vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 14:58:23 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 19 2.78 44 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 31 2.77 18 2.77 27 2.77 42 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.78 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 62 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.79 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 62 2.78 42 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 62 2.75 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 66 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.77 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.76 64 2.77 52 2.77 44 2.78 49 2.78 42 2.79 62 2.80 41 2.80 61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.234- 66 2.10 61 2.74 45 2.75 64 2.76 41 2.76 63 2.76 43 2.78 53 2.79 60 2.80 49 2.82 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.532 0.419 0.327- 69 1.00 66 1.64 66 0.457 0.569 0.299- 69 1.02 65 1.64 62 2.10 60 2.76 49 2.77 67 0.247 0.508 0.330- 70 1.00 68 1.56 68 0.102 0.644 0.329- 70 0.99 67 1.56 69 0.442 0.507 0.322- 65 1.00 66 1.02 70 0.151 0.548 0.318- 68 0.99 67 1.00 71 0.596 0.336 0.380- 72 0.348 0.460 0.396- 73 0.479 0.463 0.398- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660846590 0.663004960 0.000661850 0.411065780 0.913020310 0.000565190 0.410978060 0.663087390 0.000607860 0.160805420 0.913074060 0.000875400 0.910853380 0.412898350 0.000698550 0.911150650 0.162705140 0.001051980 0.661054680 0.412873420 0.000727710 0.160979490 0.163047940 0.000740450 0.910902750 0.913000500 0.001059260 0.910618880 0.663165760 0.000560290 0.660823180 0.912955550 0.000795670 0.160857450 0.663052200 0.000529740 0.661040010 0.162732730 0.000902780 0.411131150 0.412809930 0.000665850 0.411079670 0.162792070 0.000866760 0.160972520 0.412862130 0.000520660 0.744445180 0.745813920 0.079752060 0.744763960 0.495498890 0.079691620 0.494512620 0.746117090 0.079612640 0.994494320 0.495782420 0.079424320 0.494611080 0.995773690 0.079958790 0.244760650 0.246005960 0.079792650 0.244574840 0.996276500 0.079631990 0.994939410 0.245672670 0.079941350 0.494586110 0.495778420 0.079517980 0.244369290 0.745834940 0.079606270 0.244511980 0.495689020 0.079364180 0.994588780 0.745623930 0.079722850 0.744863370 0.245415610 0.079895360 0.744468690 0.995737350 0.080061320 0.494630710 0.245729900 0.079878570 0.994905380 0.995190020 0.080329770 0.328392170 0.328341390 0.157344950 0.077824420 0.578387540 0.156738110 0.077948450 0.328371830 0.157444890 0.827947980 0.578151910 0.157210940 0.578132860 0.078800500 0.157848350 0.577983370 0.828784730 0.157615160 0.327870650 0.078996930 0.157678750 0.827730510 0.829231450 0.157516280 0.578733070 0.578330150 0.157035860 0.578958930 0.328266310 0.157275060 0.328151890 0.578510450 0.156722560 0.828767070 0.327759130 0.157553010 0.327204140 0.830435790 0.156889700 0.077963280 0.078645020 0.157815470 0.078355510 0.828142480 0.157924540 0.828318090 0.078410090 0.157975080 0.412244860 0.410165430 0.235222730 0.411707900 0.160867230 0.236933950 0.160516900 0.410354900 0.235415880 0.661791310 0.161268940 0.237033020 0.161284690 0.661414800 0.235539810 0.910971160 0.911736570 0.237183300 0.909388800 0.662334930 0.235485920 0.661070100 0.911944920 0.236983840 0.161267750 0.160974460 0.236920190 0.910798600 0.411417400 0.236661600 0.911387500 0.161326760 0.237150810 0.662892300 0.410973190 0.236076430 0.411322160 0.912052000 0.236752040 0.411503310 0.664482750 0.234236820 0.161524900 0.911998630 0.236912890 0.661346200 0.661750860 0.236621700 0.532483890 0.419261000 0.326666270 0.457424230 0.568969250 0.299273790 0.247328400 0.507830760 0.329862700 0.102209570 0.644279300 0.329380630 0.442352670 0.506946230 0.321551330 0.150823440 0.547844140 0.317568980 0.596242440 0.336481540 0.379733310 0.348001280 0.459949320 0.396467790 0.478811340 0.463105670 0.397545250 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66084659 0.66300496 0.00066185 0.41106578 0.91302031 0.00056519 0.41097806 0.66308739 0.00060786 0.16080542 0.91307406 0.00087540 0.91085338 0.41289835 0.00069855 0.91115065 0.16270514 0.00105198 0.66105468 0.41287342 0.00072771 0.16097949 0.16304794 0.00074045 0.91090275 0.91300050 0.00105926 0.91061888 0.66316576 0.00056029 0.66082318 0.91295555 0.00079567 0.16085745 0.66305220 0.00052974 0.66104001 0.16273273 0.00090278 0.41113115 0.41280993 0.00066585 0.41107967 0.16279207 0.00086676 0.16097252 0.41286213 0.00052066 0.74444518 0.74581392 0.07975206 0.74476396 0.49549889 0.07969162 0.49451262 0.74611709 0.07961264 0.99449432 0.49578242 0.07942432 0.49461108 0.99577369 0.07995879 0.24476065 0.24600596 0.07979265 0.24457484 0.99627650 0.07963199 0.99493941 0.24567267 0.07994135 0.49458611 0.49577842 0.07951798 0.24436929 0.74583494 0.07960627 0.24451198 0.49568902 0.07936418 0.99458878 0.74562393 0.07972285 0.74486337 0.24541561 0.07989536 0.74446869 0.99573735 0.08006132 0.49463071 0.24572990 0.07987857 0.99490538 0.99519002 0.08032977 0.32839217 0.32834139 0.15734495 0.07782442 0.57838754 0.15673811 0.07794845 0.32837183 0.15744489 0.82794798 0.57815191 0.15721094 0.57813286 0.07880050 0.15784835 0.57798337 0.82878473 0.15761516 0.32787065 0.07899693 0.15767875 0.82773051 0.82923145 0.15751628 0.57873307 0.57833015 0.15703586 0.57895893 0.32826631 0.15727506 0.32815189 0.57851045 0.15672256 0.82876707 0.32775913 0.15755301 0.32720414 0.83043579 0.15688970 0.07796328 0.07864502 0.15781547 0.07835551 0.82814248 0.15792454 0.82831809 0.07841009 0.15797508 0.41224486 0.41016543 0.23522273 0.41170790 0.16086723 0.23693395 0.16051690 0.41035490 0.23541588 0.66179131 0.16126894 0.23703302 0.16128469 0.66141480 0.23553981 0.91097116 0.91173657 0.23718330 0.90938880 0.66233493 0.23548592 0.66107010 0.91194492 0.23698384 0.16126775 0.16097446 0.23692019 0.91079860 0.41141740 0.23666160 0.91138750 0.16132676 0.23715081 0.66289230 0.41097319 0.23607643 0.41132216 0.91205200 0.23675204 0.41150331 0.66448275 0.23423682 0.16152490 0.91199863 0.23691289 0.66134620 0.66175086 0.23662170 0.53248389 0.41926100 0.32666627 0.45742423 0.56896925 0.29927379 0.24732840 0.50783076 0.32986270 0.10220957 0.64427930 0.32938063 0.44235267 0.50694623 0.32155133 0.15082344 0.54784414 0.31756898 0.59624244 0.33648154 0.37973331 0.34800128 0.45994932 0.39646779 0.47881134 0.46310567 0.39754525 position of ions in cartesian coordinates (Angst): 11.00207369 6.36586624 0.01922834 9.61872646 8.76639772 0.01642013 8.23226348 6.36665770 0.01765980 6.84441308 8.76691380 0.02543248 12.38742044 3.96445853 0.02029456 11.00378290 1.56221932 0.03056256 9.61778928 3.96421916 0.02114173 2.68861131 1.56551073 0.02151186 15.16025864 8.76620752 0.03077406 13.77216523 6.36741017 0.01627778 12.38740253 8.76577593 0.02311613 5.45900646 6.36631982 0.01539022 8.23098444 1.56248423 0.02622794 6.84656040 3.96360956 0.01934455 5.46002835 1.56305398 0.02518147 4.07336630 3.96411076 0.01512643 12.38797007 7.16095949 2.31698970 11.00389571 4.75755062 2.31523378 9.61867363 7.16387038 2.31293922 13.77420272 4.76027294 2.30746807 11.00372391 9.56095731 2.32299571 4.07735814 2.36203517 2.31816894 8.23438468 9.56578506 2.31350138 12.39266671 2.35883508 2.32248904 8.23174871 4.76023454 2.31018912 6.84379571 7.16116131 2.31275415 5.45870651 4.75937616 2.30572086 15.16023370 7.15913529 2.31614108 9.61867391 2.35636691 2.32115292 13.77366855 9.56060839 2.32597445 6.84611193 2.35938457 2.32066513 16.54720074 9.55535318 2.33377357 5.46099462 3.15258180 4.57125031 4.06909341 5.55340901 4.55362015 2.68451914 3.15287407 4.57415381 12.38433135 5.55114660 4.56735700 6.84652719 0.75660587 4.58587530 11.00236926 7.95760674 4.57910057 4.07298425 0.75849190 4.58094801 13.77376695 7.96189593 4.57622786 9.62229888 5.55285797 4.56227050 8.23858678 3.15186092 4.56921984 6.84513013 5.55458913 4.55316838 11.00537287 3.14699121 4.57729496 8.23115784 7.97345945 4.55802420 1.30033568 0.75511302 4.58492005 5.45948536 7.95144015 4.58808880 9.61814135 0.75285733 4.58955711 6.84424833 3.93821830 6.83378766 5.45632322 1.54457256 6.88350273 4.05441618 3.94003750 6.83939914 8.23119958 1.54842959 6.88638095 5.45466639 6.35059826 6.84299960 15.15401057 8.75407185 6.89074695 13.75392179 6.35943293 6.84143397 12.38453773 8.75607233 6.88495216 2.68031299 1.54560213 6.88310297 12.37860353 3.95023913 6.87559031 10.99876785 1.54898476 6.88980304 9.62762896 3.94597403 6.85858971 9.61620114 8.75710046 6.87821781 8.24582198 6.38005530 6.80514460 6.84642829 8.75658802 6.88289089 11.00066077 6.35382496 6.87443112 8.22774715 4.02554974 9.49044306 8.22546835 5.46297895 8.69462545 5.55723899 4.87595552 9.58330706 4.70471672 6.18607114 9.56930177 7.71455003 4.86746267 9.34184172 4.70911038 5.26014544 9.22614485 8.47574802 3.23073975 11.03216857 6.40796071 4.41622013 11.51834558 7.87573570 4.44652594 11.54964839 -------------------------------------------------------------------------------------------------------- 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 4619 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4226706E+04 (-0.2538584E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.014686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738193 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403884.81740236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.86200794 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00483851 eigenvalues EBANDS = 2471.25541519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.70552469 eV energy without entropy = 4226.70068619 energy(sigma->0) = 4226.70391186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330801E+04 (-0.3930594E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.014686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738193 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403884.81740236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.86200794 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00023058 eigenvalues EBANDS = -1859.54038438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.09534396 eV energy without entropy = -104.09511338 energy(sigma->0) = -104.09526710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.3227702E+03 (-0.3018989E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.014686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738193 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403884.81740236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.86200794 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01042227 eigenvalues EBANDS = -2182.32127190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.86557864 eV energy without entropy = -426.87600091 energy(sigma->0) = -426.86905273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8576890E+01 (-0.8474830E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.014686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738193 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403884.81740236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.86200794 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01059893 eigenvalues EBANDS = -2190.89833821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.44246829 eV energy without entropy = -435.45306722 energy(sigma->0) = -435.44600127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2967864E+00 (-0.2960207E+00) number of electron 674.0000009 magnetization 69.8694682 augmentation part 188.2982557 magnetization 53.6400795 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.014686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99451E+01 rms(broyden)= 0.99448E+01 rms(prec ) = 0.10022E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738193 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403884.81740236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.86200794 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01073363 eigenvalues EBANDS = -2191.19525933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73925470 eV energy without entropy = -435.74998833 energy(sigma->0) = -435.74283257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4677337E+02 (-0.1108422E+02) number of electron 674.0000010 magnetization 67.3220233 augmentation part 199.4807061 magnetization 50.1862885 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.881782 electrons x Angstroem