vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 21:11:40 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 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 4 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 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 23 2.77 38 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 41 2.77 40 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 35 2.77 33 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 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 2.75 36 2.76 25 2.76 62 2.76 19 2.77 42 2.77 38 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.79 55 2.79 53 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 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 40 2.77 36 2.77 58 2.78 51 2.79 53 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- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.14 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.78 53 2.79 60 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.538 0.408 0.327- 69 1.05 71 1.54 66 1.70 66 0.453 0.565 0.301- 69 0.95 65 1.70 62 2.14 49 2.74 67 0.246 0.507 0.329- 70 0.97 68 1.53 68 0.104 0.642 0.329- 70 0.96 67 1.53 69 0.448 0.506 0.323- 66 0.95 65 1.05 70 0.152 0.547 0.318- 68 0.96 67 0.97 71 0.601 0.347 0.375- 65 1.54 72 0.335 0.476 0.395- 73 0.476 0.455 0.399- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660811860 0.663044310 0.000681310 0.411046350 0.913046820 0.000541900 0.410985930 0.663117620 0.000661140 0.160795890 0.913107960 0.000892310 0.910799340 0.412925380 0.000720210 0.911146030 0.162725570 0.001043180 0.661057480 0.412907190 0.000770830 0.161019480 0.163027140 0.000739070 0.910850750 0.913030780 0.001053170 0.910577960 0.663189600 0.000567080 0.660795910 0.912974700 0.000772360 0.160820530 0.663087030 0.000550440 0.661042470 0.162716570 0.000910270 0.411150680 0.412806060 0.000691080 0.411062420 0.162812380 0.000891260 0.160976520 0.412846380 0.000576610 0.744409940 0.745858060 0.079773130 0.744746040 0.495536430 0.079755730 0.494491570 0.746169590 0.079642930 0.994460330 0.495805580 0.079437670 0.494621060 0.995757970 0.079967460 0.244822030 0.246001830 0.079864800 0.244638980 0.996286760 0.079668910 0.995056930 0.245602770 0.079929690 0.494644430 0.495795190 0.079546810 0.244345260 0.745877520 0.079599890 0.244551130 0.495660120 0.079403920 0.994568460 0.745643700 0.079724160 0.744946760 0.245353110 0.079892220 0.744423460 0.995758860 0.080070040 0.494622580 0.245704080 0.079915780 0.994900580 0.995220900 0.080332730 0.328393820 0.328408010 0.157439430 0.077849580 0.578368860 0.156728140 0.077995560 0.328380840 0.157471650 0.827947070 0.578154190 0.157260080 0.578107100 0.078779360 0.157875360 0.577987910 0.828772250 0.157668090 0.327874030 0.079059970 0.157720300 0.827737620 0.829262170 0.157525430 0.578740280 0.578408530 0.157101730 0.579180360 0.328225880 0.157300980 0.328192130 0.578676920 0.156747950 0.828910100 0.327654200 0.157582190 0.327251240 0.830349560 0.156985190 0.077996670 0.078690870 0.157862190 0.078298010 0.828264870 0.157929930 0.828401720 0.078389800 0.157995290 0.412443290 0.410328470 0.235453580 0.411665460 0.160794430 0.237010430 0.160223760 0.410623670 0.235568340 0.661827670 0.161253080 0.237096890 0.161365510 0.661489590 0.235573230 0.910986730 0.911770120 0.237221580 0.909441160 0.662395060 0.235504730 0.661147730 0.911875050 0.237040560 0.161238240 0.161003320 0.237009400 0.910859660 0.411413040 0.236731790 0.911470270 0.161301360 0.237242600 0.662676240 0.411079230 0.236427610 0.411339300 0.912197400 0.236836320 0.411718430 0.664018290 0.234625600 0.161485590 0.912148660 0.236982920 0.661453040 0.661904470 0.236736760 0.537915080 0.407839030 0.327176030 0.453414440 0.565432730 0.300597340 0.246102550 0.507293010 0.329195640 0.104200760 0.641886670 0.328589670 0.448416950 0.506332860 0.323051410 0.151544320 0.546632810 0.318057890 0.601496830 0.347128140 0.374603280 0.335428560 0.475636330 0.394512300 0.476250220 0.455298380 0.399153450 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66081186 0.66304431 0.00068131 0.41104635 0.91304682 0.00054190 0.41098593 0.66311762 0.00066114 0.16079589 0.91310796 0.00089231 0.91079934 0.41292538 0.00072021 0.91114603 0.16272557 0.00104318 0.66105748 0.41290719 0.00077083 0.16101948 0.16302714 0.00073907 0.91085075 0.91303078 0.00105317 0.91057796 0.66318960 0.00056708 0.66079591 0.91297470 0.00077236 0.16082053 0.66308703 0.00055044 0.66104247 0.16271657 0.00091027 0.41115068 0.41280606 0.00069108 0.41106242 0.16281238 0.00089126 0.16097652 0.41284638 0.00057661 0.74440994 0.74585806 0.07977313 0.74474604 0.49553643 0.07975573 0.49449157 0.74616959 0.07964293 0.99446033 0.49580558 0.07943767 0.49462106 0.99575797 0.07996746 0.24482203 0.24600183 0.07986480 0.24463898 0.99628676 0.07966891 0.99505693 0.24560277 0.07992969 0.49464443 0.49579519 0.07954681 0.24434526 0.74587752 0.07959989 0.24455113 0.49566012 0.07940392 0.99456846 0.74564370 0.07972416 0.74494676 0.24535311 0.07989222 0.74442346 0.99575886 0.08007004 0.49462258 0.24570408 0.07991578 0.99490058 0.99522090 0.08033273 0.32839382 0.32840801 0.15743943 0.07784958 0.57836886 0.15672814 0.07799556 0.32838084 0.15747165 0.82794707 0.57815419 0.15726008 0.57810710 0.07877936 0.15787536 0.57798791 0.82877225 0.15766809 0.32787403 0.07905997 0.15772030 0.82773762 0.82926217 0.15752543 0.57874028 0.57840853 0.15710173 0.57918036 0.32822588 0.15730098 0.32819213 0.57867692 0.15674795 0.82891010 0.32765420 0.15758219 0.32725124 0.83034956 0.15698519 