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 2024.10.16 13:55:28 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 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 2.80 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 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 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 22 2.80 24 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 2.77 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 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 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 2.79 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 2.80 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 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 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 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 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- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 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 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 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 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 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 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 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 0.157- 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 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.79 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 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 2.76 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 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 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 2.77 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 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 64 2.77 52 2.77 49 2.78 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.542 0.399 0.332- 69 1.23 71 1.26 66 1.83 73 1.89 66 0.464 0.568 0.303- 69 1.00 65 1.83 62 2.19 67 0.245 0.510 0.331- 70 0.98 68 1.56 68 0.100 0.645 0.330- 70 0.97 67 1.56 69 0.440 0.515 0.326- 66 1.00 65 1.23 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.342 0.370- 65 1.26 72 0.348 0.457 0.398- 73 0.471 0.473 0.391- 65 1.89 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 11.086898930 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412130 0.000000000 0.000000000 0.034420550 length of vectors 11.086898930 11.086898932 29.052412130 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660872520 0.662960250 0.000622900 0.411078080 0.913016900 0.000550350 0.410997940 0.663077420 0.000579940 0.160840460 0.913044080 0.000869100 0.910862250 0.412890430 0.000671740 0.911149150 0.162716350 0.001041670 0.661068100 0.412868520 0.000694230 0.161001010 0.163031540 0.000669870 0.910942540 0.912991150 0.001066420 0.910671860 0.663137080 0.000549900 0.660849210 0.912958020 0.000802010 0.160899490 0.663050810 0.000505010 0.661053930 0.162744220 0.000881450 0.411153090 0.412816280 0.000624240 0.411086820 0.162769260 0.000805020 0.160981030 0.412857710 0.000459660 0.744460530 0.745793750 0.079712390 0.744718550 0.495484840 0.079668960 0.494475920 0.746127240 0.079562200 0.994526300 0.495760550 0.079380450 0.494571900 0.995793740 0.079925410 0.244692950 0.245913100 0.079697850 0.244520870 0.996273340 0.079600230 0.994955300 0.245568150 0.079871790 0.494512950 0.495783290 0.079498920 0.244367650 0.745785840 0.079609370 0.244453960 0.495683100 0.079305820 0.994636510 0.745596810 0.079730300 0.744871850 0.245397300 0.079873660 0.744489580 0.995713830 0.080045430 0.494600810 0.245663860 0.079794850 0.994936030 0.995105740 0.080328130 0.328315900 0.328198980 0.157166640 0.077811420 0.578325930 0.156733780 0.077796790 0.328284290 0.157307770 0.827899680 0.578124080 0.157149270 0.578150910 0.078749180 0.157778860 0.578032990 0.828671820 0.157556250 0.327854370 0.078911710 0.157597210 0.827729710 0.829169560 0.157498640 0.578562680 0.578325280 0.157039890 0.579015000 0.328210070 0.157214810 0.327965370 0.578573890 0.156775750 0.828572070 0.327818190 0.157539760 0.327380650 0.830037350 0.156948860 0.077911740 0.078542970 0.157756210 0.078431540 0.827871530 0.158020120 0.828334090 0.078345250 0.157932200 0.412469180 0.409853220 0.235171200 0.411758580 0.160714660 0.236830210 0.160634710 0.409850730 0.235263670 0.661764840 0.161219490 0.237012620 0.161353280 0.660829070 0.235884220 0.910888100 0.911688500 0.237131550 0.909292190 0.662152940 0.235442830 0.661008520 0.911852500 0.236910200 0.161268520 0.160798650 0.236815730 0.910779210 0.411294570 0.236579140 0.911307320 0.161331680 0.237052620 0.662182230 0.411122440 0.236543340 0.411317470 0.911936970 0.236661560 0.412019700 0.663096220 0.234984710 0.161550580 0.911831490 0.236841380 0.661350650 0.661647340 0.236589530 0.542345100 0.398837850 0.332203880 0.463756900 0.567907990 0.303317140 0.245026970 0.509748150 0.330652120 0.100293630 0.645314430 0.330480770 0.439770900 0.514630170 0.325616010 0.151157200 0.551929820 0.317501870 0.595719820 0.342182900 0.370154690 0.347578570 0.457458650 0.398240970 0.470505880 0.472554450 0.390884170 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898930 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412130 0.000000000 0.000000000 0.034420550 length of vectors 11.086898930 11.086898932 29.052412130 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) 0.66087252 0.66296025 0.00062290 0.41107808 0.91301690 0.00055035 0.41099794 0.66307742 0.00057994 0.16084046 0.91304408 0.00086910 0.91086225 0.41289043 0.00067174 0.91114915 0.16271635 0.00104167 0.66106810 0.41286852 0.00069423 0.16100101 0.16303154 0.00066987 0.91094254 0.91299115 0.00106642 0.91067186 0.66313708 0.00054990 0.66084921 0.91295802 0.00080201 0.16089949 0.66305081 0.00050501 0.66105393 0.16274422 0.00088145 0.41115309 0.41281628 0.00062424 0.41108682 0.16276926 0.00080502 0.16098103 0.41285771 0.00045966 0.74446053 0.74579375 0.07971239 0.74471855 0.49548484 0.07966896 0.49447592 0.74612724 0.07956220 0.99452630 0.49576055 0.07938045 0.49457190 0.99579374 0.07992541 0.24469295 0.24591310 0.07969785 0.24452087 0.99627334 0.07960023 0.99495530 0.24556815 0.07987179 0.49451295 0.49578329 0.07949892 0.24436765 0.74578584 0.07960937 0.24445396 0.49568310 0.07930582 0.99463651 0.74559681 0.07973030 0.74487185 0.24539730 0.07987366 0.74448958 0.99571383 0.08004543 0.49460081 0.24566386 0.07979485 0.99493603 0.99510574 0.08032813 0.32831590 0.32819898 0.15716664 0.07781142 0.57832593 0.15673378 0.07779679 0.32828429 0.15730777 0.82789968 0.57812408 0.15714927 0.57815091 0.07874918 0.15777886 0.57803299 0.82867182 0.15755625 0.32785437 0.07891171 0.15759721 0.82772971 0.82916956 0.15749864 0.57856268 0.57832528 0.15703989 0.57901500 0.32821007 0.15721481 0.32796537 0.57857389 0.15677575 0.82857207 0.32781819 0.15753976 0.32738065 0.83003735 0.15694886 0.07791174 0.07854297 0.15775621 0.07843154 0.82787153 0.15802012 0.82833409 0.07834525 0.15793220 0.41246918 0.40985322 0.23517120 0.41175858 0.16071466 0.23683021 0.16063471 0.40985073 0.23526367 0.66176484 0.16121949 0.23701262 0.16135328 0.66082907 0.23588422 0.91088810 0.91168850 0.23713155 0.90929219 0.66215294 0.23544283 0.66100852 0.91185250 0.23691020 0.16126852 0.16079865 0.23681573 0.91077921 0.41129457 0.23657914 0.91130732 0.16133168 0.23705262 0.66218223 0.41112244 0.23654334 0.41131747 0.91193697 0.23666156 0.41201970 0.66309622 0.23498471 0.16155058 0.91183149 0.23684138 0.66135065 0.66164734 0.23658953 0.54234510 0.39883785 0.33220388 0.46375690 0.56790799 0.30331714 0.24502697 0.50974815 0.33065212 0.10029363 0.64531443 0.33048077 0.43977090 0.51463017 0.32561601 0.15115720 0.55192982 0.31750187 0.59571982 0.34218290 0.37015469 0.34757857 0.45745865 0.39824097 0.47050588 0.47255445 0.39088417 position of ions in cartesian coordinates (Angst): 11.00211324 6.36543693 0.01809675 9.61884385 8.76636494 0.01598900 8.23242855 6.36656194 0.01684866 6.84463532 8.76662591 0.02524945 12.38747479 3.96438246 0.01951567 11.00382834 1.56232695 0.03026303 9.61791084 3.96417209 0.02016906 2.68875897 1.56535325 0.01946134 15.16064785 8.76611770 0.03098207 13.77259353 6.36713477 0.01597592 12.38770472 8.76579960 0.02330033 5.45946481 6.36630644 0.01467176 8.23120241 1.56259454 0.02560825 6.84683879 3.96367051 0.01813568 5.45998113 1.56283496 0.02338777 4.07343611 3.96406830 0.01335423 12.38802835 7.16076579 2.31583721 11.00331429 4.75741569 2.31457546 9.61832293 7.16396780 2.31147382 13.77443595 4.76006293 2.30619355 11.00340059 9.56114977 2.32202595 4.07609276 2.36114356 2.31541478 8.23376873 9.56575467 2.31257869 12.39226339 2.35783151 2.32046816 8.23096453 4.76028127 2.30963539 6.84350529 7.16068984 2.31284423 5.45803039 4.75931929 2.30402537 15.16061243 7.15887486 2.31635753 9.61866636 2.35619109 2.32052249 13.77376967 9.56038251 2.32551282 6.84541430 2.35875048 2.31823287 16.54707324 9.55454391 2.33372594 5.45935954 3.15121443 4.56607000 4.06860771 5.55281743 4.55349437 2.68235240 3.15203354 4.57017017 12.38364149 5.55087936 4.56556536 6.84644278 0.75611311 4.58385647 11.00229340 7.95652259 4.57738911 4.07233131 0.75767365 4.57857910 13.77341490 7.96130165 4.57571540 9.62038272 5.55281119 4.56238761 8.23889660 3.15132091 4.56746945 6.84341383 5.55519822 4.55471370 11.00353825 3.14755826 4.57691003 8.23090599 7.96963377 4.55974296 1.29919854 0.75413318 4.58319843 5.45882625 7.94883857 4.59086565 9.61795924 0.75223476 4.58831136 6.84500458 3.93522058 6.83229062 5.45603930 1.54310765 6.88048887 4.05292746 3.93519667 6.83497710 8.23063193 1.54795479 6.88578832 5.45217983 6.34497432 6.85300557 15.15282311 8.75361025 6.88924352 13.75184173 6.35768551 6.84018213 12.38334258 8.75518491 6.88281277 2.67934692 1.54391408 6.88006819 12.37770757 3.94905976 6.87319468 10.99790611 1.54903199 6.88695041 9.62058378 3.94740704 6.87215460 9.61551140 8.75599595 6.87558918 8.24386092 6.36674245 6.82687264 6.84578641 8.75498318 6.88081338 11.00013617 6.35283097 6.87349653 8.22386263 3.82945611 9.65132403 8.28979492 5.45278920 8.81209456 5.54235218 4.89436538 9.60624166 4.68921304 6.19600994 9.60126353 7.72852168 4.94124027 9.45993052 4.73545947 5.29937422 9.22419518 8.50155893 3.28548155 10.75388661 6.38946722 4.39230585 11.56986079 7.83603268 4.53724872 11.35612800 -------------------------------------------------------------------------------------------------------- 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 4617 (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) : 0.4227346E+04 (-0.2538489E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.653910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006162 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847539 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -404194.79592975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94631464 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00202178 eigenvalues EBANDS = 2475.48159017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.34618357 eV energy without entropy = 4227.34416179 energy(sigma->0) = 4227.34550964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330392E+04 (-0.3927699E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.653910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006162 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847539 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -404194.79592975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94631464 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00200097 eigenvalues EBANDS = -1854.90994483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.04537224 eV energy without entropy = -103.04737321 energy(sigma->0) = -103.04603923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3226009E+03 (-0.3020639E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.653910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006162 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847539 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -404194.79592975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94631464 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00038870 eigenvalues EBANDS = -2177.50927463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.64631431 eV energy without entropy = -425.64670301 energy(sigma->0) = -425.64644388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8579324E+01 (-0.8440213E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.653910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006162 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847539 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -404194.79592975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94631464 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01249246 eigenvalues EBANDS = -2186.10070258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.22563850 eV energy without entropy = -434.23813097 energy(sigma->0) = -434.22980266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.2988402E+00 (-0.2980398E+00) number of electron 674.0000010 magnetization 69.8692644 augmentation part 188.3117990 magnetization 53.6653924 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14401.653910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98745E+01 rms(broyden)= 0.98741E+01 rms(prec ) = 0.99501E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847539 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -404194.79592975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94631464 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01247895 eigenvalues EBANDS = -2186.39952924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52447867 eV energy without entropy = -434.53695762 energy(sigma->0) = -434.52863832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.4792405E+02 (-0.1114564E+02) number of electron 674.0000010 magnetization 67.2139162 augmentation part 199.3001881 magnetization 50.0266415 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.792873 electrons x Angstroem Tr[quadrupol] -14388.765220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018391 eV added-field ion interaction 6.803192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72403E+01 rms(broyden)= 0.72399E+01 rms(prec ) = 0.77764E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.43711430 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403363.70090491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.88216815 PAW double counting = 51993.07017150 -50284.92576001 entropy T*S EENTRO = 0.01296933 eigenvalues EBANDS = -2891.57797946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.60043346 eV energy without entropy = -386.61340279 energy(sigma->0) = -386.60475657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.4095577E+03 (-0.4312620E+02) number of electron 674.0000009 magnetization 65.7649218 augmentation part 181.5998555 magnetization 46.3551481 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.311090 electrons x Angstroem Tr[quadrupol] -14394.328381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.165231 eV added-field ion interaction -317.770763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15868E+02 rms(broyden)= 0.15867E+02 rms(prec ) = 0.20844E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5822 1.0405 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1034.71631893 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -404116.97391329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.62611009 PAW double counting = 55775.34527554 -54099.91678504 entropy T*S EENTRO = -0.01497112 eigenvalues EBANDS = -2181.14198661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -796.15816386 eV energy without entropy = -796.14319274 energy(sigma->0) = -796.15317349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9934 total energy-change (2. order) : 0.3027935E+03 (-0.9838480E+01) number of electron 674.0000010 magnetization 62.8955380 augmentation part 195.5782845 magnetization 51.5077036 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.623422 electrons x Angstroem Tr[quadrupol] -14402.958060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.077102 eV added-field ion interaction 72.053837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90686E+01 rms(broyden)= 0.90683E+01 rms(prec ) = 0.10108E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6128 1.3602 0.3166 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.62904804 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403912.95955027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30035375 PAW double counting = 57722.78185564 -56070.85891396 entropy T*S EENTRO = -0.00660640 eigenvalues EBANDS = -2449.45267673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.36470231 eV energy without entropy = -493.35809590 energy(sigma->0) = -493.36250017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.4763340E+02 (-0.6545664E+01) number of electron 674.0000010 magnetization 60.7347745 augmentation part 198.9499569 magnetization 49.5284399 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.135070 electrons x Angstroem Tr[quadrupol] -14382.287894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037692 eV added-field ion interaction -40.218988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69148E+01 rms(broyden)= 0.69146E+01 rms(prec ) = 0.95726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6835 1.6324 0.6252 0.3591 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.39563354 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403312.16604129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94560544 PAW double counting = 60410.70547823 -58788.15539043 entropy T*S EENTRO = -0.00846930 eigenvalues EBANDS = -2865.64990266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73129883 eV energy without entropy = -445.72282954 energy(sigma->0) = -445.72847573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.7445096E+02 (-0.3352158E+01) number of electron 674.0000010 magnetization 58.6531762 augmentation part 199.5224552 magnetization 42.5773005 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.597736 electrons x Angstroem Tr[quadrupol] -14415.512310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074682 eV added-field ion interaction -42.311538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23038E+01 rms(broyden)= 0.23034E+01 rms(prec ) = 0.27495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 1.7811 0.6346 0.6346 0.3193 0.1182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.26609400 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -404039.46639196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48947964 PAW double counting = 60559.38954614 -58931.46502927 entropy T*S EENTRO = -0.02322670 eigenvalues EBANDS = -2069.67260264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.28034315 eV energy without entropy = -371.25711645 energy(sigma->0) = -371.27260091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) :-0.1738105E+01 (-0.1839031E+01) number of electron 674.0000010 magnetization 57.1957592 augmentation part 201.0946046 magnetization 41.1705310 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.703343 electrons x Angstroem Tr[quadrupol] -14410.323747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014472 eV added-field ion interaction -29.118595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29540E+01 rms(broyden)= 0.29535E+01 rms(prec ) = 0.32506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6760 2.0314 0.6440 0.4897 0.4897 0.1184 0.2828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.51924583 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403868.96206880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83338103 PAW double counting = 61130.35707750 -59506.90101114 entropy T*S EENTRO = -0.00623694 eigenvalues EBANDS = -2250.06062368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.01844856 eV energy without entropy = -373.01221162 energy(sigma->0) = -373.01636958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10111 total energy-change (2. order) : 0.3278105E+00 (-0.4771746E+00) number of electron 674.0000010 magnetization 55.4569093 augmentation part 201.2484817 magnetization 37.7234806 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.103727 electrons x Angstroem Tr[quadrupol] -14411.013485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -3.675354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25154E+01 rms(broyden)= 0.25153E+01 rms(prec ) = 0.32364E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6684 2.1819 0.7295 0.5291 0.5291 0.1183 0.2955 0.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97664408 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403873.01063786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72945583 PAW double counting = 61617.32592346 -59997.85554940 entropy T*S EENTRO = -0.00354565 eigenvalues EBANDS = -2267.05471616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.69063807 eV energy without entropy = -372.68709242 energy(sigma->0) = -372.68945618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.1624320E+01 (-0.3215939E+00) number of electron 674.0000010 magnetization 53.9172497 augmentation part 200.8296232 magnetization 38.1960458 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.003772 electrons x Angstroem Tr[quadrupol] -14407.598840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.156141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14853E+01 rms(broyden)= 0.14852E+01 rms(prec ) = 0.15859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 2.1460 0.6184 0.6184 0.6492 0.6492 0.1183 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80845416 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403839.85486002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95271844 PAW double counting = 62130.57725591 -60515.65474907 entropy T*S EENTRO = -0.00935004 eigenvalues EBANDS = -2297.33621488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.31495786 eV energy without entropy = -374.30560782 energy(sigma->0) = -374.31184118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) :-0.4869588E+01 (-0.1568964E+00) number of electron 674.0000010 magnetization 52.6914600 augmentation part 200.6484740 magnetization 37.1661660 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.023886 electrons x Angstroem Tr[quadrupol] -14404.738092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.561290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15790E+01 rms(broyden)= 0.15790E+01 rms(prec ) = 0.18432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 2.0590 0.8878 0.8878 0.5177 0.5177 0.1183 0.2939 0.2939 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09100608 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403799.15968149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01406975 PAW double counting = 62078.12686956 -60461.52044073 entropy T*S EENTRO = -0.00726500 eigenvalues EBANDS = -2340.93089197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.18454618 eV energy without entropy = -379.17728118 energy(sigma->0) = -379.18212451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.2109938E+01 (-0.8378242E-01) number of electron 674.0000010 magnetization 50.4125732 augmentation part 200.5585480 magnetization 34.6871959 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.044877 electrons x Angstroem Tr[quadrupol] -14403.913645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -1.054551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14013E+01 rms(broyden)= 0.14012E+01 rms(prec ) = 0.17212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 1.9920 1.1239 1.1239 0.4760 0.4760 0.5144 0.1183 0.3218 0.3218 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59770287 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403790.58556199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.86652558 PAW double counting = 61932.08286402 -60312.88889352 entropy T*S EENTRO = -0.01022059 eigenvalues EBANDS = -2352.55868832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.29448430 eV energy without entropy = -381.28426371 energy(sigma->0) = -381.29107744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.5823505E+01 (-0.1709542E+00) number of electron 674.0000010 magnetization 47.5367307 augmentation part 200.3307183 magnetization 32.2817920 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.059790 electrons x Angstroem Tr[quadrupol] -14403.159331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 1.404985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13841E+01 rms(broyden)= 0.13840E+01 rms(prec ) = 0.16844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6905 1.8820 1.5444 1.2228 0.6796 0.5169 0.5169 0.1183 0.3435 