Tr[quadrupol] -14396.716900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022747 eV added-field ion interaction 10.105007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74089E+01 rms(broyden)= 0.74083E+01 rms(prec ) = 0.79950E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8634 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.73456324 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403040.55392359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44242995 PAW double counting = 52061.51988385 -50353.52468513 entropy T*S EENTRO = -0.00486775 eigenvalues EBANDS = -2913.47064596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96588561 eV energy without entropy = -388.96101786 energy(sigma->0) = -388.96426303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.4342827E+03 (-0.4634660E+02) number of electron 674.0000008 magnetization 65.8954548 augmentation part 181.4259011 magnetization 45.7584168 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.689633 electrons x Angstroem Tr[quadrupol] -14417.023794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.309206 eV added-field ion interaction -76.661568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15458E+02 rms(broyden)= 0.15457E+02 rms(prec ) = 0.20760E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5710 1.0096 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.68152978 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403837.78182872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.21910532 PAW double counting = 55758.33629381 -54081.09335222 entropy T*S EENTRO = 0.00211885 eigenvalues EBANDS = -2422.50377477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.24854818 eV energy without entropy = -823.25066704 energy(sigma->0) = -823.24925447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9914 total energy-change (2. order) : 0.3285327E+03 (-0.1029733E+02) number of electron 674.0000010 magnetization 62.9217595 augmentation part 195.3673844 magnetization 51.2516681 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.286592 electrons x Angstroem Tr[quadrupol] -14413.749934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048427 eV added-field ion interaction 30.098870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90540E+01 rms(broyden)= 0.90537E+01 rms(prec ) = 0.10118E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 1.3557 0.3204 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.70274730 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403666.85577926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.93486324 PAW double counting = 57679.09719367 -56025.44245612 entropy T*S EENTRO = -0.00602974 eigenvalues EBANDS = -2349.03774053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.71584167 eV energy without entropy = -494.70981193 energy(sigma->0) = -494.71383175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.5424448E+02 (-0.6747168E+01) number of electron 674.0000009 magnetization 60.1579393 augmentation part 199.0717280 magnetization 49.4359768 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.277392 electrons x Angstroem Tr[quadrupol] -14394.322464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047737 eV added-field ion interaction -37.506154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66144E+01 rms(broyden)= 0.66141E+01 rms(prec ) = 0.92026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7120 1.7094 0.6661 0.3544 0.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.09841250 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403043.63955519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.15887503 PAW double counting = 60582.95699678 -58960.50087876 entropy T*S EENTRO = -0.01275528 eigenvalues EBANDS = -2824.42381393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.47135909 eV energy without entropy = -440.45860380 energy(sigma->0) = -440.46710733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.6927162E+02 (-0.3625016E+01) number of electron 674.0000010 magnetization 57.9470114 augmentation part 199.7470663 magnetization 42.9544220 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.814410 electrons x Angstroem Tr[quadrupol] -14422.964187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.096311 eV added-field ion interaction -64.100828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23398E+01 rms(broyden)= 0.23396E+01 rms(prec ) = 0.29217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7218 1.8188 0.6708 0.6708 0.3287 0.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.45516497 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403739.20717836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.09409867 PAW double counting = 61074.54431639 -59447.11094317 entropy T*S EENTRO = -0.02202876 eigenvalues EBANDS = -2042.84452938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.19973987 eV energy without entropy = -371.17771111 energy(sigma->0) = -371.19239695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.1540432E+01 (-0.1519069E+01) number of electron 674.0000010 magnetization 56.5121241 augmentation part 201.2193008 magnetization 40.4002704 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.464184 electrons x Angstroem Tr[quadrupol] -14419.851795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006304 eV added-field ion interaction -16.399028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31038E+01 rms(broyden)= 0.31032E+01 rms(prec ) = 0.36528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.1066 0.6480 0.5204 0.5204 0.1198 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.24697187 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403593.10925256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07441092 PAW double counting = 61659.83234120 -60037.52514318 entropy T*S EENTRO = -0.00711956 eigenvalues EBANDS = -2232.14374042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74017195 eV energy without entropy = -372.73305239 energy(sigma->0) = -372.73779876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) : 0.1337680E+01 (-0.4043534E+00) number of electron 674.0000010 magnetization 55.2820873 augmentation part 201.2000977 magnetization 37.7453800 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.097672 electrons x Angstroem Tr[quadrupol] -14418.450029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction 4.616287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22466E+01 rms(broyden)= 0.22465E+01 rms(prec ) = 0.28858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6583 2.1510 0.5391 0.5391 0.6320 0.1197 0.3137 0.3137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.26831121 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403565.28616634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85755626 PAW double counting = 62186.54689599 -60569.09733347 entropy T*S EENTRO = 0.00792290 eigenvalues EBANDS = -2274.59103835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.40249203 eV energy without entropy = -371.41041493 energy(sigma->0) = -371.40513300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.2382898E+01 (-0.2688848E+00) number of electron 674.0000010 magnetization 53.8416263 augmentation part 200.9858942 magnetization 38.4568816 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.190517 electrons x Angstroem Tr[quadrupol] -14414.439816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001062 eV added-field ion interaction 7.867575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15206E+01 rms(broyden)= 0.15205E+01 rms(prec ) = 0.16364E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6668 2.0786 0.6701 0.6701 0.6072 0.6072 0.1197 0.2909 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.51881674 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403494.03518519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.35245234 PAW double counting = 62419.57523076 -60804.35460337 entropy T*S EENTRO = -0.01105266 eigenvalues EBANDS = -2345.72240845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.78539005 eV energy without entropy = -373.77433739 energy(sigma->0) = -373.78170583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.4571534E+01 (-0.1679096E+00) number of electron 674.0000010 magnetization 52.7920391 augmentation part 200.8493604 magnetization 36.9371571 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.204911 electrons x Angstroem Tr[quadrupol] -14410.596740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001228 eV added-field ion interaction 6.627864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14525E+01 rms(broyden)= 0.14524E+01 rms(prec ) = 0.16426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 1.9966 0.8378 0.8378 0.5645 0.5645 0.1197 0.3144 0.3144 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.27893945 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403431.20948200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22957841 PAW double counting = 62293.65191323 -60676.32647197 entropy T*S EENTRO = -0.00078193 eigenvalues EBANDS = -2410.87197892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35692396 eV energy without entropy = -378.35614203 energy(sigma->0) = -378.35666331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.2167875E+01 (-0.8501464E-01) number of electron 674.0000010 magnetization 50.4637119 augmentation part 200.7400951 magnetization 34.4518322 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.212318 electrons x Angstroem Tr[quadrupol] -14410.206712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001319 eV added-field ion interaction 4.967020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11442E+01 rms(broyden)= 0.11442E+01 rms(prec ) = 0.13278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 1.9254 1.1794 1.1794 0.5343 0.5343 0.4825 0.1197 0.3172 0.3511 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.61800460 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403427.75073092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.64911219 PAW double counting = 62137.98295427 -60518.04166247 entropy T*S EENTRO = -0.00511252 eigenvalues EBANDS = -2415.86872373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.52479880 eV energy without entropy = -380.51968628 energy(sigma->0) = -380.52309462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.7109195E+01 (-0.2157957E+00) number of electron 674.0000010 magnetization 47.3931973 augmentation part 200.4580424 magnetization 32.3458593 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.360343 electrons x Angstroem Tr[quadrupol] -14409.181687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003799 eV added-field ion interaction 4.129448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11916E+01 rms(broyden)= 0.11915E+01 rms(prec ) = 0.13179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7147 1.9947 1.4082 1.4082 0.5605 0.5605 0.6719 0.1197 0.3478 0.2911 0.2911 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77795297 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403425.53639063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.88663711 PAW double counting = 62120.04915036 -60498.61492334 entropy T*S EENTRO = -0.00556574 eigenvalues EBANDS = -2421.08221421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.63399371 eV energy without entropy = -387.62842797 energy(sigma->0) = -387.63213846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11161 total energy-change (2. order) :-0.4409228E+01 (-0.1668613E+00) number of electron 674.0000010 magnetization 45.9004654 augmentation part 200.3301176 magnetization 31.2727959 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.490529 electrons x Angstroem Tr[quadrupol] -14408.575991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007039 eV added-field ion interaction 21.720439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87109E+00 rms(broyden)= 0.87108E+00 rms(prec ) = 0.97517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 2.0217 1.7786 0.9433 0.9433 0.5857 0.5857 0.4515 0.1197 0.3167 0.3167 0.2828 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.36570337 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403408.36628138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.70703239 PAW double counting = 62207.96523877 -60586.76088042 entropy T*S EENTRO = -0.00835172 eigenvalues EBANDS = -2456.83704279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.04322201 