0.07799667 0.07869087 0.15786219 0.07829801 0.82826487 0.15792993 0.82840172 0.07838980 0.15799529 0.41244329 0.41032847 0.23545358 0.41166546 0.16079443 0.23701043 0.16022376 0.41062367 0.23556834 0.66182767 0.16125308 0.23709689 0.16136551 0.66148959 0.23557323 0.91098673 0.91177012 0.23722158 0.90944116 0.66239506 0.23550473 0.66114773 0.91187505 0.23704056 0.16123824 0.16100332 0.23700940 0.91085966 0.41141304 0.23673179 0.91147027 0.16130136 0.23724260 0.66267624 0.41107923 0.23642761 0.41133930 0.91219740 0.23683632 0.41171843 0.66401829 0.23462560 0.16148559 0.91214866 0.23698292 0.66145304 0.66190447 0.23673676 0.53791508 0.40783903 0.32717603 0.45341444 0.56543273 0.30059734 0.24610255 0.50729301 0.32919564 0.10420076 0.64188667 0.32858967 0.44841695 0.50633286 0.32305141 0.15154432 0.54663281 0.31805789 0.60149683 0.34712814 0.37460328 0.33542856 0.47563633 0.39451230 0.47625022 0.45529838 0.39915345 position of ions in cartesian coordinates (Angst): 11.00190677 6.36624406 0.01979370 9.61865799 8.76665226 0.01574350 8.23251831 6.36694795 0.01920771 6.84449535 8.76723930 0.02592376 12.38697114 3.96471806 0.02092384 11.00384493 1.56241548 0.03030690 9.61800753 3.96454341 0.02239447 2.68893937 1.56531102 0.02147177 15.15984998 8.76649825 0.03059713 13.77184371 6.36763907 0.01647504 12.38720635 8.76595980 0.02243892 5.45879021 6.36665424 0.01599161 8.23092213 1.56232907 0.02644554 6.84675547 3.96357240 0.02007754 5.45994968 1.56324899 0.02589325 4.07332334 3.96395954 0.01675191 12.38782406 7.16138330 2.31760184 11.00390513 4.75791106 2.31709633 9.61873128 7.16437446 2.31381922 13.77395426 4.76049531 2.30785592 11.00374742 9.56080637 2.32324759 4.07801576 2.36199552 2.32026507 8.23515267 9.56588357 2.31457400 12.39358215 2.35816393 2.32215028 8.23248827 4.76039555 2.31102670 6.84376533 7.16157014 2.31256880 5.45898035 4.75909867 2.30687540 15.16011801 7.15932511 2.31617914 9.61925198 2.35576681 2.32106169 13.77328633 9.56081492 2.32622779 6.84587866 2.35913666 2.32174617 16.54731871 9.55564968 2.33385957 5.46138222 3.15322146 4.57399519 4.06926880 5.55322965 4.55333050 2.68509139 3.15296058 4.57493125 12.38433390 5.55116849 4.56878464 6.84612441 0.75640289 4.58666000 11.00235041 7.95748691 4.58063831 4.07337118 0.75909718 4.58215514 13.77401607 7.96219089 4.57649369 9.62281331 5.55361054 4.56418419 8.24081763 3.15147273 4.56997288 6.84649908 5.55618750 4.55390602 11.00637696 3.14598372 4.57814271 8.23120202 7.97263151 4.56079842 1.30096004 0.75555325 4.58627738 5.45952633 7.95261528 4.58824539 9.61895607 0.75266252 4.59014426 6.84735211 3.93978373 6.84049441 5.45544912 1.54387357 6.88572466 4.05265608 3.94261811 6.84382847 8.23151478 1.54827731 6.88823653 5.45597702 6.35131636 6.84397053 15.15436917 8.75439398 6.89185908 13.75483563 6.36001027 6.84198044 12.38501109 8.75540147 6.88660001 2.68014580 1.54587923 6.88569474 12.37925632 3.95019727 6.87762950 10.99954471 1.54874088 6.89246976 9.62582135 3.94699218 6.86879233 9.61719718 8.75849652 6.88066635 8.24563228 6.37559577 6.81643960 6.84682415 8.75802854 6.88492543 11.00269683 6.35529985 6.87777389 8.22464509 3.91588128 9.50525282 8.16140769 5.42902293 8.73307777 5.54066713 4.87079229 9.56392736 4.71352942 6.16309821 9.54632247 7.77838390 4.86157338 9.38542266 4.71038776 5.24851481 9.24034886 8.59302180 3.33296346 10.88312883 6.35552838 4.56683953 11.46153388 7.80406151 4.37156396 11.59637048 -------------------------------------------------------------------------------------------------------- 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) : 0.4227587E+04 (-0.2538625E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14413.742528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005096 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740007 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403912.30614093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85840192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00040492 eigenvalues EBANDS = 2470.93693962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.58670791 eV energy without entropy = 4227.58630299 energy(sigma->0) = 4227.58657294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4330353E+04 (-0.3930423E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14413.742528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005096 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740007 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403912.30614093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85840192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00123104 eigenvalues EBANDS = -1859.41645713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.76586272 eV energy without entropy = -102.76709376 energy(sigma->0) = -102.76627307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3238219E+03 (-0.3024966E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14413.742528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005096 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740007 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403912.30614093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85840192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00965787 eigenvalues EBANDS = -2183.24680731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.58778607 eV energy without entropy = -426.59744394 energy(sigma->0) = -426.59100536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8557817E+01 (-0.8452255E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14413.742528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005096 