0.2825 0.2825 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05719344 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403791.07280294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15220000 PAW double counting = 61892.54952565 -60271.53700511 entropy T*S EENTRO = -0.01223056 eigenvalues EBANDS = -2358.45665745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.11798933 eV energy without entropy = -387.10575877 energy(sigma->0) = -387.11391248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11202 total energy-change (2. order) :-0.3934808E+01 (-0.1612576E+00) number of electron 674.0000010 magnetization 45.4763088 augmentation part 200.1495573 magnetization 30.5254089 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.235096 electrons x Angstroem Tr[quadrupol] -14402.859940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001617 eV added-field ion interaction 11.837342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89631E+00 rms(broyden)= 0.89629E+00 rms(prec ) = 0.10621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 2.0579 2.0579 1.0741 0.7126 0.5388 0.5388 0.4691 0.1183 0.3008 0.3008 0.2922 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.48803853 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403792.42921152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.02191422 PAW double counting = 61897.46683829 -60275.48585677 entropy T*S EENTRO = -0.01120617 eigenvalues EBANDS = -2369.30510178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.05279757 eV energy without entropy = -391.04159140 energy(sigma->0) = -391.04906218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.3055726E+01 (-0.6835656E-01) number of electron 674.0000010 magnetization 43.9900244 augmentation part 200.1722530 magnetization 29.9096406 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.337720 electrons x Angstroem Tr[quadrupol] -14402.246758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003337 eV added-field ion interaction 19.019873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73173E+00 rms(broyden)= 0.73171E+00 rms(prec ) = 0.80761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6968 2.0809 2.0809 0.9880 0.8043 0.5564 0.5564 0.4009 0.4009 0.1183 0.3161 0.3161 0.2413 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.66884915 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403773.96438873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.57290834 PAW double counting = 61851.38514463 -60229.05947369 entropy T*S EENTRO = -0.00862685 eigenvalues EBANDS = -2395.90472436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.10852387 eV energy without entropy = -394.09989702 energy(sigma->0) = -394.10564825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) :-0.1745483E+01 (-0.2149794E-01) number of electron 674.0000010 magnetization 41.3147996 augmentation part 200.2467804 magnetization 27.7896628 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.396352 electrons x Angstroem Tr[quadrupol] -14401.528424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004596 eV added-field ion interaction 23.504496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66903E+00 rms(broyden)= 0.66903E+00 rms(prec ) = 0.73472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7199 2.3724 1.8139 0.9602 0.9602 0.7080 0.7080 0.5209 0.5209 0.1183 0.3419 0.2945 0.2945 0.2675 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.15221367 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403754.02882668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.14234672 PAW double counting = 61832.99532403 -60210.81136071 entropy T*S EENTRO = -0.01234091 eigenvalues EBANDS = -2420.49315067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.85400692 eV energy without entropy = -395.84166601 energy(sigma->0) = -395.84989328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11460 total energy-change (2. order) :-0.2439875E+01 (-0.5141648E-01) number of electron 674.0000010 magnetization 38.0586990 augmentation part 200.3301292 magnetization 25.6222661 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.459082 electrons x Angstroem Tr[quadrupol] -14400.822390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006166 eV added-field ion interaction 29.963954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68919E+00 rms(broyden)= 0.68918E+00 rms(prec ) = 0.75440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 2.5774 1.7586 1.2493 1.2493 0.6990 0.6990 0.5246 0.5246 0.1183 0.3792 0.2987 0.2987 0.2848 0.2423 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.61010130 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403731.73515891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.40614026 PAW double counting = 61799.46890180 -60177.28523656 entropy T*S EENTRO = -0.01081578 eigenvalues EBANDS = -2449.94960173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.29388198 eV energy without entropy = -398.28306620 energy(sigma->0) = -398.29027672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11908 total energy-change (2. order) :-0.2539344E+01 (-0.6209168E-01) number of electron 674.0000010 magnetization 33.0284832 augmentation part 200.3599156 magnetization 21.7048232 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.537385 electrons x Angstroem Tr[quadrupol] -14399.999153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008448 eV added-field ion interaction 31.868030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57574E+00 rms(broyden)= 0.57574E+00 rms(prec ) = 0.61171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 3.0307 2.1087 1.4796 1.4796 0.7351 0.7351 0.5344 0.5344 0.5864 0.1183 0.3461 0.3026 0.3026 0.2609 0.1962 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.51189466 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403713.53670152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.55585298 PAW double counting = 61742.83661500 -60120.31880506 entropy T*S EENTRO = -0.01186921 eigenvalues EBANDS = -2471.07200073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.83322624 eV energy without entropy = -400.82135703 energy(sigma->0) = -400.82926983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13021 total energy-change (2. order) :-0.4516364E+01 (-0.1382320E+00) number of electron 674.0000010 magnetization 27.5978274 augmentation part 200.2536322 magnetization 17.9821424 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.572467 electrons x Angstroem Tr[quadrupol] -14399.360815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009587 eV added-field ion interaction 23.700325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46286E+00 rms(broyden)= 0.46285E+00 rms(prec ) = 0.47094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8760 4.0720 2.2633 1.6021 1.6021 0.7813 0.7813 0.5347 0.5347 0.5479 0.4749 0.1183 0.3025 0.3025 0.3187 0.2625 0.1976 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.34305082 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403705.10447067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.13022705 PAW double counting = 61597.66127773 -59973.88474952 entropy T*S EENTRO = -0.01371793 eigenvalues EBANDS = -2473.68299536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.34959023 eV energy without entropy = -405.33587230 energy(sigma->0) = -405.34501759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12916 total energy-change (2. order) :-0.3971784E+01 (-0.1345269E+00) number of electron 674.0000010 magnetization 24.1267805 augmentation part 200.0989693 magnetization 16.5682707 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.508153 electrons x Angstroem Tr[quadrupol] -14399.602580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007554 eV added-field ion interaction 18.005419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44338E+00 rms(broyden)= 0.44337E+00 rms(prec ) = 0.45674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8927 4.5878 2.4141 1.6607 1.6607 0.8166 0.8166 0.5339 0.5339 0.5404 0.5404 0.1183 0.3030 0.3030 0.3073 0.2892 0.2518 0.1973 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.65017825 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403705.40212100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98076779 PAW double counting = 61455.54647738 -59830.80944492 entropy T*S EENTRO = -0.02275740 eigenvalues EBANDS = -2469.46626155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32137383 eV energy without entropy = -409.29861643 energy(sigma->0) = -409.31378803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.1666017E+01 (-0.5076043E-01) number of electron 674.0000010 magnetization 23.4146734 augmentation part 200.0286762 magnetization 17.5589726 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.401442 electrons x Angstroem Tr[quadrupol] -14400.322339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004715 eV added-field ion interaction 14.224308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48101E+00 rms(broyden)= 0.48100E+00 rms(prec ) = 0.49308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 4.5552 2.3547 1.6439 1.6439 0.8108 0.8108 0.5341 0.5341 0.5507 0.5507 0.1183 0.3030 0.3030 0.3166 0.2860 0.2549 0.1973 0.1939 0.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87190696 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403712.02316200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62007768 PAW double counting = 61379.43186326 -59754.47294023 entropy T*S EENTRO = -0.03103128 eigenvalues EBANDS = -2459.58589330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98739127 eV energy without entropy = -410.95635999 energy(sigma->0) = -410.97704751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) :-0.3625941E+00 (-0.3567061E-02) number of electron 674.0000010 magnetization 25.0103620 augmentation part 200.0190311 magnetization 19.5238014 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.410862 electrons x Angstroem Tr[quadrupol] -14401.273622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004938 eV added-field ion interaction 30.494222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48056E+00 rms(broyden)= 0.48056E+00 rms(prec ) = 0.49831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 4.6970 2.2232 1.5915 1.5915 0.9885 0.8094 0.8094 0.5340 0.5340 0.5908 0.5908 0.1183 0.3042 0.3042 0.3222 0.3222 0.2601 0.1964 0.1987 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.14159662 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403714.70031342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30337990 PAW double counting = 61364.81176352 -59739.82781422 entropy T*S EENTRO = -0.03128842 eigenvalues EBANDS = -2473.24909698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34998537 eV energy without entropy = -411.31869695 energy(sigma->0) = -411.33955590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) : 0.4398585E+00 (-0.5769067E-02) number of electron 674.0000010 magnetization 28.1985939 augmentation part 200.0586414 magnetization 21.7523210 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.475248 electrons x Angstroem Tr[quadrupol] -14400.329532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006608 eV added-field ion interaction 25.347267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48792E+00 rms(broyden)= 0.48792E+00 rms(prec ) = 0.52083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 4.9046 2.2799 2.1962 1.5487 1.5487 0.8426 0.8426 0.5336 0.5336 0.6300 0.6300 0.1183 0.3831 0.3477 0.3013 0.3013 0.2700 0.2615 0.1977 0.1931 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.99297253 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403706.12650977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73302967 PAW double counting = 61397.04035174 -59772.13468141 entropy T*S EENTRO = -0.02860138 eigenvalues EBANDS = -2476.58847592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91012690 eV energy without entropy = -410.88152552 energy(sigma->0) = -410.90059310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12330 total energy-change (2. order) : 0.5585023E+00 (-0.1667850E-01) number of electron 674.0000010 magnetization 32.6666275 augmentation part 200.1279963 magnetization 24.4030264 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.627355 electrons x Angstroem Tr[quadrupol] -14399.012306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011514 eV added-field ion interaction 25.972676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55162E+00 rms(broyden)= 0.55161E+00 rms(prec ) = 0.65721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 5.1143 4.2538 2.3276 1.5732 1.5732 0.9137 0.9137 0.5340 0.5340 0.6587 0.6587 0.5054 0.1183 0.3818 0.3049 0.3049 0.3138 0.2633 0.2497 0.1973 0.1938 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.61347463 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403686.27500074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50617266 PAW double counting = 61443.76140862 -59818.98302137 entropy T*S EENTRO = -0.01357409 eigenvalues EBANDS = -2497.16287197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35162463 eV energy without entropy = -410.33805054 energy(sigma->0) = -410.34709994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12287 total energy-change (2. order) : 0.2952740E+00 (-0.1540290E-01) number of electron 674.0000010 magnetization 34.3516066 augmentation part 200.1649002 magnetization 24.5084757 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.728408 electrons x Angstroem Tr[quadrupol] -14397.675020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015522 eV added-field ion interaction 30.156309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64784E+00 rms(broyden)= 0.64783E+00 rms(prec ) = 0.75742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 5.0513 4.8806 2.3396 1.5736 1.5736 0.9217 0.9217 0.5341 0.5341 0.6522 0.6522 0.4813 0.4034 0.1183 0.3052 0.3052 0.3124 0.2641 0.2514 0.1973 0.1941 0.1683 0.