eV energy without entropy = -392.03487029 energy(sigma->0) = -392.04043810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) :-0.2155377E+01 (-0.3678875E-01) number of electron 674.0000010 magnetization 44.5285568 augmentation part 200.3293598 magnetization 30.3712295 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.509506 electrons x Angstroem Tr[quadrupol] -14408.406642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007595 eV added-field ion interaction 27.121250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83828E+00 rms(broyden)= 0.83827E+00 rms(prec ) = 0.95022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.0018 2.0018 0.9204 0.9204 0.6038 0.6038 0.1197 0.4256 0.4256 0.4201 0.3159 0.2372 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.76595949 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403396.85040406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.09099399 PAW double counting = 62184.26447570 -60563.02135663 entropy T*S EENTRO = -0.01154050 eigenvalues EBANDS = -2474.32808707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.19859932 eV energy without entropy = -394.18705881 energy(sigma->0) = -394.19475248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10598 total energy-change (2. order) :-0.1689235E+01 (-0.2924104E-01) number of electron 674.0000010 magnetization 41.6536570 augmentation part 200.3396275 magnetization 28.0722581 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.504545 electrons x Angstroem Tr[quadrupol] -14408.186836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007447 eV added-field ion interaction 29.867935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80027E+00 rms(broyden)= 0.80027E+00 rms(prec ) = 0.91228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7540 2.3638 1.9640 1.1359 1.1359 0.5669 0.5669 0.6554 0.6554 0.1197 0.3442 0.3179 0.2764 0.2520 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.51279104 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403390.68600669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.93709972 PAW double counting = 62136.20211950 -60514.70361070 entropy T*S EENTRO = -0.01401930 eigenvalues EBANDS = -2484.02756719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.88783382 eV energy without entropy = -395.87381453 energy(sigma->0) = -395.88316072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.2894770E+01 (-0.7773666E-01) number of electron 674.0000010 magnetization 37.5787613 augmentation part 200.3321547 magnetization 25.1099162 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.519691 electrons x Angstroem Tr[quadrupol] -14408.166321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007901 eV added-field ion interaction 29.213971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74500E+00 rms(broyden)= 0.74499E+00 rms(prec ) = 0.83045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7838 2.8444 2.0194 1.3103 1.3103 0.5660 0.5660 0.6786 0.6786 0.1197 0.3679 0.3019 0.3019 0.2717 0.2012 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.85837332 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403391.30506595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.93919877 PAW double counting = 62057.30804961 -60435.32512987 entropy T*S EENTRO = -0.00938785 eigenvalues EBANDS = -2484.14000202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.78260422 eV energy without entropy = -398.77321637 energy(sigma->0) = -398.77947493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12474 total energy-change (2. order) :-0.3575347E+01 (-0.1119701E+00) number of electron 674.0000010 magnetization 31.6325900 augmentation part 200.2922338 magnetization 20.4786012 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.511601 electrons x Angstroem Tr[quadrupol] -14408.345125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007657 eV added-field ion interaction 28.759185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58877E+00 rms(broyden)= 0.58876E+00 rms(prec ) = 0.64199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 4.0516 2.2374 1.4739 1.4739 0.5734 0.5734 0.7343 0.7343 0.5533 0.1197 0.3329 0.3329 0.3094 0.2474 0.1999 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.40383190 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403396.72145576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.31554741 PAW double counting = 61951.02679610 -60328.27344964 entropy T*S EENTRO = -0.01080888 eigenvalues EBANDS = -2479.98977212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.35795122 eV energy without entropy = -402.34714234 energy(sigma->0) = -402.35434826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13206 total energy-change (2. order) :-0.5193668E+01 (-0.1781219E+00) number of electron 674.0000010 magnetization 26.2612111 augmentation part 200.0898162 magnetization 17.1582306 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.403513 electrons x Angstroem Tr[quadrupol] -14409.361888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004763 eV added-field ion interaction 20.275255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49947E+00 rms(broyden)= 0.49945E+00 rms(prec ) = 0.52526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 5.3399 2.2860 1.5481 1.5481 0.7767 0.7767 0.5747 0.5747 0.5260 0.1197 0.3593 0.3593 0.3006 0.3006 0.2510 0.2022 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.92279524 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403423.31152397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.23793663 PAW double counting = 61789.83882542 -60165.67515757 entropy T*S EENTRO = -0.01744815 eigenvalues EBANDS = -2447.43840668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.55161931 eV energy without entropy = -407.53417116 energy(sigma->0) = -407.54580326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12603 total energy-change (2. order) :-0.3477347E+01 (-0.1182585E+00) number of electron 674.0000010 magnetization 23.9876228 augmentation part 199.9470676 magnetization 16.9751125 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.250922 electrons x Angstroem Tr[quadrupol] -14410.693438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001842 eV added-field ion interaction 10.362066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46844E+00 rms(broyden)= 0.46843E+00 rms(prec ) = 0.48061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9288 5.6489 2.3049 1.5846 1.5846 0.7727 0.7727 0.5752 0.5752 0.4658 0.4658 0.1197 0.3509 0.2921 0.2856 0.2856 0.2349 0.2030 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.01252716 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403452.95116651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40165626 PAW double counting = 61671.89601342 -60046.92434882 entropy T*S EENTRO = -0.02606984 eigenvalues EBANDS = -2409.32893801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02896657 eV energy without entropy = -411.00289673 energy(sigma->0) = -411.02027662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.1129874E+01 (-0.2338380E-01) number of electron 674.0000010 magnetization 24.0899138 augmentation part 199.9042268 magnetization 18.2208387 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.140122 electrons x Angstroem Tr[quadrupol] -14411.646390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000574 eV added-field ion interaction 5.368414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49001E+00 rms(broyden)= 0.49001E+00 rms(prec ) = 0.50400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 5.5959 2.2977 1.5748 1.5748 0.7784 0.7784 0.5749 0.5749 0.4848 0.4848 0.1197 0.3422 0.2996 0.2996 0.2791 0.2393 0.2027 0.1978 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.02014368 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403468.37626575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44373685 PAW double counting = 61639.76958852 -60014.77644893 entropy T*S EENTRO = -0.03027301 eigenvalues EBANDS = -2389.10068162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15884051 eV energy without entropy = -412.12856750 energy(sigma->0) = -412.14874951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) : 0.3966176E-01 (-0.1382673E-02) number of electron 674.0000010 magnetization 25.0684740 augmentation part 199.9065128 magnetization 19.1423554 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.145528 electrons x Angstroem Tr[quadrupol] -14411.591495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000620 eV added-field ion interaction 5.141313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48769E+00 rms(broyden)= 0.48769E+00 rms(prec ) = 0.50193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 5.6006 2.2907 1.5572 1.5572 0.5850 0.7905 0.7905 0.5745 0.5745 0.5131 0.5131 0.1197 0.3307 0.3086 0.3086 0.2807 0.2386 0.2032 0.2030 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79299727 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403467.61961890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48057603 PAW double counting = 61641.06220336 -60016.07376595 entropy T*S EENTRO = -0.03032247 eigenvalues EBANDS = -2389.62260786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.11917875 eV energy without entropy = -412.08885628 energy(sigma->0) = -412.10907126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) : 0.3262317E+00 (-0.3379246E-02) number of electron 674.0000010 magnetization 25.7743983 augmentation part 199.9276795 magnetization 19.2739670 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.190719 electrons x Angstroem Tr[quadrupol] -14411.105727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001064 eV added-field ion interaction 6.168842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49812E+00 rms(broyden)= 0.49812E+00 rms(prec ) = 0.51292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 5.7079 2.3013 1.4260 1.5488 1.5488 0.7915 0.7915 0.5735 0.5735 0.5635 0.5635 0.4346 0.1197 0.3444 0.3444 0.2969 0.2786 0.2484 0.2010 0.2013 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82008147 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403459.69990915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.76781135 PAW double counting = 61649.79311354 -60024.77150594 entropy T*S EENTRO = -0.02891663 eigenvalues EBANDS = -2398.56498141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79294700 eV energy without entropy = -411.76403037 energy(sigma->0) = -411.78330812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) : 0.6219101E-01 (-0.2673565E-02) number of electron 674.0000010 magnetization 28.7611628 augmentation part 199.9319937 magnetization 21.8526333 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.207020 electrons x Angstroem Tr[quadrupol] -14410.869846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001254 eV added-field ion interaction 6.078428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51840E+00 rms(broyden)= 0.51840E+00 rms(prec ) = 0.53294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 5.7751 3.0902 2.3184 1.5245 1.5245 0.8444 0.8444 0.5727 0.5727 0.6709 0.6709 0.4692 0.1197 0.3460 0.3460 0.3022 0.3022 0.2505 0.2353 0.2018 0.1949 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.72947732 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403456.16063564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85576813 PAW double counting = 61651.57673571 -60026.52087365 entropy T*S EENTRO = -0.02532557 eigenvalues EBANDS = -2402.07726207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73075599 eV energy without entropy = -411.70543043 energy(sigma->0) = -411.72231414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12704 total energy-change (2. order) : 0.4876887E+00 (-0.9900057E-02) number of electron 674.0000010 magnetization 29.8165314 augmentation part 199.9294544 magnetization 21.4459167 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.295634 electrons x Angstroem Tr[quadrupol] -14409.869848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002557 eV added-field ion interaction 8.680249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55541E+00 rms(broyden)= 0.55541E+00 rms(prec ) = 0.56601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 5.6284 3.8380 2.3176 1.5216 1.5216 0.8169 0.8169 0.5723 0.5723 0.6757 0.6757 0.1197 0.3854 0.3659 0.3659 0.3203 0.3203 0.2806 0.2806 