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740007 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403912.30614093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85840192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01044556 eigenvalues EBANDS = -2191.80541228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14560334 eV energy without entropy = -435.15604891 energy(sigma->0) = -435.14908520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2905984E+00 (-0.2898990E+00) number of electron 674.0000009 magnetization 69.8672709 augmentation part 188.3199460 magnetization 53.6658596 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14413.742528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98848E+01 rms(broyden)= 0.98844E+01 rms(prec ) = 0.99620E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740007 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403912.30614093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85840192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01045978 eigenvalues EBANDS = -2192.09602492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.43620177 eV energy without entropy = -435.44666155 energy(sigma->0) = -435.43968836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.4672655E+02 (-0.1126025E+02) number of electron 674.0000009 magnetization 67.2893178 augmentation part 199.4490047 magnetization 50.4007204 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.867496 electrons x Angstroem Tr[quadrupol] -14400.773456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022016 eV added-field ion interaction 9.925703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73284E+01 rms(broyden)= 0.73279E+01 rms(prec ) = 0.79186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55599082 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403074.73475747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.53366589 PAW double counting = 52015.06812252 -50307.02049875 entropy T*S EENTRO = 0.00680008 eigenvalues EBANDS = -2907.70675579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.70965409 eV energy without entropy = -388.71645416 energy(sigma->0) = -388.71192078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.4341012E+03 (-0.4593284E+02) number of electron 674.0000008 magnetization 65.8429474 augmentation part 181.4945583 magnetization 46.0406440 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.641551 electrons x Angstroem Tr[quadrupol] -14419.961713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.290453 eV added-field ion interaction -75.991161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15493E+02 rms(broyden)= 0.15493E+02 rms(prec ) = 0.20770E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5756 1.0221 0.1292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.37068993 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403845.89328675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.72797846 PAW double counting = 55672.21371026 -53995.26057369 entropy T*S EENTRO = 0.01023878 eigenvalues EBANDS = -2444.56739279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -822.81085719 eV energy without entropy = -822.82109597 energy(sigma->0) = -822.81427012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9922 total energy-change (2. order) : 0.3283948E+03 (-0.1018678E+02) number of electron 674.0000009 magnetization 62.9213621 augmentation part 195.2672301 magnetization 51.2251146 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.267651 electrons x Angstroem Tr[quadrupol] -14416.950444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047011 eV added-field ion interaction 29.632965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90968E+01 rms(broyden)= 0.90965E+01 rms(prec ) = 0.10162E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6065 1.3457 0.3098 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.23825738 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403684.56917534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31764199 PAW double counting = 57572.53483090 -55919.35042823 entropy T*S EENTRO = -0.00376654 eigenvalues EBANDS = -2360.17114958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.41601081 eV energy without entropy = -494.41224427 energy(sigma->0) = -494.41475530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) : 0.5089876E+02 (-0.6598335E+01) number of electron 674.0000009 magnetization 60.2406653 augmentation part 198.8042896 magnetization 48.6380942 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.275138 electrons x Angstroem Tr[quadrupol] -14397.541047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047568 eV added-field ion interaction -37.417037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68237E+01 rms(broyden)= 0.68235E+01 rms(prec ) = 0.95071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.7027 0.6564 0.3580 0.1182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.18769873 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403061.58981056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.05803122 PAW double counting = 60350.63234130 -58727.83971669 entropy T*S EENTRO = -0.00427714 eigenvalues EBANDS = -2839.54929442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.51724894 eV energy without entropy = -443.51297179 energy(sigma->0) = -443.51582322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) : 0.7185305E+02 (-0.3715906E+01) number of electron 674.0000009 magnetization 58.0963954 augmentation part 199.7431868 magnetization 42.9461166 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.792324 electrons x Angstroem Tr[quadrupol] -14426.901154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.093980 eV added-field ion interaction -63.288334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23995E+01 rms(broyden)= 0.23994E+01 rms(prec ) = 0.30044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 1.7754 0.6651 0.6651 0.3300 0.