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.79310037 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403660.44492211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18913541 PAW double counting = 61463.94392448 -59839.19185826 entropy T*S EENTRO = -0.01323088 eigenvalues EBANDS = -2527.53428729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05635065 eV energy without entropy = -410.04311977 energy(sigma->0) = -410.05194035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.2243659E+00 (-0.2392305E-02) number of electron 674.0000010 magnetization 24.6544557 augmentation part 200.1811413 magnetization 14.4176570 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.784413 electrons x Angstroem Tr[quadrupol] -14397.066540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018001 eV added-field ion interaction 32.474921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70199E+00 rms(broyden)= 0.70199E+00 rms(prec ) = 0.81250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 6.6694 2.3672 1.5976 1.5976 1.6364 1.6364 0.9008 0.9008 0.5341 0.5341 0.6754 0.6754 0.5491 0.4802 0.1183 0.3042 0.3042 0.3241 0.3241 0.2621 0.2448 0.1973 0.1933 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.10923327 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403650.26527475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53325938 PAW double counting = 61478.42270622 -59853.67111468 entropy T*S EENTRO = -0.01109930 eigenvalues EBANDS = -2540.15148250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83198470 eV energy without entropy = -409.82088540 energy(sigma->0) = -409.82828494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15166 total energy-change (2. order) :-0.9220196E+00 (-0.8152597E-01) number of electron 674.0000010 magnetization 17.4576425 augmentation part 200.1168325 magnetization 10.3748291 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.427362 electrons x Angstroem Tr[quadrupol] -14401.265754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005343 eV added-field ion interaction 32.993957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56627E+00 rms(broyden)= 0.56624E+00 rms(prec ) = 0.63614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1357 10.5163 2.3280 1.8862 1.8862 1.7236 1.7236 0.9893 0.9893 0.6798 0.6798 0.5341 0.5341 0.5859 0.5859 0.1183 0.3515 0.3314 0.3035 0.3035 0.2797 0.2611 0.2406 0.1973 0.1934 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.64092733 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403702.40316690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22841469 PAW double counting = 61361.63239737 -59736.93136029 entropy T*S EENTRO = -0.01915889 eigenvalues EBANDS = -2488.10384524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75400429 eV energy without entropy = -410.73484541 energy(sigma->0) = -410.74761800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15100 total energy-change (2. order) :-0.8692290E+00 (-0.5887420E-01) number of electron 674.0000010 magnetization 10.2032395 augmentation part 200.0375785 magnetization 6.3899238 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.096433 electrons x Angstroem Tr[quadrupol] -14403.308101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction 3.704639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66822E+00 rms(broyden)= 0.66820E+00 rms(prec ) = 0.70509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 13.7216 2.2704 1.9009 1.9009 1.7869 1.7869 1.0443 1.0443 0.6889 0.6889 0.5341 0.5341 0.5849 0.5849 0.1183 0.3615 0.3422 0.3033 0.3033 0.3059 0.2618 0.2444 0.1973 0.1936 0.1700 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35668003 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403740.11876835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30269368 PAW double counting = 61298.84925212 -59674.52230587 entropy T*S EENTRO = -0.02119585 eigenvalues EBANDS = -2420.67137666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62323327 eV energy without entropy = -411.60203742 energy(sigma->0) = -411.61616798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14442 total energy-change (2. order) :-0.1170937E+01 (-0.3547519E-01) number of electron 674.0000010 magnetization 4.8046817 augmentation part 199.9869212 magnetization 3.3857014 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.168316 electrons x Angstroem Tr[quadrupol] -14406.385188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000829 eV added-field ion interaction -3.955171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52938E+00 rms(broyden)= 0.52936E+00 rms(prec ) = 0.56116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 16.3362 2.1959 1.8978 1.8978 1.7716 1.7716 1.0572 1.0572 0.6957 0.6957 0.5339 0.5339 0.5788 0.5788 0.5023 0.1183 0.3762 0.3046 0.3046 0.3220 0.2792 0.2616 0.2414 0.1973 0.1933 0.1708 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69631289 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403782.84927240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06832119 PAW double counting = 61256.04732371 -59632.21360719 entropy T*S EENTRO = 0.00711940 eigenvalues EBANDS = -2369.75215594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.79417070 eV energy without entropy = -412.80129010 energy(sigma->0) = -412.79654383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12626 total energy-change (2. order) :-0.8080617E+00 (-0.1274510E-01) number of electron 674.0000010 magnetization 3.8277284 augmentation part 199.9850499 magnetization 3.0386046 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.312767 electrons x Angstroem Tr[quadrupol] -14408.678024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002862 eV added-field ion interaction -17.614519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41238E+00 rms(broyden)= 0.41237E+00 rms(prec ) = 0.48751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 16.6444 2.1675 1.9283 1.9283 1.7352 1.7352 1.0343 1.0343 0.6829 0.6829 0.5338 0.5338 0.6290 0.5540 0.1183 0.4150 0.3991 0.3174 0.3062 0.3062 0.2768 0.2768 0.2617 0.2443 0.1973 0.1935 0.1701 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.03493190 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403816.07955526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26824569 PAW double counting = 61234.73969204 -59611.34255729 entropy T*S EENTRO = 0.00840457 eigenvalues EBANDS = -2322.43318165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60223237 eV energy without entropy = -413.61063693 energy(sigma->0) = -413.60503389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.1131884E+00 (-0.1048618E-02) number of electron 674.0000010 magnetization 4.0194298 augmentation part 199.9936008 magnetization 3.4234334 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.318745 electrons x Angstroem Tr[quadrupol] -14408.606395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002972 eV added-field ion interaction -22.706275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37719E+00 rms(broyden)= 0.37719E+00 rms(prec ) = 0.44406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 16.8774 2.1369 1.9711 1.9711 1.8237 1.8237 0.9655 0.9655 0.7976 0.7976 0.5342 0.5342 0.6739 0.6209 0.6209 0.5747 0.1183 0.4052 0.3039 0.3039 0.3433 0.3221 0.2763 0.2620 0.2413 0.1973 0.1934 0.1699 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.94306633 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403817.60460963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11437176 PAW double counting = 61235.80220292 -59612.55856253 entropy T*S EENTRO = 0.00442470 eigenvalues EBANDS = -2315.61810200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71542081 eV energy without entropy = -413.71984551 energy(sigma->0) = -413.71689571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) :-0.2802254E+00 (-0.1015011E-02) number of electron 674.0000010 magnetization 4.3869179 augmentation part 200.0146745 magnetization 3.7598933 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.307358 electrons x Angstroem Tr[quadrupol] -14408.024324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002764 eV added-field ion interaction -24.646206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32033E+00 rms(broyden)= 0.32032E+00 rms(prec ) = 0.35527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 18.7561 2.2641 2.2641 2.0470 1.8767 1.8767 1.0832 1.0832 1.0142 1.0142 0.5341 0.5341 0.6543 0.6543 0.5471 0.5471 0.5425 0.1183 0.3626 0.3040 0.3040 0.3256 0.2869 0.2614 0.2420 0.2248 0.1973 0.1934 0.1697 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.00334339 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403806.00749245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76196443 PAW double counting = 61251.41461331 -59628.35669412 entropy T*S EENTRO = 0.00419882 eigenvalues EBANDS = -2325.01736719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99564617 eV energy without entropy = -413.99984499 energy(sigma->0) = -413.99704578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12499 total energy-change (2. order) :-0.7149453E+00 (-0.4094994E-02) number of electron 674.0000010 magnetization 3.8903557 augmentation part 200.0619376 magnetization 3.2029220 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.319398 electrons x Angstroem Tr[quadrupol] -14407.239151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002984 eV added-field ion interaction -26.564643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28732E+00 rms(broyden)= 0.28731E+00 rms(prec ) = 0.31037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 20.1215 2.1603 2.1603 2.0792 2.0792 1.7835 1.1136 1.1136 1.0707 1.0707 0.5341 0.5341 0.6693 0.6693 0.5774 0.5263 0.5263 0.1183 0.3772 0.3038 0.3038 0.3160 0.3160 0.2816 0.2620 0.2419 0.1973 0.1934 0.1891 0.1698 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.08468570 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403781.42062734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91003925 PAW double counting = 61293.73229813 -59671.23606079 entropy T*S EENTRO = 0.00430456 eigenvalues EBANDS = -2346.98701862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71059147 eV energy without entropy = -414.71489603 energy(sigma->0) = -414.71202632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10955 total energy-change (2. order) :-0.1525401E+00 (-0.1292179E-02) number of electron 674.0000010 magnetization 3.0032022 augmentation part 200.0766004 magnetization 2.4205610 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.340608 electrons x Angstroem Tr[quadrupol] -14407.465024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003394 eV added-field ion interaction -28.328746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23430E+00 rms(broyden)= 0.23430E+00 rms(prec ) = 0.25390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 