0.2479 0.2024 0.1985 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.32999611 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403442.87972356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50139477 PAW double counting = 61668.47214308 -60043.30182651 entropy T*S EENTRO = -0.01291568 eigenvalues EBANDS = -2418.24349523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.24306725 eV energy without entropy = -411.23015157 energy(sigma->0) = -411.23876203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.1465733E+00 (-0.1093001E-02) number of electron 674.0000010 magnetization 25.0723024 augmentation part 199.9358208 magnetization 16.3055509 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.325024 electrons x Angstroem Tr[quadrupol] -14409.540408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003091 eV added-field ion interaction 9.543204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57321E+00 rms(broyden)= 0.57321E+00 rms(prec ) = 0.58249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 6.1680 2.3055 1.6364 1.6364 1.5253 1.5253 0.8920 0.8920 0.5729 0.5729 0.6838 0.6838 0.4815 0.1197 0.3697 0.3506 0.3165 0.3165 0.2978 0.2552 0.2476 0.2022 0.1981 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.19241752 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403438.23503001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71051225 PAW double counting = 61677.65677709 -60052.49005668 entropy T*S EENTRO = -0.01024205 eigenvalues EBANDS = -2423.81223180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09649390 eV energy without entropy = -411.08625186 energy(sigma->0) = -411.09307989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13320 total energy-change (2. order) :-0.8184894E+00 (-0.1186556E-01) number of electron 674.0000010 magnetization 19.9992169 augmentation part 199.9058786 magnetization 13.3793748 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.185741 electrons x Angstroem Tr[quadrupol] -14411.149746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001009 eV added-field ion interaction 5.453642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59479E+00 rms(broyden)= 0.59479E+00 rms(prec ) = 0.61179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9856 6.6996 2.2867 2.2867 2.3066 1.5193 1.5193 0.9216 0.9216 0.7033 0.7033 0.5731 0.5731 0.4736 0.4736 0.1197 0.3298 0.3298 0.3255 0.3049 0.2581 0.2472 0.2023 0.1986 0.1808 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10493589 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403462.10615194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71630217 PAW double counting = 61640.03450366 -60014.84012935 entropy T*S EENTRO = -0.02720282 eigenvalues EBANDS = -2395.68860072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.91498332 eV energy without entropy = -411.88778050 energy(sigma->0) = -411.90591571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14222 total energy-change (2. order) :-0.6720445E+00 (-0.1570349E-01) number of electron 674.0000010 magnetization 23.3723936 augmentation part 199.8466747 magnetization 19.4498004 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.044403 electrons x Angstroem Tr[quadrupol] -14412.886213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.436215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66015E+00 rms(broyden)= 0.66014E+00 rms(prec ) = 0.67351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 6.4852 2.9993 2.2528 1.5578 1.5578 1.1089 1.1089 0.9406 0.9406 0.5731 0.5731 0.6857 0.6857 0.5200 0.1197 0.3793 0.3325 0.3325 0.3154 0.3154 0.2542 0.2462 0.2022 0.1981 0.1851 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.08846076 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403488.84632487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99628038 PAW double counting = 61595.50131217 -59970.24290776 entropy T*S EENTRO = -0.02058584 eigenvalues EBANDS = -2364.95462243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58702781 eV energy without entropy = -412.56644197 energy(sigma->0) = -412.58016587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) : 0.3505033E+00 (-0.3945278E-02) number of electron 674.0000010 magnetization 26.2714539 augmentation part 199.8929292 magnetization 20.3615955 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.096827 electrons x Angstroem Tr[quadrupol] -14412.012360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction 3.131893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58872E+00 rms(broyden)= 0.58872E+00 rms(prec ) = 0.60587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1694 7.7444 6.6829 2.2266 1.7129 1.7129 1.3672 1.3672 1.0488 1.0488 0.5732 0.5732 0.7063 0.7063 0.5575 0.5575 0.1197 0.3392 0.3392 0.3361 0.2956 0.2956 0.2506 0.2442 0.2022 0.1975 0.1879 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.78392255 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403475.41011552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44416873 PAW double counting = 61644.69005254 -60019.73314367 entropy T*S EENTRO = -0.02919976 eigenvalues EBANDS = -2379.87356921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23652454 eV energy without entropy = -412.20732478 energy(sigma->0) = -412.22679129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15631 total energy-change (2. order) :-0.5171696E+00 (-0.3458549E-01) number of electron 674.0000010 magnetization 30.6381771 augmentation part 199.8989330 magnetization 22.6354217 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.012330 electrons x Angstroem Tr[quadrupol] -14412.899820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.398813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53419E+00 rms(broyden)= 0.53418E+00 rms(prec ) = 0.54452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 10.3445 8.6481 2.2569 1.8486 1.8486 1.3071 1.3071 1.0888 1.0888 0.5732 0.5732 0.7090 0.7090 0.5752 0.5752 0.1197 0.3494 0.3494 0.3182 0.3182 0.3150 0.2829 0.2514 0.2441 0.2022 0.1975 0.1877 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25348638 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403491.25043731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41170773 PAW double counting = 61666.26535420 -60041.49223990 entropy T*S EENTRO = -0.01441563 eigenvalues EBANDS = -2360.81850936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75369411 eV energy without entropy = -412.73927848 energy(sigma->0) = -412.74888890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15986 total energy-change (2. order) :-0.2069833E+00 (-0.3562491E-01) number of electron 674.0000010 magnetization 36.4982637 augmentation part 199.8901444 magnetization 26.8753356 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.143656 electrons x Angstroem Tr[quadrupol] -14413.917306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction -1.646264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67568E+00 rms(broyden)= 0.67567E+00 rms(prec ) = 0.68357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 14.4037 8.0890 2.2743 1.8871 1.8871 1.2740 1.2740 1.0947 1.0947 0.5732 0.5732 0.7113 0.7113 0.5590 0.5590 0.1197 0.3829 0.3829 0.3296 0.3296 0.2988 0.2988 0.2494 0.2437 0.2252 0.2022 0.1976 0.1872 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00543602 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403504.23988208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81922450 PAW double counting = 61667.74107573 -60043.04735762 entropy T*S EENTRO = -0.01038848 eigenvalues EBANDS = -2347.12014520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.96067737 eV energy without entropy = -412.95028888 energy(sigma->0) = -412.95721454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13881 total energy-change (2. order) : 0.4175116E+00 (-0.1093637E-01) number of electron 674.0000010 magnetization 28.7281974 augmentation part 199.8738869 magnetization 18.4636020 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.084328 electrons x Angstroem Tr[quadrupol] -14412.997099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -1.721198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99367E+00 rms(broyden)= 0.99367E+00 rms(prec ) = 0.99937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 12.9123 8.3810 2.2712 1.9049 1.9049 1.2724 1.2724 1.0826 1.0826 0.5732 0.5732 0.7061 0.7061 0.5635 0.5635 0.0827 0.1197 0.3951 0.3951 0.3315 0.3315 0.2982 0.2982 0.2495 0.2436 0.2356 0.2022 0.1976 0.1874 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93089801 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403489.66154187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75515388 PAW double counting = 61707.56887190 -60083.06078720 entropy T*S EENTRO = 0.00475088 eigenvalues EBANDS = -2361.97187114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54316577 eV energy without entropy = -412.54791666 energy(sigma->0) = -412.54474940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14301 total energy-change (2. order) :-0.1032834E+01 (-0.1698312E-01) number of electron 674.0000010 magnetization 25.3337946 augmentation part 199.8929056 magnetization 16.1911491 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.227123 electrons x Angstroem Tr[quadrupol] -14414.935397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction -2.602770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60181E+00 rms(broyden)= 0.60181E+00 rms(prec ) = 0.61116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 11.1684 9.1587 2.2665 1.9652 1.9652 1.2228 1.2228 1.0623 1.0623 0.5732 0.5732 0.7190 0.7190 0.4230 0.6328 0.6328 0.5274 0.1197 0.4002 0.3371 0.3371 0.2988 0.2988 0.2983 0.2525 0.2448 0.2265 0.2022 0.1975 0.1877 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04802461 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403515.84938665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11178730 PAW double counting = 61653.58247392 -60028.95973236 entropy T*S EENTRO = -0.01425308 eigenvalues EBANDS = -2334.38627292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57599940 eV energy without entropy = -413.56174632 energy(sigma->0) = -413.57124837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13789 total energy-change (2. order) :-0.5334610E+00 (-0.9741559E-02) number of electron 674.0000010 magnetization 21.4655291 augmentation part 199.9374505 magnetization 13.2554544 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.345287 electrons x Angstroem Tr[quadrupol] -14416.381132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003488 eV added-field ion interaction -1.896491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51348E+00 rms(broyden)= 0.51348E+00 rms(prec ) = 0.52672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 10.9002 8.0517 2.1580 1.9950 1.9950 1.1997 1.1997 1.1272 1.1272 0.7531 0.8106 0.8106 0.5732 0.5732 0.6556 0.6556 0.5177 0.5177 0.1197 0.3443 0.3443 0.3144 0.3043 0.3043 0.2671 0.2503 0.2440 0.1976 0.2021 0.2012 0.1875 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75232467 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403526.80207010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33233837 PAW double counting = 61645.35257469 -60021.16002151 entropy T*S EENTRO = -0.00934410 eigenvalues EBANDS = -2323.46662215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10946036 eV energy without entropy = -414.10011626 energy(sigma->0) = -414.10634566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13735 total energy-change (2. order) :-0.3648476E+00 (-0.1016695E-01) number of electron 674.0000010 magnetization 14.6269468 augmentation part 199.9837220 magnetization 7.7776630 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.443660 electrons x Angstroem Tr[quadrupol] -14417.771983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005758 eV added-field ion interaction -1.113092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44565E+00 rms(broyden)= 0.44564E+00 rms(prec ) = 0.45553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 13.5503 4.2721 2.1247 2.1247 1.8582 1.2215 1.2383 1.2383 1.2097 1.2097 0.8836 0.8836 0.5732 0.5732 0.6894 0.6894 0.5518 0.5518 0.1197 0.3737 0.3737 0.3307 0.3307 0.2966 0.2966 0.2642 0.2496 0.2446 0.2022 0.1794 0.1876 0.1977 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53345302 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403533.20336943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59900369 