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.26998924 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403765.67562758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.78544936 PAW double counting = 60832.58234542 -59204.68588941 entropy T*S EENTRO = -0.01737983 eigenvalues EBANDS = -2046.51086308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.66419727 eV energy without entropy = -371.64681744 energy(sigma->0) = -371.65840399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) :-0.1323100E+01 (-0.1561336E+01) number of electron 674.0000009 magnetization 56.5335101 augmentation part 201.1942656 magnetization 40.1962752 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.531341 electrons x Angstroem Tr[quadrupol] -14424.257895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008259 eV added-field ion interaction -18.762060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32211E+01 rms(broyden)= 0.32206E+01 rms(prec ) = 0.37706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7031 2.1061 0.6859 0.5081 0.5081 0.1201 0.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.88198448 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403630.39717998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19131722 PAW double counting = 61390.05589454 -59766.83595088 entropy T*S EENTRO = -0.01108057 eigenvalues EBANDS = -2222.46006103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.98729760 eV energy without entropy = -372.97621703 energy(sigma->0) = -372.98360407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10076 total energy-change (2. order) : 0.1000934E+01 (-0.4219604E+00) number of electron 674.0000010 magnetization 55.3529119 augmentation part 201.2193722 magnetization 37.7414313 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.050540 electrons x Angstroem Tr[quadrupol] -14423.450742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction 2.086195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23683E+01 rms(broyden)= 0.23682E+01 rms(prec ) = 0.30570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6551 2.1536 0.6640 0.5135 0.5135 0.1199 0.3107 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73842375 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403607.58403756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70388069 PAW double counting = 61986.00104202 -60368.36425646 entropy T*S EENTRO = 0.00768035 eigenvalues EBANDS = -2259.07687462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.98636322 eV energy without entropy = -371.99404357 energy(sigma->0) = -371.98892334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) :-0.1590717E+01 (-0.2585826E+00) number of electron 674.0000009 magnetization 53.9657837 augmentation part 200.9961253 magnetization 38.4889738 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.106844 electrons x Angstroem Tr[quadrupol] -14419.683439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction 4.091519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15180E+01 rms(broyden)= 0.15179E+01 rms(prec ) = 0.16410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6619 2.1001 0.6461 0.6461 0.6018 0.6018 0.1199 0.2898 0.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.74348840 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403548.51015335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.35293261 PAW double counting = 62235.86570478 -60620.70451558 entropy T*S EENTRO = -0.00950466 eigenvalues EBANDS = -2315.90281128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.57708046 eV energy without entropy = -373.56757581 energy(sigma->0) = -373.57391225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.4448051E+01 (-0.1619069E+00) number of electron 674.0000009 magnetization 52.8751044 augmentation part 200.8479109 magnetization 37.1081564 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.096596 electrons x Angstroem Tr[quadrupol] -14416.106512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 3.122670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14766E+01 rms(broyden)= 0.14765E+01 rms(prec ) = 0.16704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6436 2.0068 0.8512 0.8512 0.5517 0.5517 0.1199 0.3134 0.3134 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77470097 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403491.14439401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.15714394 PAW double counting = 62148.91027868 -60532.08253941 entropy T*S EENTRO = -0.00253473 eigenvalues EBANDS = -2375.22556558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.02513153 eV energy without entropy = -378.02259680 energy(sigma->0) = -378.02428662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) :-0.1990755E+01 (-0.8326819E-01) number of electron 674.0000009 magnetization 50.6608709 augmentation part 200.7563850 magnetization 34.6623755 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.070248 electrons x Angstroem Tr[quadrupol] -14415.599834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 1.642125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12238E+01 