21.1894 2.3368 2.3368 1.9711 1.9711 1.4377 1.1446 1.1446 1.1660 1.1660 0.7014 0.7014 0.5340 0.5340 0.5711 0.5711 0.5339 0.5339 0.1183 0.3609 0.3345 0.3035 0.3035 0.2936 0.2616 0.2507 0.2404 0.1973 0.1934 0.1663 0.1703 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.32017299 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403778.43015310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64332498 PAW double counting = 61313.26356361 -59691.13200618 entropy T*S EENTRO = 0.00279642 eigenvalues EBANDS = -2347.73261794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86313158 eV energy without entropy = -414.86592800 energy(sigma->0) = -414.86406372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10899 total energy-change (2. order) :-0.1086400E+00 (-0.1366274E-02) number of electron 674.0000010 magnetization 2.3314475 augmentation part 200.0913469 magnetization 1.9350165 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.359187 electrons x Angstroem Tr[quadrupol] -14407.955211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003774 eV added-field ion interaction -28.802291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17672E+00 rms(broyden)= 0.17672E+00 rms(prec ) = 0.19576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 22.1108 2.4663 2.4663 1.7028 1.7028 1.3706 1.3706 1.4298 1.0912 1.0912 0.7990 0.7990 0.5341 0.5341 0.6344 0.6344 0.5646 0.5646 0.1183 0.4023 0.3608 0.3038 0.3038 0.3256 0.2882 0.2621 0.2443 0.2391 0.1973 0.1934 0.1699 0.1663 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.84624740 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403779.25070914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39850830 PAW double counting = 61328.52821493 -59706.76240177 entropy T*S EENTRO = 0.00139249 eigenvalues EBANDS = -2345.93481141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97177157 eV energy without entropy = -414.97316405 energy(sigma->0) = -414.97223573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.2549352E+00 (-0.9646577E-03) number of electron 674.0000010 magnetization 1.9161408 augmentation part 200.1123099 magnetization 1.6523023 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.364621 electrons x Angstroem Tr[quadrupol] -14407.879129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003889 eV added-field ion interaction -28.150128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12781E+00 rms(broyden)= 0.12781E+00 rms(prec ) = 0.13667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 22.6184 2.4851 2.4851 1.6588 1.6588 1.6594 1.4819 1.4819 0.9591 0.9591 0.8974 0.8974 0.5341 0.5341 0.6484 0.6484 0.5682 0.5682 0.4352 0.1183 0.3606 0.3041 0.3041 0.3249 0.2961 0.2961 0.2612 0.2429 0.2363 0.1973 0.1934 0.1699 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.49829594 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403769.41386014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02481509 PAW double counting = 61337.34544919 -59715.78248862 entropy T*S EENTRO = -0.00025492 eigenvalues EBANDS = -2356.10045096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22670679 eV energy without entropy = -415.22645186 energy(sigma->0) = -415.22662181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) :-0.1837036E+00 (-0.3879733E-03) number of electron 674.0000010 magnetization 1.7394838 augmentation part 200.1236714 magnetization 1.5585950 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.360378 electrons x Angstroem Tr[quadrupol] -14407.700623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003799 eV added-field ion interaction -26.747304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10849E+00 rms(broyden)= 0.10849E+00 rms(prec ) = 0.11530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 22.8032 2.5020 2.5020 1.8831 1.6593 1.6593 1.5024 1.5024 0.9353 0.9353 0.9147 0.9147 0.5341 0.5341 0.6567 0.6567 0.5553 0.5553 0.4237 0.4237 0.1183 0.3717 0.3310 0.3035 0.3035 0.2928 0.2616 0.2469 0.2398 0.1973 0.1934 0.2079 0.1699 0.1677 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.90120965 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403759.58769885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78447223 PAW double counting = 61337.35232443 -59715.79191692 entropy T*S EENTRO = -0.00065878 eigenvalues EBANDS = -2367.26992975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41041035 eV energy without entropy = -415.40975157 energy(sigma->0) = -415.41019076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.7999447E-01 (-0.1750262E-03) number of electron 674.0000010 magnetization 1.4670636 augmentation part 200.1282492 magnetization 1.3193380 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.348553 electrons x Angstroem Tr[quadrupol] -14407.534814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003554 eV added-field ion interaction -24.829691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97656E-01 rms(broyden)= 0.97656E-01 rms(prec ) = 0.10425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 23.0050 2.8227 2.8227 2.1716 1.5681 1.5681 1.6085 1.6085 0.9711 0.9711 0.9325 0.9325 0.7050 0.7050 0.5341 0.5341 0.6068 0.5661 0.5661 0.5153 0.1183 0.3674 0.3038 0.3038 0.3351 0.3127 0.2883 0.2617 0.2433 0.2388 0.1973 0.1934 0.1727 0.1698 0.1665 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.81906761 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403752.04893287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67906242 PAW double counting = 61337.30674687 -59715.70236609 entropy T*S EENTRO = -0.00087739 eigenvalues EBANDS = -2376.74489301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49040483 eV energy without entropy = -415.48952743 energy(sigma->0) = -415.49011236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12278 total energy-change (2. order) :-0.1426027E+00 (-0.6449185E-03) number of electron 674.0000010 magnetization 1.2130920 augmentation part 200.1377651 magnetization 1.1095133 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.294345 electrons x Angstroem Tr[quadrupol] -14406.890510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002535 eV added-field ion interaction -19.211666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77655E-01 rms(broyden)= 0.77653E-01 rms(prec ) = 0.84855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 23.2071 3.2348 3.2348 2.2584 1.6263 1.6263 1.5961 1.5961 1.0125 1.0125 0.8765 0.8765 0.7790 0.7790 0.5341 0.5341 0.5960 0.5960 0.5968 0.5968 0.3989 0.1183 0.3645 0.3038 0.3038 0.3255 0.2957 0.2843 0.2619 0.2432 0.2376 0.1973 0.1934 0.1700 0.1688 0.1674 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.43811277 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403729.25286634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46594595 PAW double counting = 61346.30957791 -59724.64153235 entropy T*S EENTRO = -0.00118554 eigenvalues EBANDS = -2405.15284755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63300750 eV energy without entropy = -415.63182196 energy(sigma->0) = -415.63261232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13129 total energy-change (2. order) :-0.9281339E-01 (-0.1119673E-02) number of electron 674.0000010 magnetization 0.7839866 augmentation part 200.1586943 magnetization 0.7051291 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.215532 electrons x Angstroem Tr[quadrupol] -14405.828308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001359 eV added-field ion interaction -12.138420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48046E-01 rms(broyden)= 0.48040E-01 rms(prec ) = 0.50138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 23.6046 3.4199 3.4199 2.4272 1.6505 1.6505 1.6252 1.6252 1.2235 1.0267 1.0267 0.8497 0.8497 0.5341 0.5341 0.7277 0.6595 0.6595 0.5813 0.5813 0.4751 0.1183 0.3610 0.3500 0.3038 0.3038 0.3230 0.2912 0.2720 0.2620 0.2431 0.2374 0.1973 0.1934 0.1701 0.1687 0.1672 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.51253391 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403696.58876472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26309458 PAW double counting = 61364.34387916 -59742.71106259 entropy T*S EENTRO = -0.00176404 eigenvalues EBANDS = -2444.74552482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72582089 eV energy without entropy = -415.72405685 energy(sigma->0) = -415.72523288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12605 total energy-change (2. order) :-0.6574872E-01 (-0.7733762E-03) number of electron 674.0000010 magnetization 0.3816642 augmentation part 200.1823269 magnetization 0.3531659 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.150549 electrons x Angstroem Tr[quadrupol] -14404.906733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000663 eV added-field ion interaction -5.334416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48098E-01 rms(broyden)= 0.48094E-01 rms(prec ) = 0.53061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 23.8902 4.7538 2.6689 2.6689 1.6473 1.6473 1.6477 1.5730 1.5730 1.0156 1.0156 0.9086 0.9086 0.5341 0.5341 0.6879 0.6879 0.7146 0.5770 0.5770 0.5162 0.4231 0.1183 0.3712 0.3038 0.3038 0.3208 0.3208 0.2898 0.2609 0.2609 0.2429 0.2377 0.1973 0.1934 0.1700 0.1686 0.1672 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31723410 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403667.68373455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10690099 PAW double counting = 61374.88035323 -59753.30037656 entropy T*S EENTRO = -0.00203074 eigenvalues EBANDS = -2480.31170372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79156962 eV energy without entropy = -415.78953888 energy(sigma->0) = -415.79089270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12801 total energy-change (2. order) :-0.4686782E-01 (-0.9794481E-03) number of electron 674.0000010 magnetization 0.5138174 augmentation part 200.2068944 magnetization 0.5175047 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.068251 electrons x Angstroem Tr[quadrupol] -14403.471039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -1.807442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42743E-01 rms(broyden)= 0.42739E-01 rms(prec ) = 0.46704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 23.8311 5.9211 2.7170 2.7170 2.4526 1.6529 1.6529 1.4603 1.4603 1.0185 1.0185 0.9469 0.9469 0.7438 0.7438 0.5341 0.5341 0.6527 0.6527 0.5888 0.5888 0.5091 0.1183 0.3675 0.3675 0.3038 0.3038 0.3273 0.2992 0.2874 0.2618 0.2493 0.2428 0.2374 0.1973 0.1934 0.1700 0.1686 0.1672 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84473525 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403632.55713868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98216620 PAW double counting = 61383.07424947 -59761.48727658 entropy T*S EENTRO = -0.00158485 eigenvalues EBANDS = -2518.89537588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83843743 eV energy without entropy = -415.83685259 energy(sigma->0) = -415.83790915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12465 total energy-change (2. order) :-0.7752649E-01 (-0.8229855E-03) number of electron 674.0000010 magnetization 0.5400109 augmentation part 200.2131652 magnetization 0.4805944 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.000752 electrons x Angstroem Tr[quadrupol] -14402.179266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.017675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36556E-01 rms(broyden)= 0.36553E-01 rms(prec ) = 0.38276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 23.8436 6.7172 3.2967 2.5072 2.5072 1.6534 1.6534 1.4748 1.4748 1.0187 1.0187 1.0195 1.0195 0.7813 0.7813 0.5341 0.5341 0.6597 0.6597 0.5805 0.5805 0.5125 0.4255 0.1183 0.3790 0.3037 0.3037 0.3342 0.3342 0.2917 0.2853 0.2617 0.2457 0.2428 0.2378 0.1973 0.1934 0.1700 0.1686 0.1672 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66998788 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403607.41452247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89157836 PAW double counting = 61390.62773081 -59768.98684336 entropy T*S EENTRO = -0.00147344 eigenvalues EBANDS = -2545.90420934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91596392 eV energy without entropy = -415.91449049 energy(sigma->0) = -415.91547278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.6256205E-01 (-0.3219100E-03) number of electron 674.0000010 magnetization 0.1135305 augmentation