PAW double counting = 61654.31140723 -60030.88750014 entropy T*S EENTRO = -0.01919589 eigenvalues EBANDS = -2316.69946622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47430797 eV energy without entropy = -414.45511208 energy(sigma->0) = -414.46790934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14427 total energy-change (2. order) :-0.2271754E+00 (-0.1333222E-01) number of electron 674.0000010 magnetization 9.1334877 augmentation part 199.9728186 magnetization 6.0561112 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.488980 electrons x Angstroem Tr[quadrupol] -14418.415150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006995 eV added-field ion interaction -21.651860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55175E+00 rms(broyden)= 0.55173E+00 rms(prec ) = 0.55687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 16.6723 1.8941 1.8941 2.2140 2.2140 1.6768 1.4165 1.4165 1.2666 1.2666 0.9591 0.9591 0.5732 0.5732 0.7047 0.7047 0.5542 0.5542 0.5174 0.1197 0.3678 0.3343 0.3343 0.3103 0.2957 0.2957 0.2518 0.2471 0.2471 0.2022 0.1794 0.1877 0.1977 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.99344816 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403542.79377414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92390004 PAW double counting = 61644.15028093 -60021.39324145 entropy T*S EENTRO = -0.01969491 eigenvalues EBANDS = -2285.45376179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70148338 eV energy without entropy = -414.68178847 energy(sigma->0) = -414.69491841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13356 total energy-change (2. order) :-0.7352626E+00 (-0.7783412E-02) number of electron 674.0000010 magnetization 7.0965786 augmentation part 200.0022920 magnetization 5.8914219 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.514343 electrons x Angstroem Tr[quadrupol] -14418.576914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007739 eV added-field ion interaction -33.517145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44280E+00 rms(broyden)= 0.44279E+00 rms(prec ) = 0.44830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2224 17.5274 2.1871 2.1871 1.7439 1.7439 1.5370 1.5370 1.6569 1.2919 1.2919 0.9685 0.9685 0.5732 0.5732 0.6927 0.6927 0.5497 0.5497 0.5285 0.3912 0.1197 0.3347 0.3347 0.3114 0.2972 0.2972 0.2497 0.2478 0.2478 0.2022 0.2000 0.1970 0.1883 0.1795 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.12741929 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403541.30317311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99388109 PAW double counting = 61618.30529971 -59995.87642922 entropy T*S EENTRO = 0.01253749 eigenvalues EBANDS = -2274.58764098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43674597 eV energy without entropy = -415.44928346 energy(sigma->0) = -415.44092513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.2985644E+00 (-0.1416156E-02) number of electron 674.0000010 magnetization 6.6562425 augmentation part 200.0229927 magnetization 5.6930110 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.507396 electrons x Angstroem Tr[quadrupol] -14418.326440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007532 eV added-field ion interaction -37.606096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32963E+00 rms(broyden)= 0.32963E+00 rms(prec ) = 0.33588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 17.5750 2.1872 2.1872 1.7322 1.7322 1.5464 1.5464 1.6550 1.2918 1.2918 0.9677 0.9677 0.5732 0.5732 0.6889 0.6889 0.5376 0.5376 0.5307 0.3913 0.1197 0.3341 0.3341 0.3095 0.2965 0.2965 0.2504 0.2469 0.2469 0.2022 0.1794 0.1877 0.1979 0.1963 0.1625 0.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.03867609 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403535.73193869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64192986 PAW double counting = 61607.90539962 -59985.55321058 entropy T*S EENTRO = 0.01899190 eigenvalues EBANDS = -2275.94651836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73531039 eV energy without entropy = -415.75430229 energy(sigma->0) = -415.74164102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) : 0.2089703E-02 (-0.2946740E-03) number of electron 674.0000010 magnetization 5.9221679 augmentation part 200.0328981 magnetization 4.9891102 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.497355 electrons x Angstroem Tr[quadrupol] -14418.155402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007237 eV added-field ion interaction -38.345834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30233E+00 rms(broyden)= 0.30233E+00 rms(prec ) = 0.30906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 17.8913 2.2208 2.2208 1.6240 1.6240 1.6179 1.6179 1.6314 1.2739 1.2739 0.9657 0.9657 0.5892 0.5892 0.5732 0.5732 0.6869 0.6869 0.5442 0.5214 0.5214 0.1197 0.3704 0.3348 0.3348 0.3107 0.2974 0.2974 0.2535 0.2475 0.2465 0.1794 0.1876 0.2022 0.1973 0.2003 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.29923271 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403531.85031057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62716142 PAW double counting = 61609.68142499 -59987.37411261 entropy T*S EENTRO = 0.01883025 eigenvalues EBANDS = -2279.02680664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73322069 eV energy without entropy = -415.75205094 energy(sigma->0) = -415.73949744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.1424264E+00 (-0.5327466E-03) number of electron 674.0000010 magnetization 3.3287342 augmentation part 200.0537480 magnetization 2.4532583 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.468889 electrons x Angstroem Tr[quadrupol] -14417.728286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006432 eV added-field ion interaction -37.550089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25318E+00 rms(broyden)= 0.25318E+00 rms(prec ) = 0.26002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 21.0423 2.2836 2.2836 2.4413 2.4413 1.2669 1.2669 1.3842 1.3842 1.4461 1.1355 1.1355 0.8343 0.8343 0.5732 0.5732 0.6999 0.6999 0.6044 0.6044 0.5362 0.1197 0.3803 0.3378 0.3378 0.3312 0.2999 0.2999 0.2705 0.2525 0.2453 0.2453 0.2022 0.1976 0.1960 0.1876 0.1794 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.09578303 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403519.03163859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43127429 PAW double counting = 61621.64302340 -59999.49403082 entropy T*S EENTRO = 0.01638055 eigenvalues EBANDS = -2292.42779872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87564709 eV energy without entropy = -415.89202764 energy(sigma->0) = -415.88110728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13946 total energy-change (2. order) :-0.2406096E+00 (-0.3033925E-02) number of electron 674.0000010 magnetization 1.9954421 augmentation part 200.1165635 magnetization 1.4998524 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.410360 electrons x Angstroem Tr[quadrupol] -14416.878791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004926 eV added-field ion interaction -31.638524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12822E+00 rms(broyden)= 0.12821E+00 rms(prec ) = 0.13529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 22.1297 2.4127 2.4127 2.3764 2.3764 1.2564 1.2564 1.5072 1.5072 1.4858 1.1381 1.1381 0.8170 0.8170 0.5732 0.5732 0.7089 0.7089 0.6125 0.6125 0.5274 0.4493 0.1197 0.3507 0.3507 0.3354 0.3354 0.2976 0.2976 0.2657 0.2532 0.2443 0.2443 0.2022 0.1976 0.1959 0.1876 0.1794 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.00885268 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403482.04225726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00138363 PAW double counting = 61640.58792045 -60018.86401940 entropy T*S EENTRO = 0.00313731 eigenvalues EBANDS = -2334.70263385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11625667 eV energy without entropy = -416.11939398 energy(sigma->0) = -416.11730244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11618 total energy-change (2. order) :-0.1610714E-01 (-0.7685619E-03) number of electron 674.0000010 magnetization 0.8458134 augmentation part 200.1383510 magnetization 0.6371189 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.381433 electrons x Angstroem Tr[quadrupol] -14416.562425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004256 eV added-field ion interaction -27.132205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10475E+00 rms(broyden)= 0.10475E+00 rms(prec ) = 0.11612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 22.6793 2.7331 2.7331 2.2207 2.2207 1.5456 1.5456 1.2541 1.2541 1.5197 1.1085 1.1085 0.8188 0.8188 0.7457 0.7457 0.5732 0.5732 0.5926 0.5926 0.5258 0.5258 0.4691 0.1197 0.3544 0.3384 0.3384 0.3105 0.3022 0.3022 0.2635 0.2521 0.2454 0.2454 0.2022 0.1976 0.1958 0.1876 0.1794 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.51584178 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403464.37254031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89926230 PAW double counting = 61637.09279889 -60015.44174956 entropy T*S EENTRO = -0.00005270 eigenvalues EBANDS = -2356.71728398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13236381 eV energy without entropy = -416.13231111 energy(sigma->0) = -416.13234624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) :-0.2747645E-01 (-0.7404185E-03) number of electron 674.0000010 magnetization -0.2340854 augmentation part 200.1589515 magnetization -0.1710682 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.332436 electrons x Angstroem Tr[quadrupol] -14415.968213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003233 eV added-field ion interaction -22.655024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94106E-01 rms(broyden)= 0.94104E-01 rms(prec ) = 0.10793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 23.4734 3.2006 3.2006 2.0590 2.0590 1.5895 1.5895 1.2552 1.2552 1.5282 1.0263 1.0263 0.8426 0.8426 0.8691 0.8691 0.5732 0.5732 0.6278 0.6278 0.6258 0.6258 0.5159 0.1197 0.3681 0.3396 0.3396 0.3292 0.3001 0.3001 0.2818 0.2598 0.2541 0.2443 0.2443 0.2022 0.1976 0.1959 0.1876 0.1794 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.99404698 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403442.62283057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78280384 PAW double counting = 61639.81431110 -60018.23898875 entropy T*S EENTRO = -0.00054973 eigenvalues EBANDS = -2382.77999291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15984026 eV energy without entropy = -416.15929052 energy(sigma->0) = -416.15965701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12125 total energy-change (2. order) :-0.9251981E-01 (-0.1042628E-02) number of electron 674.0000010 magnetization -0.2931813 augmentation part 200.1802153 magnetization 0.0175571 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.268490 electrons x Angstroem Tr[quadrupol] -14415.098510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002109 eV added-field ion interaction -15.893973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79634E-01 rms(broyden)= 0.79631E-01 rms(prec ) = 0.86531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 23.9346 3.4144 3.4144 2.0144 2.0144 1.6278 1.6278 1.6063 1.2558 1.2558 0.9996 0.9996 1.0317 1.0317 0.8488 0.8488 0.5732 0.5732 0.6714 0.6714 0.6670 0.6670 0.5128 0.1197 0.4127 0.3378 0.3378 0.3397 0.3397 0.2985 0.2985 0.2651 0.2562 0.2452 0.2467 0.2467 0.2022 0.1976 0.1958 0.1876 0.1794 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.75622164 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403412.49188310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57969863 PAW double counting = 61650.33858857 -60028.87461384 entropy T*S EENTRO = 0.00135908 eigenvalues EBANDS = -2419.45309081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25236007 eV energy without entropy = -416.25371914 energy(sigma->0) = -416.25281309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11838 total energy-change (2. order) :-0.1829352E+00 (-0.8092914E-03) number of electron 674.0000010 magnetization 0.4061713 augmentation part 200.1917803 magnetization 0.7195601 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.200236 electrons x Angstroem