rms(broyden)= 0.12238E+01 rms(prec ) = 0.14487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 1.9228 1.1670 1.1670 0.5205 0.5205 0.1199 0.4129 0.4129 0.3096 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29428430 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403486.00257356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.79112510 PAW double counting = 61994.52930470 -60374.98460283 entropy T*S EENTRO = -0.00568082 eigenvalues EBANDS = -2382.22552252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.01588702 eV energy without entropy = -380.01020620 energy(sigma->0) = -380.01399341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.6739982E+01 (-0.2074793E+00) number of electron 674.0000009 magnetization 47.5272567 augmentation part 200.4761080 magnetization 32.2203300 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.156785 electrons x Angstroem Tr[quadrupol] -14414.919254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000719 eV added-field ion interaction 1.793904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12735E+01 rms(broyden)= 0.12735E+01 rms(prec ) = 0.14685E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.9261 1.4352 1.4352 0.5493 0.5493 0.6444 0.1199 0.3792 0.2854 0.2854 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.44548801 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403491.53834965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.30269243 PAW double counting = 61973.34557481 -60352.03843158 entropy T*S EENTRO = -0.00865286 eigenvalues EBANDS = -2380.85196850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.75586872 eV energy without entropy = -386.74721586 energy(sigma->0) = -386.75298443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11366 total energy-change (2. order) :-0.4636984E+01 (-0.1975473E+00) number of electron 674.0000009 magnetization 45.9219660 augmentation part 200.2653353 magnetization 31.1625042 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.300955 electrons x Angstroem Tr[quadrupol] -14414.389186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002650 eV added-field ion interaction 1.647590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90171E+00 rms(broyden)= 0.90169E+00 rms(prec ) = 0.10283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 2.0300 1.8003 1.1537 0.7832 0.5741 0.5741 0.4462 0.1199 0.3193 0.3193 0.2778 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29724412 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403495.58814056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.94207161 PAW double counting = 62057.87664647 -60436.29408376 entropy T*S EENTRO = -0.00845973 eigenvalues EBANDS = -2378.20590995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.39285318 eV energy without entropy = -391.38439346 energy(sigma->0) = -391.39003327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.2443037E+01 (-0.4483447E-01) number of electron 674.0000009 magnetization 44.4840999 augmentation part 200.2749983 magnetization 30.1235230 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.269248 electrons x Angstroem Tr[quadrupol] -14414.126430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002121 eV added-field ion interaction 9.507345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90823E+00 rms(broyden)= 0.90823E+00 rms(prec ) = 0.10721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 2.0390 2.0390 0.9060 0.9060 0.5951 0.5951 0.1199 0.4720 0.3954 0.3954 0.3051 0.2366 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.15752736 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403486.13682814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.10169144 PAW double counting = 62047.51749542 -60426.00965949 entropy T*S EENTRO = -0.01360426 eigenvalues EBANDS = -2396.04029122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.83589028 eV energy without entropy = -393.82228602 energy(sigma->0) = -393.83135553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) :-0.1708136E+01 (-0.3344560E-01) number of electron 674.0000009 magnetization 42.3646525 augmentation part 200.2917571 magnetization 28.6121700 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.246743 electrons x Angstroem Tr[quadrupol] -14414.043089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001781 eV added-field ion interaction 10.921230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86204E+00 rms(broyden)= 0.86204E+00 rms(prec ) = 0.10246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 2.2898 1.9717 1.0266 1.0266 0.5575 0.5575 0.6635 0.6635 0.1199 0.3725 0.2910 0.2910 0.2491 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.57175274 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403480.68733184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.94208745 PAW double counting = 62001.91501520 -60380.19915068 entropy T*S EENTRO = -0.01731032 eigenvalues EBANDS = -2403.65686779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.54402663 eV energy without entropy = -395.52671631 energy(sigma->0) = -395.53825652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.2062093E+01 (-0.4788322E-01) number of electron 674.0000009 magnetization 38.8047868 augmentation part 200.2852314 magnetization 25.9836909 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.305932 electrons x Angstroem Tr[quadrupol] -14413.948839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002738 eV added-field ion interaction 7.151555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74808E+00 rms(broyden)= 0.74807E+00 rms(prec ) = 