part 200.2082942 magnetization 0.0346768 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.018785 electrons x Angstroem Tr[quadrupol] -14401.653442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.170022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30794E-01 rms(broyden)= 0.30793E-01 rms(prec ) = 0.32299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 24.2290 7.5341 2.8565 2.7506 2.7506 1.6481 1.6481 1.4653 1.4653 1.3391 1.0159 1.0159 1.0859 0.8027 0.8027 0.5341 0.5341 0.6542 0.6542 0.6224 0.5883 0.5883 0.5331 0.1183 0.3920 0.3646 0.3038 0.3038 0.3283 0.3170 0.2910 0.2786 0.2617 0.2431 0.2431 0.2376 0.1973 0.1934 0.1700 0.1686 0.1672 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82232470 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403599.93401353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83730214 PAW double counting = 61392.18957454 -59770.53367027 entropy T*S EENTRO = -0.00128179 eigenvalues EBANDS = -2554.56054940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97852598 eV energy without entropy = -415.97724418 energy(sigma->0) = -415.97809871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.4126919E-01 (-0.3252422E-03) number of electron 674.0000010 magnetization -0.1237555 augmentation part 200.1990834 magnetization -0.1182304 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.003834 electrons x Angstroem Tr[quadrupol] -14401.740511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.170174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18871E-01 rms(broyden)= 0.18870E-01 rms(prec ) = 0.20224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 24.4053 7.9032 3.0306 3.0306 2.3461 1.6477 1.6477 1.5105 1.5105 1.4893 1.0163 1.0163 1.0967 0.7791 0.7791 0.7724 0.5341 0.5341 0.6753 0.6753 0.5827 0.5827 0.5375 0.4821 0.1183 0.3687 0.3687 0.3038 0.3038 0.3266 0.3155 0.2906 0.2761 0.2618 0.2430 0.2430 0.2375 0.1973 0.1934 0.1700 0.1686 0.1672 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48213852 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403602.65702620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79872579 PAW double counting = 61386.32104719 -59764.69537845 entropy T*S EENTRO = -0.00144293 eigenvalues EBANDS = -2550.46964673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01979517 eV energy without entropy = -416.01835224 energy(sigma->0) = -416.01931420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.2787087E-01 (-0.1765510E-03) number of electron 674.0000010 magnetization -0.1989113 augmentation part 200.1952191 magnetization -0.1432892 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.023468 electrons x Angstroem Tr[quadrupol] -14401.675707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.811806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18637E-01 rms(broyden)= 0.18636E-01 rms(prec ) = 0.19495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 24.4839 8.2944 3.1304 3.1304 2.1886 1.6476 1.6476 1.5447 1.5447 1.4169 1.4169 1.0179 1.0179 0.8759 0.8759 0.5341 0.5341 0.7128 0.7128 0.6088 0.6088 0.6042 0.5512 0.5512 0.4466 0.1183 0.3810 0.3600 0.3037 0.3037 0.3306 0.3072 0.2914 0.2754 0.2617 0.2429 0.2429 0.2376 0.1973 0.1934 0.1700 0.1686 0.1672 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84049098 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403603.45334341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77154476 PAW double counting = 61382.82310141 -59761.21218397 entropy T*S EENTRO = -0.00137569 eigenvalues EBANDS = -2548.01768774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04766604 eV energy without entropy = -416.04629035 energy(sigma->0) = -416.04720748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.4696142E-01 (-0.1381507E-03) number of electron 674.0000010 magnetization -0.2848407 augmentation part 200.1925952 magnetization -0.2147984 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.031054 electrons x Angstroem Tr[quadrupol] -14401.544509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -2.860740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15745E-01 rms(broyden)= 0.15745E-01 rms(prec ) = 0.16451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 24.8571 8.3572 3.0201 2.3734 2.1164 2.1164 1.6187 1.6187 1.0452 1.0452 1.1426 1.1426 1.1317 0.7733 0.7733 0.6189 0.6189 0.5446 0.5446 0.5456 0.0958 0.3829 0.3480 0.3480 0.3141 0.3141 0.1652 0.1700 0.1673 0.1673 0.1931 0.1969 0.3300 0.3008 0.2847 0.2745 0.2602 0.2368 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79154539 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403602.58167565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72854536 PAW double counting = 61381.74477485 -59760.13240739 entropy T*S EENTRO = -0.00134488 eigenvalues EBANDS = -2547.84585277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09462746 eV energy without entropy = -416.09328259 energy(sigma->0) = -416.09417917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11941 total energy-change (2. order) :-0.5770162E-01 (-0.1603818E-03) number of electron 674.0000010 magnetization -0.2083041 augmentation part 200.1851736 magnetization -0.1266392 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.047184 electrons x Angstroem Tr[quadrupol] -14401.651223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -3.079665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16591E-01 rms(broyden)= 0.16590E-01 rms(prec ) = 0.18191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 24.7907 9.2716 3.0191 2.4483 2.1662 2.1662 1.6249 1.6249 1.2290 1.0461 1.0461 1.1350 1.1350 0.7781 0.7781 0.6060 0.6060 0.5761 0.5761 0.5415 0.4841 0.0902 0.3810 0.3477 0.3477 0.3151 0.3151 0.3135 0.1652 0.1704 0.1676 0.1676 0.1969 0.1932 0.2886 0.2811 0.2700 0.2604 0.2367 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57258302 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403606.60227892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69052540 PAW double counting = 61376.05263991 -59754.41210623 entropy T*S EENTRO = -0.00128613 eigenvalues EBANDS = -2543.65419377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15232908 eV energy without entropy = -416.15104296 energy(sigma->0) = -416.15190038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10999 total energy-change (2. order) :-0.3535125E-01 (-0.4594160E-04) number of electron 674.0000010 magnetization -0.0879520 augmentation part 200.1830653 magnetization -0.0263747 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.053417 electrons x Angstroem Tr[quadrupol] -14401.615250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -2.848960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10519E-01 rms(broyden)= 0.10519E-01 rms(prec ) = 0.11229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 24.7230 10.1867 3.0389 2.2888 2.2888 2.3094 1.6166 1.6166 1.0536 1.0536 1.0925 1.0925 1.1577 0.8762 0.8762 0.7906 0.6371 0.6371 0.6100 0.5383 0.5383 0.0902 0.3855 0.3522 0.3522 0.3417 0.3093 0.3093 0.3083 0.1652 0.1704 0.1676 0.1676 0.1969 0.1932 0.2794 0.2750 0.2606 0.2525 0.2366 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80327001 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403606.27803137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65924441 PAW double counting = 61376.75929474 -59755.11677917 entropy T*S EENTRO = -0.00141054 eigenvalues EBANDS = -2544.21505605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18768034 eV energy without entropy = -416.18626979 energy(sigma->0) = -416.18721015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10946 total energy-change (2. order) :-0.2275505E-01 (-0.2879669E-04) number of electron 674.0000010 magnetization -0.0506235 augmentation part 200.1822774 magnetization -0.0176757 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.058090 electrons x Angstroem Tr[quadrupol] -14401.577724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -2.924896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95429E-02 rms(broyden)= 0.95425E-02 rms(prec ) = 0.13113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5251 24.7124 10.5574 3.0569 2.3154 2.3154 2.3541 1.6191 1.6191 1.0852 1.0852 1.1458 1.1458 1.0681 1.0681 0.8065 0.8065 0.6752 0.6405 0.6405 0.5528 0.5528 0.4809 0.0942 0.3718 0.3598 0.3417 0.3394 0.3016 0.3016 0.1652 0.1700 0.1674 0.1674 0.1970 0.1933 0.3055 0.2882 0.2760 0.2588 0.2541 0.2370 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.72731863 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403606.12702986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63954949 PAW double counting = 61377.25372746 -59755.60733735 entropy T*S EENTRO = -0.00150974 eigenvalues EBANDS = -2544.29694165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21043539 eV energy without entropy = -416.20892565 energy(sigma->0) = -416.20993214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9158 total energy-change (2. order) :-0.8164438E-02 (-0.8629304E-05) number of electron 674.0000010 magnetization -0.0407812 augmentation part 200.1823914 magnetization -0.0178589 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.061345 electrons x Angstroem Tr[quadrupol] -14401.586012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -3.088792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73035E-02 rms(broyden)= 0.73034E-02 rms(prec ) = 0.10189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 24.6452 11.2326 3.0795 2.7924 2.2257 2.2257 1.6153 1.6153 1.4668 1.4668 1.2016 1.2016 1.0186 1.0186 0.8518 0.8101 0.8101 0.6235 0.6235 0.5624 0.5367 0.5367 0.0911 0.4062 0.3897 0.3537 0.3429 0.3080 0.3080 0.1652 0.1701 0.1674 0.1674 0.1970 0.1933 0.3186 0.2984 0.2873 0.2747 0.2595 0.2370 0.2464 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56341143 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403606.54102152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63228143 PAW double counting = 61376.93316033 -59755.28588651 entropy T*S EENTRO = -0.00151734 eigenvalues EBANDS = -2543.72081528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21859982 eV energy without entropy = -416.21708248 energy(sigma->0) = -416.21809404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9633 total energy-change (2. order) :-0.6098635E-02 (-0.1116469E-04) number of electron 674.0000010 magnetization 0.0191780 augmentation part 200.1823743 magnetization 0.0349898 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.068242 electrons x Angstroem Tr[quadrupol] -14401.633549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -3.639694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39134E-02 rms(broyden)= 0.39129E-02 rms(prec ) = 0.44233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 18.4825 9.8363 2.8618 2.3311 1.6253 1.6253 1.2763 1.2763 1.4245 1.2868 1.2868 1.0268 1.0268 0.8055 0.8055 0.6717 0.6717 0.5694 0.5224 0.5224 0.0515 0.3777 0.3720 0.1652 0.1670 0.1693 0.1693 0.1930 0.3515 0.3291 0.3256 0.3089 0.2233 0.2920 0.2853 0.2740 0.2381 0.2485 0.2442 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01248287 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403608.08470921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62823650 PAW double counting = 61375.90839831 -59754.26124790 entropy T*S EENTRO = -0.00154465 eigenvalues EBANDS = -2541.62810201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22469846 eV energy without entropy = -416.22315381 energy(sigma->0) = -416.22418357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7845 total energy-change (2. order) :-0.4084395E-03 (-0.3514160E-05) number of electron 674.0000010 magnetization 0.0040730 augmentation part 200.1829973 magnetization 0.0050040 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.069149 electrons x Angstroem Tr[quadrupol] -14401.615242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction -4.100693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29845E-02 rms(broyden)= 0.29843E-02 rms(prec ) = 0.37614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 18.4243 9.9211 3.2525 2.3054 1.6723 1.6723 1.3285 1.3285 1.2663 1.2663 1.2330 1.0444 1.0444 0.9272 0.9272 0.7002 0.7002 0.6423 0.5267 0.5267 0.0544 0.4029 0.3743 0.3689 0.3689 0.1931 0.1693 0.1693 0.1670 0.1652 0.3229 0.3196 0.3104 0.2233 0.2891 0.2798 0.2734 0.2382 0.2479 0.2441 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.55148038 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403608.43637313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63068352 