Tr[quadrupol] -14413.958706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction -11.256095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57556E-01 rms(broyden)= 0.57553E-01 rms(prec ) = 0.60065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 23.7635 3.4517 3.4517 2.0449 1.8606 1.8606 1.6264 1.6264 1.2555 1.2555 1.2145 1.2145 1.0355 1.0355 0.7705 0.7705 0.5732 0.5732 0.6916 0.6916 0.6141 0.6141 0.5823 0.5478 0.1197 0.3839 0.3387 0.3387 0.3417 0.3209 0.3001 0.3001 0.2670 0.2513 0.2453 0.2453 0.2434 0.2022 0.1976 0.1958 0.1876 0.1794 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.39503598 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403381.90203006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29793535 PAW double counting = 61663.74667042 -60042.34000710 entropy T*S EENTRO = 0.00107555 eigenvalues EBANDS = -2454.52533522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43529531 eV energy without entropy = -416.43637086 energy(sigma->0) = -416.43565383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.8520673E-01 (-0.4643565E-03) number of electron 674.0000010 magnetization 0.6548858 augmentation part 200.1931863 magnetization 0.7839467 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.166743 electrons x Angstroem Tr[quadrupol] -14413.326969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000813 eV added-field ion interaction -8.875815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47493E-01 rms(broyden)= 0.47492E-01 rms(prec ) = 0.50234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 23.6919 3.4601 3.4601 2.2799 1.8888 1.8888 1.6218 1.6218 1.2556 1.2556 1.1757 1.1757 1.0912 1.0912 0.7555 0.7555 0.7797 0.7797 0.5732 0.5732 0.6747 0.6747 0.6421 0.5210 0.4654 0.1197 0.3701 0.3398 0.3398 0.3239 0.3239 0.2985 0.2985 0.2657 0.2528 0.2451 0.2434 0.2434 0.2022 0.1976 0.1958 0.1876 0.1794 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.77567539 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403366.47167266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16824898 PAW double counting = 61666.34342673 -60044.89672152 entropy T*S EENTRO = -0.00098079 eigenvalues EBANDS = -2472.32983795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52050204 eV energy without entropy = -416.51952126 energy(sigma->0) = -416.52017511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.6609301E-02 (-0.3179596E-03) number of electron 674.0000010 magnetization 1.1500464 augmentation part 200.1981901 magnetization 1.1808222 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.143856 electrons x Angstroem Tr[quadrupol] -14412.873086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000605 eV added-field ion interaction -7.228321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42013E-01 rms(broyden)= 0.42012E-01 rms(prec ) = 0.43999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 23.0367 3.0496 2.6888 1.2612 1.2612 1.8907 1.8907 1.6945 1.6945 1.3122 1.2269 1.2269 0.8383 0.8383 0.7940 0.7940 0.6182 0.6182 0.5929 0.5929 0.4615 0.4211 0.3602 0.3602 0.3226 0.3226 0.3046 0.2950 0.1814 0.1814 0.1734 0.1800 0.2031 0.1962 0.1962 0.2669 0.2529 0.2441 0.2441 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.42337761 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403354.69763141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12130010 PAW double counting = 61666.68552264 -60045.24918756 entropy T*S EENTRO = -0.00176328 eigenvalues EBANDS = -2485.70008921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52711134 eV energy without entropy = -416.52534806 energy(sigma->0) = -416.52652358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.4367371E-01 (-0.5025282E-03) number of electron 674.0000010 magnetization 1.3839010 augmentation part 200.1897065 magnetization 1.2336522 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.152035 electrons x Angstroem Tr[quadrupol] -14412.676857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000676 eV added-field ion interaction -8.092881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37670E-01 rms(broyden)= 0.37668E-01 rms(prec ) = 0.39452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 22.8800 4.2279 2.5686 1.2573 1.2573 1.9872 1.9872 1.7240 1.7240 1.6069 1.1446 1.1446 0.8396 0.8396 0.8365 0.7928 0.7928 0.5992 0.5992 0.5722 0.5722 0.4554 0.3791 0.3612 0.3612 0.3253 0.3165 0.3043 0.2942 0.1822 0.1822 0.1799 0.1734 0.2031 0.1962 0.1962 0.2662 0.2529 0.2447 0.2434 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55874627 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403354.30486667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10178977 PAW double counting = 61658.08430413 -60036.51949616 entropy T*S EENTRO = -0.00135613 eigenvalues EBANDS = -2485.38126603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57078505 eV energy without entropy = -416.56942893 energy(sigma->0) = -416.57033301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12108 total energy-change (2. order) :-0.5419911E-01 (-0.8230810E-03) number of electron 674.0000010 magnetization 1.0442371 augmentation part 200.1931250 magnetization 0.7755292 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.126807 electrons x Angstroem Tr[quadrupol] -14411.799827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -6.749987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42202E-01 rms(broyden)= 0.42201E-01 rms(prec ) = 0.43032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 22.8564 5.5277 2.5732 1.8977 1.8977 1.9138 1.7194 1.7194 1.2614 1.2614 1.1298 1.1298 1.0037 0.8204 0.8204 0.7951 0.7951 0.6237 0.6237 0.5913 0.5913 0.4487 0.4487 0.3709 0.3508 0.3508 0.3133 0.3133 0.1824 0.1824 0.1799 0.1734 0.2031 0.1961 0.1961 0.2940 0.2863 0.2663 0.2531 0.2447 0.2414 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.90184621 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403334.50126342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00270584 PAW double counting = 61658.32151658 -60036.72303202 entropy T*S EENTRO = -0.00026080 eigenvalues EBANDS = -2506.51785633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62498416 eV energy without entropy = -416.62472336 energy(sigma->0) = -416.62489723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.5839085E-01 (-0.3179780E-03) number of electron 674.0000010 magnetization 0.7091923 augmentation part 200.1957246 magnetization 0.4988049 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.108905 electrons x Angstroem Tr[quadrupol] -14411.319490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction -5.472118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32323E-01 rms(broyden)= 0.32323E-01 rms(prec ) = 0.33030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 22.8461 6.4419 2.6125 2.0830 1.2641 1.2641 1.8380 1.8380 1.7074 1.7074 1.1758 1.1758 1.1501 0.8216 0.8216 0.8068 0.8068 0.6404 0.6404 0.6087 0.5651 0.5651 0.4594 0.4017 0.3636 0.3636 0.3228 0.3228 0.3041 0.2950 0.1823 0.1823 0.1799 0.1734 0.2031 0.1962 0.1962 0.2687 0.2659 0.2531 0.2450 0.2431 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17983817 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403322.82057978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91961497 PAW double counting = 61660.76756569 -60039.17622515 entropy T*S EENTRO = -0.00076492 eigenvalues EBANDS = -2519.44418377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68337501 eV energy without entropy = -416.68261010 energy(sigma->0) = -416.68312004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10941 total energy-change (2. order) :-0.3742632E-01 (-0.1758753E-03) number of electron 674.0000010 magnetization 0.5586067 augmentation part 200.1960997 magnetization 0.4193183 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.104239 electrons x Angstroem Tr[quadrupol] -14411.113472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -4.926670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23202E-01 rms(broyden)= 0.23201E-01 rms(prec ) = 0.23925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 22.6792 7.6696 2.6128 2.2265 1.2592 1.2592 1.8266 1.8266 1.7004 1.7004 1.4585 1.1777 1.1777 0.8333 0.8333 0.8050 0.8050 0.7144 0.6381 0.6381 0.5974 0.5974 0.4719 0.4613 0.3653 0.3653 0.3376 0.3299 0.3135 0.3049 0.2936 0.1825 0.1825 0.1798 0.1734 0.2031 0.1962 0.1962 0.2666 0.2540 0.2526 0.2414 0.2441 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.72531610 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403318.17452882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87505048 PAW double counting = 61663.91054014 -60042.33944315 entropy T*S EENTRO = -0.00121698 eigenvalues EBANDS = -2524.60787889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72080134 eV energy without entropy = -416.71958435 energy(sigma->0) = -416.72039568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.3446023E-01 (-0.1445775E-03) number of electron 674.0000010 magnetization 0.3640828 augmentation part 200.1946503 magnetization 0.2537920 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.106892 electrons x Angstroem Tr[quadrupol] -14410.961439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction -5.052080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18132E-01 rms(broyden)= 0.18132E-01 rms(prec ) = 0.18737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 15.0122 7.9390 2.3018 2.3018 2.4430 1.8004 1.8004 1.8378 1.6039 1.1146 1.1146 0.5683 0.5683 0.8065 0.6688 0.6688 0.5837 0.5837 0.5987 0.5987 0.4040 0.4040 0.3881 0.3495 0.3390 0.1734 0.1795 0.1893 0.1993 0.1963 0.3095 0.3010 0.2931 0.2847 0.2682 0.2248 0.2320 0.2471 0.2440 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.59988964 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403315.78463825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84097175 PAW double counting = 61668.58657058 -60047.04311694 entropy T*S EENTRO = -0.00138572 eigenvalues EBANDS = -2526.84491240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75526156 eV energy without entropy = -416.75387584 energy(sigma->0) = -416.75479966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.5015907E-01 (-0.1016074E-03) number of electron 674.0000010 magnetization 0.2839117 augmentation part 200.1933154 magnetization 0.2153933 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.122270 electrons x Angstroem Tr[quadrupol] -14410.963595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction -5.778870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11868E-01 rms(broyden)= 0.11868E-01 rms(prec ) = 0.13188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 15.3011 8.8753 2.3322 2.3322 2.4341 1.8083 1.8083 1.9098 1.6309 1.1248 1.1248 0.8586 0.8586 0.5641 0.5641 0.6479 0.6479 0.5972 0.5972 0.5713 0.5592 0.4090 0.3812 0.3812 0.3435 0.1734 0.1795 0.1931 0.1973 0.1973 0.3156 0.3133 0.2174 0.2940 0.2940 0.2728 0.2692 0.2315 0.2413 0.2436 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87299667 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403316.89248493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80029978 PAW double counting = 61671.85373020 -60050.34643137 entropy T*S EENTRO = -0.00147561 eigenvalues EBANDS = -2524.98341516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80542063 eV energy without entropy = -416.80394502 energy(sigma->0) = -416.80492876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) :-0.3744130E-01 (-0.3554011E-04) number of electron 674.0000010 magnetization 0.1876829 augmentation part 200.1941661 magnetization 0.1333876 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.128391 electrons x Angstroem Tr[quadrupol] -14410.963746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction -5.685094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10340E-01 rms(broyden)= 0.10340E-01 rms(prec ) = 0.11255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 15.1042 9.5403 2.3844 2.3844 2.4385 1.8129 1.8129 2.0420 1.6337 1.2656 1.0836 1.0836 0.5597 0.5597 0.9270 0.6404 0.6404 0.5967 0.5967 0.6066 0.6066 0.3954 0.3954 0.3956 0.3594 0.3471 0.1734 0.1795 0.1929 0.1973 0.1973 0.2179 0.3147 0.3017 0.2927 0.2927 0.2700 0.2700 0.2314 0.2411 0.2436 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96672701 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403316.95601275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76794480 PAW double counting = 61671.29017484 -60049.78793539 entropy