005876 0.015092 -0.011383 4.04284 3.92147 6.82332 0.034162 -0.016574 0.004310 8.22763 1.53933 6.89288 -0.005736 0.034415 0.053009 5.44898 6.33087 6.87434 0.005567 -0.030836 0.028209 15.14856 8.74715 6.89763 -0.001560 -0.002967 -0.000243 13.74770 6.35018 6.83853 -0.000394 -0.006873 0.024774 12.38012 8.74916 6.88793 -0.005952 -0.001244 -0.008601 2.67323 1.53790 6.88243 0.003355 -0.007165 -0.010650 12.37214 3.94326 6.87765 0.000473 -0.003588 -0.011957 10.99397 1.54273 6.89801 -0.001817 -0.004491 -0.021925 9.61808 3.94336 6.89020 -0.094361 -0.024306 0.106845 9.61174 8.75025 6.88360 -0.006799 -0.019700 -0.016802 8.23911 6.35869 6.83634 -0.037250 0.022653 -0.071633 6.84236 8.75015 6.89399 0.000108 -0.016278 -0.019123 10.99580 6.34903 6.88302 -0.011450 -0.010149 -0.034566 8.38724 3.45706 9.47107 0.749246 -0.730065 3.401287 8.09912 5.31368 8.87913 1.590929 -1.771649 -6.243188 5.49163 4.87614 9.62062 0.912106 -0.362086 0.737648 4.75034 6.23492 9.61702 -0.018438 1.305654 0.934199 7.94357 5.43587 9.74119 -2.102209 2.622492 8.250454 4.81904 5.39819 9.18443 -1.000914 -0.542016 -1.573888 8.56941 3.40213 10.64180 0.280822 -3.150781 -4.347712 6.37938 4.44925 11.25459 -10.542927 -1.553149 0.165917 7.70204 4.48547 11.25284 10.245353 4.346512 -1.155240 ----------------------------------------------------------------------------------- total drift: -0.000403 0.000013 0.002786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.4447792788 eV energy without entropy= -452.4443721447 energy(sigma->0) = -452.44464357 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 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 0.365 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 0.376 0.217 7.215 7.807 50 0.375 0.214 7.204 7.793 51 0.371 0.214 7.211 7.796 52 0.375 0.217 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 0.220 7.213 7.812 63 0.373 0.212 7.206 7.792 64 0.375 0.214 7.203 7.792 65 0.887 0.376 0.196 1.459 66 1.283 0.886 0.444 2.613 67 1.189 0.693 0.374 2.256 68 1.214 0.675 0.380 2.269 69 0.146 0.651 0.000 0.797 70 0.146 0.647 0.000 0.793 71 0.152 0.631 0.000 0.783 72 0.152 0.650 0.000 0.803 73 0.516 0.702 0.143 1.360 -------------------------------------------------- tot 29.37 21.51 462.37 513.25 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): 6114.771 User time (sec): 4663.131 System time (sec): 1451.640 Elapsed time (sec): 6126.335 Maximum memory used (kb): 212140. Average memory used (kb): N/A Minor page faults: 172629 Major page faults: 0 Voluntary context switches: 3473