PAW double counting = 61375.93676946 -59754.28776899 entropy T*S EENTRO = -0.00153850 eigenvalues EBANDS = -2540.82014728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22510690 eV energy without entropy = -416.22356839 energy(sigma->0) = -416.22459406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7118 total energy-change (2. order) :-0.6065658E-03 (-0.1894811E-05) number of electron 674.0000010 magnetization 0.0069702 augmentation part 200.1829269 magnetization 0.0094215 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.072715 electrons x Angstroem Tr[quadrupol] -14401.621213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -4.746024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34519E-02 rms(broyden)= 0.34517E-02 rms(prec ) = 0.49269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 18.4122 9.9683 3.4747 2.2332 1.8314 1.8314 1.2937 1.2937 1.3122 1.3122 1.3274 1.0377 1.0377 0.9615 0.9615 0.7394 0.6836 0.6836 0.5849 0.5456 0.5456 0.0555 0.3837 0.3837 0.3753 0.1694 0.1694 0.1670 0.1652 0.1930 0.2205 0.3300 0.3208 0.3183 0.3045 0.2885 0.2755 0.2704 0.2383 0.2473 0.2441 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.90613395 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403609.23364824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63179012 PAW double counting = 61375.68908619 -59754.04048084 entropy T*S EENTRO = -0.00155708 eigenvalues EBANDS = -2539.37882521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22571346 eV energy without entropy = -416.22415638 energy(sigma->0) = -416.22519444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6885 total energy-change (2. order) :-0.4479204E-03 (-0.1254804E-05) number of electron 674.0000010 magnetization 0.0038823 augmentation part 200.1826564 magnetization 0.0048144 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.075571 electrons x Angstroem Tr[quadrupol] -14401.638388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -5.157909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32135E-02 rms(broyden)= 0.32134E-02 rms(prec ) = 0.46659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 18.4103 10.1178 3.7417 2.2249 1.8261 1.8261 1.5775 1.2962 1.2962 1.3768 1.3768 1.0398 1.0398 0.9559 0.9559 0.9266 0.6930 0.6930 0.6604 0.5397 0.5397 0.0600 0.4903 0.3847 0.3666 0.1651 0.1668 0.1699 0.1694 0.1931 0.3404 0.3303 0.2184 0.3179 0.2897 0.2974 0.3010 0.2755 0.2704 0.2383 0.2469 0.2431 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49423719 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403609.97090705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63289719 PAW double counting = 61375.73544605 -59754.08774186 entropy T*S EENTRO = -0.00156648 eigenvalues EBANDS = -2538.23031407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22616138 eV energy without entropy = -416.22459491 energy(sigma->0) = -416.22563923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6919 total energy-change (2. order) :-0.5282133E-03 (-0.1333036E-05) number of electron 674.0000010 magnetization -0.0003508 augmentation part 200.1825640 magnetization 0.0006230 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.077741 electrons x Angstroem Tr[quadrupol] -14401.651409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -5.537966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19705E-02 rms(broyden)= 0.19703E-02 rms(prec ) = 0.28068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 18.5358 10.6502 4.0939 2.2544 1.9741 1.7877 1.7877 1.3193 1.3193 1.3386 1.3386 1.0351 1.0351 1.1432 0.9351 0.9351 0.6775 0.6775 0.6975 0.0634 0.6033 0.5370 0.5370 0.3878 0.3702 0.1930 0.1651 0.1670 0.1707 0.1687 0.2185 0.3386 0.3386 0.3268 0.3097 0.3097 0.2957 0.2887 0.2676 0.2748 0.2382 0.2469 0.2431 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11416992 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403610.57932068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63361963 PAW double counting = 61375.73526067 -59754.08772845 entropy T*S EENTRO = -0.00156898 eigenvalues EBANDS = -2537.24290934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22668960 eV energy without entropy = -416.22512062 energy(sigma->0) = -416.22616660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6701 total energy-change (2. order) :-0.3865999E-03 (-0.1127858E-05) number of electron 674.0000010 magnetization 0.0034064 augmentation part 200.1825347 magnetization 0.0047157 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.079695 electrons x Angstroem Tr[quadrupol] -14401.732949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction -4.488273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10267E-02 rms(broyden)= 0.10262E-02 rms(prec ) = 0.13795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 14.2933 9.9928 3.9427 2.1800 1.6427 1.6427 1.8456 1.8456 1.7963 0.9959 0.9959 0.9741 0.9741 0.8764 0.7549 0.7549 0.6474 0.5730 0.5449 0.0586 0.4065 0.3996 0.3675 0.3675 0.1651 0.1707 0.1668 0.1684 0.3356 0.2109 0.3151 0.3040 0.2931 0.2834 0.2747 0.2665 0.2478 0.2478 0.2376 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16385425 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403611.15109666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63444712 PAW double counting = 61375.70821812 -59754.06061088 entropy T*S EENTRO = -0.00156830 eigenvalues EBANDS = -2537.72210748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22707620 eV energy without entropy = -416.22550790 energy(sigma->0) = -416.22655343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5763 total energy-change (2. order) :-0.9397148E-04 (-0.3778039E-06) number of electron 674.0000010 magnetization -0.0005877 augmentation part 200.1824856 magnetization -0.0003726 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.080676 electrons x Angstroem Tr[quadrupol] -14401.772273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -4.062115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54507E-03 rms(broyden)= 0.54423E-03 rms(prec ) = 0.67277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 14.2820 10.1903 3.9334 2.1701 1.9915 1.9915 1.6843 1.6843 1.7034 0.9983 0.9983 1.0696 1.0696 0.9145 0.7503 0.7503 0.6732 0.5916 0.5916 0.5103 0.0586 0.3954 0.3954 0.3625 0.3625 0.1651 0.1707 0.1668 0.1684 0.3295 0.2107 0.3108 0.2957 0.2928 0.2782 0.2703 0.2365 0.2409 0.2460 0.2489 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59000756 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403611.53340834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63514001 PAW double counting = 61375.68470626 -59754.03700913 entropy T*S EENTRO = -0.00157163 eigenvalues EBANDS = -2537.76682254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22717017 eV energy without entropy = -416.22559854 energy(sigma->0) = -416.22664629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4621 total energy-change (2. order) :-0.1980979E-03 (-0.2391443E-06) number of electron 674.0000010 magnetization 0.0018264 augmentation part 200.1825847 magnetization 0.0026735 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.081356 electrons x Angstroem Tr[quadrupol] -14401.780042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -4.096371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34192E-03 rms(broyden)= 0.34065E-03 rms(prec ) = 0.41842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 14.5866 10.7399 3.9677 2.1592 2.0489 2.0489 1.6456 1.6456 1.7211 1.2205 1.2205 0.9965 0.9965 0.9182 0.7505 0.7505 0.6864 0.6239 0.6239 0.0572 0.5102 0.4790 0.3924 0.3924 0.3648 0.1651 0.1669 0.1704 0.1686 0.2108 0.3395 0.3142 0.3032 0.2968 0.2889 0.2803 0.2706 0.2366 0.2409 0.2498 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.55574836 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403611.70697890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63494793 PAW double counting = 61375.56278087 -59753.91506835 entropy T*S EENTRO = -0.00157012 eigenvalues EBANDS = -2537.55901568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22736827 eV energy without entropy = -416.22579815 energy(sigma->0) = -416.22684489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3897 total energy-change (2. order) :-0.1383784E-03 (-0.1449006E-06) number of electron 674.0000010 magnetization 0.0008642 augmentation part 200.1825962 magnetization 0.0009897 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.082096 electrons x Angstroem Tr[quadrupol] -14401.775807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -4.378580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24403E-03 rms(broyden)= 0.24226E-03 rms(prec ) = 0.31076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 14.6161 10.8544 4.0801 2.2031 2.1940 2.1940 1.6553 1.6553 1.5165 1.5165 0.9956 0.9956 1.1159 0.9374 0.9374 0.7468 0.7468 0.6153 0.6153 0.6175 0.0566 0.5188 0.3982 0.3982 0.3680 0.1651 0.1669 0.1705 0.1687 0.3426 0.2093 0.3165 0.3087 0.3087 0.2960 0.2933 0.2792 0.2704 0.2357 0.2402 0.2460 0.2460 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27353632 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403611.90259357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63502839 PAW double counting = 61375.53984374 -59753.89233048 entropy T*S EENTRO = -0.00157166 eigenvalues EBANDS = -2537.08120702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22750665 eV energy without entropy = -416.22593498 energy(sigma->0) = -416.22698276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3820 total energy-change (2. order) :-0.9015533E-04 (-0.1068553E-06) number of electron 674.0000010 magnetization 0.0006450 augmentation part 200.1826229 magnetization 0.0009554 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.082849 electrons x Angstroem Tr[quadrupol] -14401.772311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -4.665897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29488E-03 rms(broyden)= 0.29342E-03 rms(prec ) = 0.41006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 14.8496 10.8355 4.1135 2.4283 2.4283 2.2136 1.6482 1.6482 1.5907 1.5907 0.9957 0.9957 1.0981 1.0981 0.8970 0.7745 0.7745 0.6268 0.6268 0.6149 0.5383 0.5383 0.0552 0.3976 0.3976 0.3669 0.1651 0.1669 0.1706 0.1687 0.3452 0.2085 0.3242 0.3141 0.3004 0.2958 0.2804 0.2744 0.2696 0.2332 0.2396 0.2457 0.2457 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98621487 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403612.10961939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63517677 PAW double counting = 61375.51742815 -59753.87012574 entropy T*S EENTRO = -0.00157020 eigenvalues EBANDS = -2536.58688889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22759680 eV energy without entropy = -416.22602660 energy(sigma->0) = -416.22707340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4158 total energy-change (2. order) :-0.1028873E-03 (-0.1078547E-06) number of electron 674.0000010 magnetization -0.0011791 augmentation part 200.1826525 magnetization -0.0009109 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.082115 electrons x Angstroem Tr[quadrupol] -14401.925920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -1.684590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80144E-03 rms(broyden)= 0.80086E-03 rms(prec ) = 0.11667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 10.7946 6.7049 4.0491 2.6071 2.6071 2.1557 1.3640 1.3640 1.1577 1.1577 1.0403 0.8386 0.8386 0.9073 0.9073 0.8723 0.6943 0.6943 0.0275 0.5988 0.5558 0.4810 0.3954 0.3702 0.1651 0.1690 0.1668 0.1954 0.3418 0.3167 0.2290 0.3062 0.2382 0.2462 0.2470 0.2570 0.2709 0.2853 0.2853 0.2826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96752550 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403612.20226502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63518246 PAW double counting = 61375.49963547 -59753.85203442 entropy T*S EENTRO = -0.00156752 eigenvalues EBANDS = -2539.47596379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22769969 eV energy without entropy = -416.22613216 energy(sigma->0) = -416.22717718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2627 total energy-change (2. order) :-0.3493261E-04 (-0.1617811E-07) number of electron 674.0000010 magnetization -0.0029433 augmentation part 200.1826442 magnetization -0.0022980 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.082230 electrons x Angstroem