T*S EENTRO = -0.00148704 eigenvalues EBANDS = -2525.01363317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84286194 eV energy without entropy = -416.84137489 energy(sigma->0) = -416.84236625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.3277830E-01 (-0.2119329E-04) number of electron 674.0000010 magnetization 0.0762703 augmentation part 200.1950078 magnetization 0.0421527 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.133821 electrons x Angstroem Tr[quadrupol] -14410.998290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction -5.526290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75849E-02 rms(broyden)= 0.75846E-02 rms(prec ) = 0.80048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 15.7355 9.6969 2.3713 2.3713 2.5389 2.3382 1.8188 1.8188 1.6589 1.4785 1.0950 1.0950 0.9114 0.5660 0.5660 0.7631 0.6243 0.6243 0.5880 0.5880 0.5902 0.5551 0.4193 0.3874 0.3666 0.3443 0.1734 0.1795 0.1973 0.1973 0.1953 0.2090 0.3238 0.3052 0.3052 0.2956 0.2782 0.2656 0.2656 0.2323 0.2451 0.2437 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.12548969 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403317.58194389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74027724 PAW double counting = 61670.20415692 -60048.70338694 entropy T*S EENTRO = -0.00152435 eigenvalues EBANDS = -2524.55006868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87564024 eV energy without entropy = -416.87411589 energy(sigma->0) = -416.87513212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.2828277E-01 (-0.1654150E-04) number of electron 674.0000010 magnetization -0.0445752 augmentation part 200.1948123 magnetization -0.0560478 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.140604 electrons x Angstroem Tr[quadrupol] -14411.058050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000578 eV added-field ion interaction -5.386876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41880E-02 rms(broyden)= 0.41877E-02 rms(prec ) = 0.47326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 17.0400 9.5009 2.9163 2.2762 2.2762 2.4322 1.8292 1.8292 1.7087 1.6046 1.1276 1.1276 0.9276 0.9276 0.5783 0.5783 0.6143 0.6143 0.6099 0.6099 0.5886 0.5886 0.4193 0.4193 0.3857 0.3684 0.3438 0.1734 0.1795 0.1976 0.1976 0.1954 0.2086 0.3178 0.3078 0.2964 0.2964 0.2719 0.2648 0.2648 0.2324 0.2412 0.2450 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26484949 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403318.72003208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71725319 PAW double counting = 61669.05318276 -60047.55185198 entropy T*S EENTRO = -0.00155920 eigenvalues EBANDS = -2523.55712496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90392301 eV energy without entropy = -416.90236380 energy(sigma->0) = -416.90340327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) :-0.1409551E-01 (-0.1175319E-04) number of electron 674.0000010 magnetization -0.0897075 augmentation part 200.1947644 magnetization -0.0764984 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.146653 electrons x Angstroem Tr[quadrupol] -14411.119636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000629 eV added-field ion interaction -5.181057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42161E-02 rms(broyden)= 0.42157E-02 rms(prec ) = 0.45979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1865 11.0644 7.8547 2.9626 2.3271 2.3271 2.1861 1.8477 1.5418 1.5418 1.0290 1.0290 0.6761 0.6761 0.9997 0.7135 0.7135 0.6768 0.5525 0.5525 0.5779 0.5279 0.3972 0.3711 0.3535 0.3242 0.1735 0.1794 0.1943 0.2005 0.2077 0.3092 0.2982 0.2912 0.2839 0.2399 0.2399 0.2456 0.2418 0.2649 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47061703 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403319.76019836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70616201 PAW double counting = 61667.64677047 -60046.14164940 entropy T*S EENTRO = -0.00155255 eigenvalues EBANDS = -2522.72952750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91801852 eV energy without entropy = -416.91646597 energy(sigma->0) = -416.91750100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8213 total energy-change (2. order) :-0.2932331E-02 (-0.4516147E-05) number of electron 674.0000010 magnetization -0.0626699 augmentation part 200.1951398 magnetization -0.0402104 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.150520 electrons x Angstroem Tr[quadrupol] -14410.863696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000663 eV added-field ion interaction -10.706840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51104E-02 rms(broyden)= 0.51102E-02 rms(prec ) = 0.56874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 10.4387 8.8188 3.0619 2.3869 2.3869 2.0971 2.0971 1.5447 1.5447 1.0285 1.0285 0.9809 0.9809 0.6658 0.6658 0.6519 0.6519 0.5478 0.5478 0.5796 0.5096 0.4169 0.3824 0.3656 0.3519 0.1734 0.1794 0.1976 0.1976 0.1951 0.3240 0.2988 0.2988 0.2898 0.2715 0.2653 0.2475 0.2475 0.2461 0.2440 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94480075 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403320.27302628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70424075 PAW double counting = 61667.02501388 -60045.51812043 entropy T*S EENTRO = -0.00153885 eigenvalues EBANDS = -2516.69368045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92095085 eV energy without entropy = -416.91941200 energy(sigma->0) = -416.92043790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7368 total energy-change (2. order) :-0.1294117E-02 (-0.2160243E-05) number of electron 674.0000010 magnetization -0.0252536 augmentation part 200.1948355 magnetization -0.0081656 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.152792 electrons x Angstroem Tr[quadrupol] -14410.758145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000683 eV added-field ion interaction -13.147799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33547E-02 rms(broyden)= 0.33545E-02 rms(prec ) = 0.39800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 9.7689 9.7689 3.5711 2.4580 2.4580 2.0891 2.0080 1.5075 1.5075 1.0455 1.0455 1.0257 1.0257 0.6479 0.6479 0.6919 0.6919 0.5520 0.5520 0.5860 0.5860 0.5790 0.4039 0.3749 0.3624 0.3508 0.1734 0.1794 0.1989 0.1989 0.1949 0.3211 0.2973 0.2973 0.2768 0.2717 0.2654 0.2443 0.2443 0.2481 0.2416 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.50382134 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403320.69691176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70471428 PAW double counting = 61667.02599649 -60045.51748529 entropy T*S EENTRO = -0.00154554 eigenvalues EBANDS = -2513.83219425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92224496 eV energy without entropy = -416.92069942 energy(sigma->0) = -416.92172978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7144 total energy-change (2. order) :-0.1065598E-02 (-0.2050082E-05) number of electron 674.0000010 magnetization -0.0355414 augmentation part 200.1943479 magnetization -0.0265847 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.156234 electrons x Angstroem Tr[quadrupol] -14410.742755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000714 eV added-field ion interaction -14.376287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19648E-02 rms(broyden)= 0.19644E-02 rms(prec ) = 0.21654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 10.8276 7.2600 4.0851 2.8847 2.8847 2.1480 1.7972 1.4661 1.4661 1.2944 1.0548 1.0548 0.9652 0.9652 0.6422 0.6422 0.5575 0.5575 0.6547 0.6547 0.5789 0.5391 0.4087 0.3962 0.3792 0.3580 0.3436 0.1734 0.1886 0.1886 0.1792 0.1955 0.3169 0.2962 0.2962 0.2730 0.2730 0.2637 0.2338 0.2400 0.2469 0.2451 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.27530233 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403321.75725218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70699226 PAW double counting = 61667.33141097 -60045.82578639 entropy T*S EENTRO = -0.00155996 eigenvalues EBANDS = -2511.54377737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92331056 eV energy without entropy = -416.92175060 energy(sigma->0) = -416.92279058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6601 total energy-change (2. order) :-0.6331730E-03 (-0.1020789E-05) number of electron 674.0000010 magnetization -0.0486661 augmentation part 200.1941911 magnetization -0.0392147 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.159311 electrons x Angstroem Tr[quadrupol] -14410.778139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000742 eV added-field ion interaction -14.659439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19192E-02 rms(broyden)= 0.19188E-02 rms(prec ) = 0.20488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 11.5051 5.2418 5.2418 3.1525 3.1525 2.2469 1.6859 1.6859 1.5039 1.5039 1.0433 1.0433 0.6288 0.6288 0.9493 0.9493 0.5722 0.5722 0.6425 0.6425 0.5993 0.5562 0.4834 0.3955 0.3833 0.3670 0.1882 0.1882 0.1734 0.1794 0.1955 0.3292 0.3292 0.3143 0.2995 0.2917 0.2700 0.2700 0.2652 0.2318 0.2318 0.2475 0.2445 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.99212232 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403322.80872698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70872424 PAW double counting = 61666.98168718 -60045.47759176 entropy T*S EENTRO = -0.00156134 eigenvalues EBANDS = -2510.20995717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92394374 eV energy without entropy = -416.92238239 energy(sigma->0) = -416.92342329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6356 total energy-change (2. order) :-0.2824666E-03 (-0.3937097E-06) number of electron 674.0000010 magnetization -0.0282030 augmentation part 200.1941873 magnetization -0.0158528 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.160764 electrons x Angstroem Tr[quadrupol] -14410.789264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000756 eV added-field ion interaction -14.793131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21001E-02 rms(broyden)= 0.20999E-02 rms(prec ) = 0.21679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1398 10.1484 5.8872 5.8872 2.4700 1.7582 1.4853 1.4853 1.2862 1.2862 0.9961 0.9961 0.9943 0.9943 0.7373 0.7373 0.6035 0.6035 0.6162 0.5841 0.4568 0.4568 0.4003 0.3856 0.3689 0.3689 0.3201 0.1732 0.1758 0.1809 0.1957 0.2078 0.2981 0.2866 0.2272 0.2739 0.2655 0.2571 0.2490 0.2423 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.85841607 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403323.18279824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70906705 PAW double counting = 61666.95578464 -60045.45281858 entropy T*S EENTRO = -0.00156325 eigenvalues EBANDS = -2509.70167368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92422620 eV energy without entropy = -416.92266296 energy(sigma->0) = -416.92370512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6532 total energy-change (2. order) :-0.3232009E-03 (-0.4676454E-06) number of electron 674.0000010 magnetization -0.0033490 augmentation part 200.1942621 magnetization 0.0044159 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.161495 electrons x Angstroem Tr[quadrupol] -14410.821997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000763 eV added-field ion interaction -14.378528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11190E-02 rms(broyden)= 0.11186E-02 rms(prec ) = 0.11776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 9.5945 8.0043 5.3106 2.6762 1.8395 1.4266 1.4266 1.3076 1.3076 1.0140 1.0140 1.0167 1.0167 0.7384 0.7384 0.7204 0.6189 0.5937 0.5937 0.4576 0.4576 0.5025 0.3996 0.3872 0.3693 0.1723 0.1738 0.1809 0.1957 0.2042 0.3222 0.3083 0.2973 0.2260 0.2781 0.2742 0.2655 0.2579 0.2489 0.2421 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.27301278 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403323.48705116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70934025 PAW double counting = 61666.95769449 -60045.45462715 entropy T*S EENTRO = -0.00157029 eigenvalues EBANDS = -2509.81270810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92454940 eV energy without entropy = -416.92297911 energy(sigma->0) = -416.92402597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6331 total energy-change (2. order) :-0.1382780E-03 (-0.3641860E-06) number of electron 674.0000010 magnetization 0.0091691 augmentation part 200.1941335 