0.83846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7610 2.7240 1.9127 1.2566 1.2566 0.6978 0.6978 0.5539 0.5539 0.1199 0.3770 0.2935 0.2935 0.2680 0.1989 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80112074 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403484.40333624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.40341698 PAW double counting = 61944.55374169 -60322.49679251 entropy T*S EENTRO = -0.01059420 eigenvalues EBANDS = -2397.04145434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.60611926 eV energy without entropy = -397.59552507 energy(sigma->0) = -397.60258786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12130 total energy-change (2. order) :-0.3227927E+01 (-0.8710547E-01) number of electron 674.0000009 magnetization 34.2588476 augmentation part 200.3003159 magnetization 22.6991839 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.273932 electrons x Angstroem Tr[quadrupol] -14414.259785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002195 eV added-field ion interaction 11.307378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64134E+00 rms(broyden)= 0.64134E+00 rms(prec ) = 0.71182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8335 3.3549 2.1247 1.4759 1.4759 0.7450 0.7450 0.5621 0.5621 0.5298 0.1199 0.3434 0.3434 0.3026 0.2481 0.1985 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.95748646 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403486.64865126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.01926130 PAW double counting = 61863.22749627 -60240.72341558 entropy T*S EENTRO = -0.00867519 eigenvalues EBANDS = -2400.24532649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.83404586 eV energy without entropy = -400.82537068 energy(sigma->0) = -400.83115413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12531 total energy-change (2. order) :-0.3906254E+01 (-0.1068072E+00) number of electron 674.0000009 magnetization 28.2460353 augmentation part 200.1980877 magnetization 18.2308880 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.223546 electrons x Angstroem Tr[quadrupol] -14414.920279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001462 eV added-field ion interaction 9.227553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57050E+00 rms(broyden)= 0.57049E+00 rms(prec ) = 0.62141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 4.5969 2.2867 1.5909 1.5909 0.7869 0.7869 0.5649 0.5649 0.5427 0.1199 0.3822 0.3822 0.3015 0.3015 0.2506 0.2004 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.87839470 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403500.74339277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.00028890 PAW double counting = 61742.87855131 -60119.41678072 entropy T*S EENTRO = -0.01557352 eigenvalues EBANDS = -2385.90956621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.74029969 eV energy without entropy = -404.72472617 energy(sigma->0) = -404.73510851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13107 total energy-change (2. order) :-0.4236620E+01 (-0.1453572E+00) number of electron 674.0000009 magnetization 25.0917863 augmentation part 200.0213576 magnetization 17.3408193 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.103283 electrons x Angstroem Tr[quadrupol] -14416.249279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction 2.106224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48509E+00 rms(broyden)= 0.48508E+00 rms(prec ) = 0.50942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 5.0261 2.3157 1.6345 1.6345 0.7970 0.7970 0.5652 0.5652 0.5001 0.5001 0.1199 0.3713 0.2982 0.2982 0.2924 0.2422 0.2005 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.75821543 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403527.54459616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61838362 PAW double counting = 61591.58353746 -59966.92958956 entropy T*S EENTRO = -0.02337375 eigenvalues EBANDS = -2354.02727513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.97691947 eV energy without entropy = -408.95354572 energy(sigma->0) = -408.96912822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.1871198E+01 (-0.4033186E-01) number of electron 674.0000009 magnetization 24.2194076 augmentation part 199.9684375 magnetization 17.9105858 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.023274 electrons x Angstroem Tr[quadrupol] -14417.504445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.266301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48717E+00 rms(broyden)= 0.48717E+00 rms(prec ) = 0.50672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 5.0338 2.3165 1.6360 1.6360 0.7965 0.7965 0.5653 0.5653 0.4988 0.4988 0.1199 0.3721 0.2979 0.2979 0.2926 0.2419 0.2006 0.1981 0.0163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38598665 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403544.13618352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05332749 PAW double counting = 61534.89131657 -59910.03041663 entropy T*S EENTRO = -0.03057867 eigenvalues EBANDS = -2335.56934781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84811731 eV energy without entropy = -410.81753864 energy(sigma->0) = -410.83792442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.4016293E+00 (-0.4519495E-02) number of electron 674.0000009 magnetization 25.3456486 augmentation part 199.9582900 magnetization 19.4920024 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.061786 electrons x Angstroem