Tr[quadrupol] -14401.991027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -0.460223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50204E-03 rms(broyden)= 0.50119E-03 rms(prec ) = 0.73473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1781 10.9371 6.5078 3.9995 2.8025 2.8025 2.2185 1.3984 1.3984 1.3148 1.0695 1.0695 0.8420 0.8420 0.9463 0.9463 0.7712 0.7712 0.7451 0.6306 0.0277 0.5493 0.5272 0.4138 0.3949 0.3731 0.1690 0.1651 0.1668 0.1952 0.3413 0.3158 0.3072 0.2272 0.2931 0.2857 0.2769 0.2709 0.2377 0.2573 0.2453 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19189223 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403612.24983196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63518858 PAW double counting = 61375.48402364 -59753.83635661 entropy T*S EENTRO = -0.00156796 eigenvalues EBANDS = -2540.65287018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22773462 eV energy without entropy = -416.22616666 energy(sigma->0) = -416.22721197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2743 total energy-change (2. order) :-0.4385293E-04 (-0.1884205E-07) number of electron 674.0000010 magnetization -0.0010247 augmentation part 200.1826265 magnetization -0.0000302 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.082749 electrons x Angstroem Tr[quadrupol] -14402.018419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 0.030654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24573E-03 rms(broyden)= 0.24392E-03 rms(prec ) = 0.29425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 10.9501 6.7374 4.1468 3.4345 2.5838 2.2429 1.4616 1.4616 1.4440 1.0894 1.0894 0.9060 0.9060 0.8546 0.8546 0.8355 0.8355 0.0148 0.7239 0.6921 0.5952 0.5296 0.5296 0.3968 0.3709 0.1845 0.1651 0.1689 0.1668 0.3535 0.2157 0.3281 0.3080 0.3080 0.2375 0.2454 0.2523 0.2483 0.2961 0.2851 0.2710 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68276631 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403612.28164004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63517825 PAW double counting = 61375.45637828 -59753.80852849 entropy T*S EENTRO = -0.00156931 eigenvalues EBANDS = -2541.11215112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22777847 eV energy without entropy = -416.22620917 energy(sigma->0) = -416.22725537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3346 total energy-change (2. order) :-0.3561478E-04 (-0.6099026E-07) number of electron 674.0000010 magnetization -0.0009873 augmentation part 200.1825870 magnetization -0.0005154 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.083323 electrons x Angstroem Tr[quadrupol] -14402.021790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction 0.030866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46767E-03 rms(broyden)= 0.46674E-03 rms(prec ) = 0.68411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 10.9658 6.5964 4.7110 3.6050 2.5503 2.1986 1.6121 1.6121 1.3227 1.0815 1.0815 0.9487 0.9487 0.8729 0.8729 0.8978 0.8978 0.7100 0.0140 0.6313 0.5910 0.5910 0.5047 0.4547 0.3923 0.1790 0.1651 0.1690 0.1668 0.3661 0.2150 0.3445 0.3156 0.3156 0.3030 0.2340 0.2445 0.2498 0.2485 0.2878 0.2632 0.2790 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68297599 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403612.34182653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63527910 PAW double counting = 61375.46615804 -59753.81821069 entropy T*S EENTRO = -0.00157046 eigenvalues EBANDS = -2541.05240718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22781409 eV energy without entropy = -416.22624363 energy(sigma->0) = -416.22729060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) :-0.9953597E-05 (-0.1311894E-07) number of electron 674.0000010 magnetization -0.0009873 augmentation part 200.1825870 magnetization -0.0005154 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.083557 electrons x Angstroem Tr[quadrupol] -14402.024131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 0.030953 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68306157 Ewald energy TEWEN = 353705.25115432 -Hartree energ DENC = -403612.37876228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63532879 PAW double counting = 61375.46069055 -59753.81276593 entropy T*S EENTRO = -0.00156980 eigenvalues EBANDS = -2541.01559458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22782404 eV energy without entropy = -416.22625425 energy(sigma->0) = -416.22730078 -------------------------------------------------------------------------------------------------------- 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 -73.8716 2 -73.8640 3 -73.8646 4 -73.8746 5 -73.8723 6 -73.8750 7 -73.8684 8 -73.8764 9 -73.8817 10 -73.8623 11 -73.8735 12 -73.8609 13 -73.8777 14 -73.8708 15 -73.8758 16 -73.8658 17 -74.3851 18 -74.3980 19 -74.3827 20 -74.3859 21 -74.3841 22 -74.3976 23 -74.3816 24 -74.4025 25 -74.3875 26 -74.3859 27 -74.3886 28 -74.3852 29 -74.3968 30 -74.3931 31 -74.3934 32 -74.3961 33 -74.4122 34 -74.3860 35 -74.4109 36 -74.3915 37 -74.3844 38 -74.3758 39 -74.3876 40 -74.3883 41 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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) -37.71934 E6 (eV) : -19.9438 E8 (eV) : -17.7756 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389182.96233388611.91856************ -379.22707 -186.16282 -27.41512 Hartree399446.73604398983.64365************ -268.56161 -168.34103 17.72834 E(xc) -2990.87661 -2991.07038 -3009.52223 -0.46036 -0.28957 -0.17168 Local ************************806741.48945 630.91631 351.78323 2.25828 n-local 308.34382 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11.086898930 11.086898932 29.052412130 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.781E+00 -.136E+00 0.287E+04 0.766E+00 0.162E+00 -.287E+04 0.176E-01 -.267E-01 -.103E+01 -.429E-03 -.494E-03 -.956E-02 0.282E+00 -.807E+00 0.287E+04 -.270E+00 0.796E+00 -.287E+04 -.941E-02 0.899E-02 -.101E+01 -.802E-03 0.311E-03 -.935E-02 -.112E+00 -.963E+00 0.288E+04 0.137E+00 0.974E+00 -.287E+04 -.230E-01 -.115E-01 -.103E+01 -.755E-03 -.258E-03 -.896E-02 0.112E+01 -.201E+01 0.287E+04 -.111E+01 0.201E+01 -.287E+04 -.692E-02 -.106E-02 -.103E+01 -.350E-03 0.886E-04 -.891E-02 0.939E+00 0.162E+01 0.287E+04 -.948E+00 -.160E+01 -.287E+04 0.111E-01 -.253E-01 -.104E+01 -.200E-03 -.757E-03 -.933E-02 0.530E+00 0.140E+01 0.287E+04 -.520E+00 -.138E+01 -.286E+04 -.845E-02 -.215E-01 -.108E+01 -.538E-04 -.130E-03 -.912E-02 -.936E+00 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0.146E-03 -.129E-04 0.533E-02 ----------------------------------------------------------------------------------------------- -.678E+02 -.520E+02 -.247E+01 0.341E-12 0.171E-12 -.123E-10 0.678E+02 0.520E+02 0.366E+01 0.169E-04 -.493E-03 -.121E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00211 6.36544 0.01810 0.002034 -0.000650 -0.008755 9.61884 8.76636 0.01599 0.001915 -0.001756 -0.004531 8.23243 6.36656 0.01685 0.001563 -0.000887 -0.008696 6.84464 8.76663 0.02525 0.000922 -0.001569 -0.006215 12.38747 3.96438 0.01952 0.002250 -0.000387 -0.007709 11.00383 1.56233 0.03026 0.001161 -0.000380 -0.004225 9.61791 3.96417 0.02017 0.001388 -0.000331 -0.009062 2.68876 1.56535 0.01946 0.001077 0.000906 -0.007992 15.16065 8.76612 0.03098 0.002054 -0.001110 -0.004486 13.77259 6.36713 0.01598 0.002935 -0.000610 -0.004768 12.38770 8.76580 0.02330 0.002234 -0.000977 -0.004942 5.45946 6.36631 0.01467 0.001932 0.000531 -0.007547 8.23120 1.56259 0.02561 0.001843 -0.000791 -0.006436 6.84684 3.96367 0.01814 0.001561 -0.000296 -0.012634 5.45998 1.56283 0.02339 0.001185 -0.000503 -0.009392 4.07344 3.96407 0.01335 0.000483 -0.000991 -0.011798 12.38803 7.16077 2.31584 0.002010 -0.000798 -0.007341 11.00331 4.75742 2.31458 0.001513 -0.001006 -0.013628 9.61832 7.16397 2.31147 -0.000073 -0.003670 -0.004634 13.77444 4.76006 2.30619 -0.000563 -0.000513 -0.008712 11.00340 9.56115 2.32203 0.001973 0.000766 -0.007844 4.07609 2.36114 2.31541 -0.001782 0.000381 -0.011841 8.23377 9.56575 2.31258 -0.001774 -0.001045 -0.011251 12.39226 2.35783 2.32047 -0.007128 0.003647 -0.004968 8.23096 4.76028 2.30964 -0.001861 -0.000331 -0.009486 6.84351 7.16069 2.31284 0.000775 -0.000618 -0.003926 5.45803 4.75932 2.30403 -0.002719 -0.000561 -0.016859 15.16061 7.15887 2.31636 0.000527 0.000056 -0.003893 9.61867 2.35619 2.32052 -0.000694 0.002487 -0.008463 13.77377 9.56038 2.32551 0.001770 -0.000373 -0.006416 6.84541 2.35875 2.31823 0.002108 0.000751 -0.011852 16.54707 9.55454 2.33373 -0.001329 -0.000422 -0.006325 5.45936 3.15121 4.56607 -0.002229 -0.002787 -0.016743 4.06861 5.55282 4.55349 -0.001048 -0.000655 -0.003024 2.68235 3.15203 4.57017 -0.007738 -0.001868 -0.014913 12.38364 5.55088 4.56557 -0.001549 0.001748 -0.008587 6.84644 0.75611 4.58386 -0.001340 0.000098 -0.009848 11.00229 7.95652 4.57739 -0.001611 -0.001749 -0.009620 4.07233 0.75767 4.57858 -0.002756 -0.003839 -0.011629 13.77341 7.96130 4.57572 -0.000949 -0.000523 -0.005821 9.62038 5.55281 4.56239 -0.011623 0.004783 0.003914 8.23890 3.15132 4.56747 -0.000317 0.001059 -0.015594 6.84341 5.55520 4.55471 0.002558 0.007529 -0.001192 11.00354 3.14756 4.57691 -0.003988 0.003097 -0.006351 8.23091 7.96963 4.55974 0.000445 -0.015355 0.012754 1.29920 0.75413 4.58320 -0.000683 -0.002643 -0.010581 5.45883 7.94884 4.59087 -0.000057 -0.000438 -0.005299 9.61796 0.75223 4.58831 0.001131 -0.001392 -0.007954 6.84500 3.93522 6.83229 -0.022678 0.000249 -0.054578 5.45604 1.54311 6.88049 -0.001321 -0.003733 -0.011489 4.05293 3.93520 6.83498 -0.005975 -0.009101 -0.021204 8.23063 1.54795 6.88579 -0.000058 -0.004147 -0.027198 5.45218 6.34497 6.85301 0.003638 0.002559 -0.012511 15.15282 8.75361 6.88924 -0.001179 -0.002889 -0.006098 13.75184 6.35769 6.84018 0.000054 -0.003549 -0.003622 12.38334 8.75518 6.88281 -0.001157 -0.002275 -0.007751 2.67935 1.54391 6.88007 -0.001746 -0.001145 -0.013106 12.37771 3.94906 6.87319 0.000894 -0.000054 -0.007502 10.99791 1.54903 6.88695 -0.004485 0.000404 -0.009471 9.62058 3.94741 6.87215 0.033350 -0.006289 -0.097655 9.61551 8.75600 6.87559 -0.009556 -0.012926 -0.010562 8.24386 6.36674 6.82687 -0.003238 0.037665 -0.046406 6.84579 8.75498 6.88081 0.003669 -0.013770 -0.008514 11.00014 6.35283 6.87350 -0.011887 -0.004216 -0.003185 8.22386 3.82946 9.65132 -0.167583 0.326186 -0.271173 8.28979 5.45279 8.81209 0.334115 0.536290 0.013631 5.54235 4.89437 9.60624 0.062430 0.039290 0.072756 4.68921 6.19601 9.60126 -0.084904 0.056423 0.138682 7.72852 4.94124 9.45993 -0.261531 -0.634328 -0.344719 4.73546 5.29937 9.22420 -0.001348 0.099516 0.021459 8.50156 3.28548 10.75389 -0.067048 -0.203608 0.524831 6.38947 4.39231 11.56986 0.835176 0.007085 0.140035 7.83603 4.53725 11.35613 -0.615171 -0.179653 0.412465 ----------------------------------------------------------------------------------- total drift: -0.000442 0.000108 -0.010950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9471634614 eV energy without entropy= -453.9455936656 energy(sigma->0) = -453.94664020 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 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 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.198 7.837 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.217 7.804 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.792 52 0.375 0.214 7.203 7.792 53 0.362 0.215 7.207 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.210 7.803 61 0.376 0.216 7.201 7.793 62 0.383 0.226 7.217 7.826 63 0.374 0.213 7.205 7.793 64 0.375 0.216 7.203 7.794 65 0.993 0.784 0.350 2.127 66 1.144 0.673 0.336 2.153 67 1.159 0.640 0.350 2.149 68 1.179 0.629 0.353 2.161 69 0.152 0.632 0.000 0.784 70 0.147 0.639 0.000 0.787 71 0.153 0.628 0.000 0.781 72 0.154 0.623 0.000 0.777 73 0.528 0.674 0.095 1.297 -------------------------------------------------- tot 29.30 21.54 462.34 513.18 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 0.000 -0.000 -0.000 -0.000 9 0.000 -0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 0.000 -0.000 -0.000 -0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 -0.000 66 0.000 -0.000 -0.000 -0.000 67 0.000 0.000 0.000 0.000 68 0.000 -0.000 0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6263.589 User time (sec): 4833.269 System time (sec): 1430.321 Elapsed time (sec): 6274.792 Maximum memory used (kb): 220356. Average memory used (kb): N/A Minor page faults: 245713 Major page faults: 7 Voluntary context switches: 3699