magnetization 0.0113243 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.161841 electrons x Angstroem Tr[quadrupol] -14410.852069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000766 eV added-field ion interaction -13.926472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70761E-03 rms(broyden)= 0.70686E-03 rms(prec ) = 0.74838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 10.0713 10.0713 4.6965 2.6180 1.8348 1.4301 1.4301 0.9412 0.9412 1.3562 1.3562 1.2424 1.0028 1.0028 0.7349 0.7349 0.6319 0.5953 0.5623 0.5623 0.4308 0.4308 0.3988 0.3878 0.3643 0.1743 0.1743 0.1806 0.3346 0.3206 0.1956 0.2052 0.2982 0.2821 0.2532 0.2532 0.2327 0.2634 0.2634 0.2426 0.2486 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.72506490 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403323.70478244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70977073 PAW double counting = 61667.11595214 -60045.61325243 entropy T*S EENTRO = -0.00157350 eigenvalues EBANDS = -2510.04722686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92468768 eV energy without entropy = -416.92311418 energy(sigma->0) = -416.92416318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4133 total energy-change (2. order) :-0.6238212E-04 (-0.1328773E-06) number of electron 674.0000010 magnetization 0.0035361 augmentation part 200.1940760 magnetization 0.0023476 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.161944 electrons x Angstroem Tr[quadrupol] -14410.903806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000767 eV added-field ion interaction -12.969010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83306E-03 rms(broyden)= 0.83244E-03 rms(prec ) = 0.88248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 10.3258 10.3258 4.8234 2.5751 1.8323 1.7759 1.4057 1.4057 0.9756 0.9756 1.3637 1.2934 1.0025 1.0025 0.7244 0.7244 0.4186 0.4186 0.5971 0.5971 0.6454 0.6043 0.5238 0.1380 0.3990 0.3881 0.3806 0.3732 0.1736 0.1803 0.1846 0.1956 0.2067 0.3207 0.2981 0.2883 0.2831 0.2659 0.2373 0.2583 0.2493 0.2483 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.68252619 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403323.83576899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70987132 PAW double counting = 61667.10403925 -60045.60087380 entropy T*S EENTRO = -0.00157815 eigenvalues EBANDS = -2510.87432566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92475006 eV energy without entropy = -416.92317192 energy(sigma->0) = -416.92422402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5743 total energy-change (2. order) :-0.6203564E-04 (-0.1262886E-06) number of electron 674.0000010 magnetization 0.0009351 augmentation part 200.1942227 magnetization 0.0003637 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.162236 electrons x Angstroem Tr[quadrupol] -14410.933983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000770 eV added-field ion interaction -12.508320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27932E-03 rms(broyden)= 0.27746E-03 rms(prec ) = 0.32948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 10.3477 10.3477 4.9786 2.5646 2.5646 1.8329 1.4016 1.4016 1.4456 1.0284 1.0284 1.2493 1.0361 1.0361 0.7198 0.7198 0.4288 0.4288 0.6102 0.6102 0.6608 0.6561 0.5865 0.4314 0.1431 0.3976 0.3888 0.3712 0.3493 0.1736 0.1799 0.1827 0.1956 0.2039 0.3208 0.2982 0.2835 0.2835 0.2364 0.2660 0.2586 0.2438 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.14321354 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403323.96852885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70966649 PAW double counting = 61666.87594761 -60045.37212691 entropy T*S EENTRO = -0.00157449 eigenvalues EBANDS = -2511.20276927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92481210 eV energy without entropy = -416.92323761 energy(sigma->0) = -416.92428727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4921 total energy-change (2. order) :-0.5464172E-04 (-0.1706808E-06) number of electron 674.0000010 magnetization 0.0044519 augmentation part 200.1943098 magnetization 0.0040409 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.160479 electrons x Angstroem Tr[quadrupol] -14411.330137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000753 eV added-field ion interaction -4.711901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17328E-02 rms(broyden)= 0.17324E-02 rms(prec ) = 0.25492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1768 10.2414 8.1639 4.4096 2.6394 2.4032 1.7584 1.4865 1.4865 1.1810 0.8660 0.8660 0.8253 0.8253 0.8410 0.5650 0.5650 0.6491 0.5658 0.5658 0.0323 0.5995 0.4702 0.4702 0.4117 0.3810 0.3810 0.1732 0.1846 0.1951 0.1951 0.2132 0.3222 0.3147 0.2994 0.2665 0.2695 0.2501 0.2501 0.2419 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93964912 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403324.11770290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70965588 PAW double counting = 61666.77341567 -60045.26926825 entropy T*S EENTRO = -0.00156988 eigenvalues EBANDS = -2518.85040616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92486674 eV energy without entropy = -416.92329687 energy(sigma->0) = -416.92434345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2795 total energy-change (2. order) : 0.2664310E-06 (-0.2182562E-07) number of electron 674.0000010 magnetization 0.0044519 augmentation part 200.1943098 magnetization 0.0040409 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.159715 electrons x Angstroem Tr[quadrupol] -14411.497966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000746 eV added-field ion interaction -1.353763 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29779453 Ewald energy TEWEN = 353398.94072646 -Hartree energ DENC = -403324.08817327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70965368 PAW double counting = 61666.81785715 -60045.31352257 entropy T*S EENTRO = -0.00157068 eigenvalues EBANDS = -2522.23826508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92486647 eV energy without entropy = -416.92329579 energy(sigma->0) = -416.92434291 -------------------------------------------------------------------------------------------------------- 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 -73.8399 2 -73.8312 3 -73.8322 4 -73.8405 5 -73.8407 6 -73.8413 7 -73.8373 8 -73.8464 9 -73.8491 10 -73.8297 11 -73.8409 12 -73.8288 13 -73.8446 14 -73.8375 15 -73.8437 16 -73.8343 17 -74.3527 18 -74.3655 19 -74.3512 20 -74.3534 21 -74.3499 22 -74.3642 23 -74.3513 24 -74.3719 25 -74.3566 26 -74.3528 27 -74.3563 28 -74.3523 29 -74.3626 30 -74.3590 31 -74.3597 32 -74.3656 33 -74.3862 34 -74.3544 35 -74.3781 36 -74.3599 37 -74.3503 38 -74.3425 39 -74.3532 40 -74.3538 41 -74.3609 42 -74.3561 43 -74.3608 44 -74.3559 45 -74.3415 46 -74.3546 47 -74.3785 48 -74.3440 49 -73.8659 50 -73.8200 51 -73.8701 52 -73.8343 53 -73.8983 54 -73.8119 55 -73.8493 56 -73.8398 57 -73.8367 58 -73.8379 59 -73.8373 60 -73.8407 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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) -37.72051 E6 (eV) : -19.9449 E8 (eV) : -17.7756 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388933.72418388359.26860************ -409.04607 -163.43074 54.33922 Hartree399191.99367398712.18656************ -272.20366 -164.02542 61.01910 E(xc) -2990.96084 -2991.22229 -3010.07373 -0.50708 -0.08956 -0.03212 Local ************************806295.57738 658.43550 322.31988 -118.03590 n-local 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0.001404 -0.008443 8.23098 1.56248 0.02623 0.001928 -0.001544 -0.005544 6.84656 3.96361 0.01934 0.001964 -0.001052 -0.014624 5.46003 1.56305 0.02518 0.000688 -0.001568 -0.006772 4.07337 3.96411 0.01513 -0.000151 -0.000274 -0.011585 12.38797 7.16096 2.31699 0.002577 -0.000356 -0.004965 11.00390 4.75755 2.31523 0.003180 0.000917 -0.014248 9.61867 7.16387 2.31294 0.005265 -0.003029 -0.014000 13.77420 4.76027 2.30747 0.004999 -0.001046 -0.006471 11.00372 9.56096 2.32300 0.003464 0.005020 -0.006614 4.07736 2.36204 2.31817 0.004932 0.003971 0.002612 8.23438 9.56579 2.31350 -0.002241 0.010475 -0.018077 12.39267 2.35884 2.32249 -0.002955 0.000424 -0.003337 8.23175 4.76023 2.31019 -0.001802 -0.002175 -0.017598 6.84380 7.16116 2.31275 -0.001273 -0.004866 -0.013670 5.45871 4.75938 2.30572 -0.005045 -0.002213 -0.017933 15.16023 7.15914 2.31614 -0.000231 -0.000749 -0.005763 9.61867 2.35637 2.32115 -0.002823 0.002576 -0.004017 13.77367 9.56061 2.32597 0.000866 0.000275 -0.003443 6.84611 2.35938 2.32067 -0.001268 -0.000081 -0.012162 16.54720 9.55535 2.33377 -0.002013 0.005132 -0.006574 5.46099 3.15258 4.57125 -0.006905 -0.009015 -0.026909 4.06909 5.55341 4.55362 -0.009478 0.000302 -0.012692 2.68452 3.15287 4.57415 -0.003861 -0.002390 -0.016118 12.38433 5.55115 4.56736 0.003124 0.002901 -0.011678 6.84653 0.75661 4.58588 -0.002884 -0.005763 -0.012490 11.00237 7.95761 4.57910 0.003792 0.000166 -0.011759 4.07298 0.75849 4.58095 0.003360 0.006862 -0.011879 13.77377 7.96190 4.57623 0.001650 0.003508 -0.006238 9.62230 5.55286 4.56227 0.007166 0.008878 -0.056453 8.23859 3.15186 4.56922 -0.004996 -0.011172 -0.045284 6.84513 5.55459 4.55317 -0.010195 0.013971 -0.046242 11.00537 3.14699 4.57729 0.020178 -0.014250 -0.043212 8.23116 7.97346 4.55802 -0.001947 0.030826 -0.055118 1.30034 0.75511 4.58492 -0.004991 0.007695 -0.007726 5.45949 7.95144 4.58809 -0.000534 0.005612 -0.016103 9.61814 0.75286 4.58956 0.002481 0.001899 -0.012028 6.84425 3.93822 6.83379 -0.025034 -0.012643 -0.095627 5.45632 1.54457 6.88350 -0.007245 -0.021618 -0.007498 4.05442 3.94004 6.83940 -0.024856 -0.007456 -0.013743 8.23120 1.54843 6.88638 0.003546 -0.007618 -0.024131 5.45467 6.35060 6.84300 -0.019207 0.017801 -0.009628 15.15401 8.75407 6.89075 -0.002988 0.004634 -0.010833 13.75392 6.35943 6.84143 -0.009664 -0.000281 -0.004519 12.38454 8.75607 6.88495 -0.004512 -0.001833 -0.010141 2.68031 1.54560 6.88310 -0.000002 -0.001228 -0.013564 12.37860 3.95024 6.87559 0.019066 0.001744 -0.008406 10.99877 1.54898 6.88980 0.008827 -0.007427 -0.014283 9.62763 3.94597 6.85859 0.028609 0.005358 -0.083909 9.61620 8.75710 6.87822 0.007974 0.019284 -0.014181 8.24582 6.38006 6.80514 0.039434 0.031056 -0.059193 6.84643 8.75659 6.88289 -0.004224 0.016270 -0.013845 11.00066 6.35382 6.87443 0.010505 0.006460 -0.009473 8.22775 4.02555 9.49044 -0.037297 0.300859 -0.908306 8.22547 5.46298 8.69463 -0.082455 -0.324262 0.261740 5.55724 4.87596 9.58331 -0.501894 0.214133 -0.154972 4.70472 6.18607 9.56930 -0.136536 -0.462194 -0.103296 7.71455 4.86746 9.34184 0.286574 0.275030 -0.191042 4.70911 5.26015 9.22614 0.661690 0.384286 0.543314 8.47575 3.23074 11.03217 0.901134 -0.787276 0.427419 6.40796 4.41622 11.51835 0.562649 0.309613 0.801471 7.87574 4.44653 11.54965 -1.700494 0.009545 0.368445 ----------------------------------------------------------------------------------- total drift: -0.000148 -0.000221 0.014071 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6453771799 eV energy without entropy= -454.6438064955 energy(sigma->0) = -454.64485362 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.792 9 0.376 0.215 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.366 0.273 7.197 7.836 31 0.366 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.194 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.367 0.274 7.199 7.840 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.198 7.838 45 0.366 0.274 7.203 7.842 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.368 0.215 7.218 7.802 50 0.375 0.213 7.205 7.793 51 0.367 0.213 7.210 7.790 52 0.375 0.214 7.203 7.793 53 0.364 0.216 7.209 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.213 7.807 61 0.376 0.216 7.201 7.793 62 0.386 0.230 7.222 7.838 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.144 0.682 0.367 2.193 66 1.136 0.660 0.325 2.120 67 1.136 0.616 0.335 2.087 68 1.162 0.609 0.340 2.111 69 0.150 0.637 0.000 0.787 70 0.148 0.636 0.000 0.784 71 0.154 0.628 0.000 0.782 72 0.154 0.624 0.000 0.778 73 0.523 0.692 0.106 1.322 -------------------------------------------------- tot 29.40 21.41 462.35 513.16 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): 6385.987 User time (sec): 4998.401 System time (sec): 1387.586 Elapsed time (sec): 6398.516 Maximum memory used (kb): 212676. Average memory used (kb): N/A Minor page faults: 455935 Major page faults: 10 Voluntary context switches: 3291