Tr[quadrupol] -14417.965000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -0.338248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48075E+00 rms(broyden)= 0.48075E+00 rms(prec ) = 0.49636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8634 4.9375 2.2777 1.6030 1.6030 0.7222 0.8118 0.8118 0.5643 0.5643 0.5546 0.5546 0.1199 0.3661 0.3169 0.3169 0.2997 0.2456 0.2040 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.31394426 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403549.32651660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70276597 PAW double counting = 61522.89261566 -59898.04643324 entropy T*S EENTRO = -0.03127997 eigenvalues EBANDS = -2330.34262134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.24974665 eV energy without entropy = -411.21846667 energy(sigma->0) = -411.23931999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) : 0.3402990E+00 (-0.3166661E-02) number of electron 674.0000009 magnetization 27.9295106 augmentation part 199.9802512 magnetization 21.3987267 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.016730 electrons x Angstroem Tr[quadrupol] -14417.438224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.041672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47219E+00 rms(broyden)= 0.47218E+00 rms(prec ) = 0.49153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 5.0871 1.9313 2.1991 1.5723 1.5723 0.8502 0.8502 0.5631 0.5631 0.6307 0.6307 0.1199 0.4170 0.3378 0.3378 0.2994 0.2767 0.2480 0.2003 0.1991 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61062353 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403542.16841777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00510134 PAW double counting = 61540.44217312 -59915.62562101 entropy T*S EENTRO = -0.02955307 eigenvalues EBANDS = -2337.73153243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.90944768 eV energy without entropy = -410.87989461 energy(sigma->0) = -410.89959666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11979 total energy-change (2. order) : 0.5535995E+00 (-0.1209732E-01) number of electron 674.0000009 magnetization 30.7865912 augmentation part 200.0379957 magnetization 22.6690217 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.069561 electrons x Angstroem Tr[quadrupol] -14416.352574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 0.173270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42911E+00 rms(broyden)= 0.42911E+00 rms(prec ) = 0.44047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0341 5.8363 3.9772 2.1307 1.5686 1.5686 1.0519 1.0519 0.5628 0.5628 0.6866 0.6866 0.5518 0.1199 0.3424 0.3424 0.3226 0.3140 0.2545 0.2453 0.1996 0.1996 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82543168 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403526.00786769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61310638 PAW double counting = 61586.10787816 -59961.51686874 entropy T*S EENTRO = -0.01596465 eigenvalues EBANDS = -2353.94934193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35584816 eV energy without entropy = -410.33988351 energy(sigma->0) = -410.35052661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13670 total energy-change (2. order) :-0.4895875E+00 (-0.2115006E-01) number of electron 674.0000009 magnetization 34.0956721 augmentation part 200.0794202 magnetization 24.6786335 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.106573 electrons x Angstroem Tr[quadrupol] -14415.679719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction 2.173298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54075E+00 rms(broyden)= 0.54074E+00 rms(prec ) = 0.54845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 5.7548 5.3686 2.1451 1.5638 1.5638 1.0931 1.0931 0.5629 0.5629 0.6908 0.6908 0.5360 0.1199 0.3642 0.3279 0.3279 0.3073 0.2584 0.2459 0.2229 0.1987 0.2003 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82526908 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403513.93332164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60240952 PAW double counting = 61603.65551207 -59979.23142180 entropy T*S EENTRO = -0.01032674 eigenvalues EBANDS = -2368.34133472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84543562 eV energy without entropy = -410.83510888 energy(sigma->0) = -410.84199337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11456 total energy-change (2. order) : 0.3658432E+00 (-0.7786702E-02) number of electron 674.0000009 magnetization 21.5663181 augmentation part 200.0879179 magnetization 11.3500486 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.185736 electrons x Angstroem Tr[quadrupol] -14414.747461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001009 eV added-field ion interaction 5.450152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67622E+00 rms(broyden)= 0.67621E+00 rms(prec ) = 0.68785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 7.6983 2.1447 1.6249 1.6249 1.6432 1.6432 1.0839 1.0839 0.5630 0.5630 0.6810 0.6810 0.6303 0.1199 0.3878 0.3366 0.3366 0.3012 0.3012 0.2523 0.2437 0.1996 0.1996 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10144680 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403499.56787456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.25251939 PAW double counting = 61622.05545650 -59997.62693210 entropy T*S EENTRO = -0.00456069 eigenvalues EBANDS = -2386.27742638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47959243 eV energy without entropy = -410.47503173 energy(sigma->0) = -410.47807220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15429 total energy-change (2. order) :-0.1423522E+01 (-0.1181594E+00) number of electron 674.0000009 magnetization 15.3300763 augmentation part 200.0316095 magnetization 9.4539405 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.214392 electrons x Angstroem Tr[quadrupol] -14419.290432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction -6.930674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57725E+00 rms(broyden)= 0.57722E+00 rms(prec ) = 0.59809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1557 10.7282 1.9740 1.9740 2.1556 1.7658 1.7658 1.0804 1.0804 0.5631 0.5631 0.6906 0.6906 0.5330 0.5330 0.1199 0.3537 0.3537 0.3103 0.3103 0.2811 0.2515 0.2423 0.1995 0.1995 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.72028509 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403563.93154832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49858936 PAW double counting = 61502.88805815 -59878.31415013 entropy T*S EENTRO = -0.02936741 eigenvalues EBANDS = -2309.32276023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90311488 eV energy without entropy = -411.87374746 energy(sigma->0) = -411.89332574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14105 total energy-change (2. order) :-0.5853138E+00 (-0.3100120E-01) number of electron 674.0000009 magnetization 8.6203775 augmentation part 199.9498353 magnetization 5.7141712 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.405364 electrons x Angstroem Tr[quadrupol] -14421.629194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004807 eV added-field ion interaction -11.894815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66702E+00 rms(broyden)= 0.66700E+00 rms(prec ) = 0.69481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 13.3859 2.0551 2.0551 2.1410 1.8351 1.8351 1.0700 1.0700 0.5631 0.5631 0.6915 0.6915 0.5652 0.5652 0.1199 0.3571 0.3571 0.3149 0.3149 0.3007 0.2528 0.2428 0.1995 0.1995 0.1720 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.75268124 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403595.12821560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93745331 PAW double counting = 61448.11175037 -59823.58644351 entropy T*S EENTRO = -0.01612812 eigenvalues EBANDS = -2273.14730496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48842865 eV energy without entropy = -412.47230054 energy(sigma->0) = -412.48305262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13200 total energy-change (2. order) :-0.1017282E+01 (-0.2398547E-01) number of electron 674.0000009 magnetization 5.5535313 augmentation part 199.9075290 magnetization 4.3863822 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.586351 electrons x Angstroem Tr[quadrupol] -14424.201792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010058 eV added-field ion interaction -8.458345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46460E+00 rms(broyden)= 0.46459E+00 rms(prec ) = 0.47734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 14.3982 2.1018 2.1018 2.1382 1.8424 1.8424 1.0463 1.0463 0.5631 0.5631 0.6403 0.6403 0.5744 0.5744 0.4196 0.1199 0.3617 0.3221 0.3221 0.3031 0.2734 0.2452 0.2428 0.1996 0.1996 0.1741 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.18390021 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403619.09404748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87402844 PAW double counting = 61405.04664346 -59780.76730913 entropy T*S EENTRO = 0.01531449 eigenvalues EBANDS = -2252.35201880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50571020 eV energy without entropy = -413.52102469 energy(sigma->0) = -413.51081503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.7295573E+00 (-0.5184563E-02) number of electron 674.0000009 magnetization 4.8377022 augmentation part 199.9485137 magnetization 3.9307164 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.601423 electrons x Angstroem Tr[quadrupol] -14423.687349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010582 eV added-field ion interaction -30.208836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35388E+00 rms(broyden)= 0.35388E+00 rms(prec ) = 0.37113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 15.0264 2.1138 2.1138 2.1087 1.8855 1.8855 1.0449 1.0449 0.5630 0.5630 0.5812 0.5812 0.6990 0.6178 0.6178 0.5448 0.1199 0.3567 0.3567 0.3160 0.3160 0.2923 0.2516 0.2428 0.1995 0.1995 0.1729 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.43288594 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403619.85466655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09811028 PAW double counting = 61393.67707250 -59769.67170118 entropy T*S EENTRO = 0.00899027 eigenvalues EBANDS = -2229.51373735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23526746 eV energy without entropy = -414.24425773 energy(sigma->0) = -414.23826422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10473 total energy-change (2. order) :-0.2101437E+00 (-0.2031461E-02) number of electron 674.0000009 magnetization 4.0669105 augmentation part 199.9931460 magnetization 3.2999827 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.589108 electrons x Angstroem Tr[quadrupol] -14423.078713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010153 eV added-field ion interaction -40.136314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32313E+00 rms(broyden)= 0.32313E+00 rms(prec ) = 0.34552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 18.0419 2.1947 2.1947 2.0801 2.0801 1.7529 1.2484 1.2484 0.8561 0.8561 0.5630 0.5630 0.6799 0.6799 0.6157 0.6157 0.1199 0.3562 0.3562 0.3284 0.3284 0.3117 0.2867 0.2511 0.2425 0.1995 0.1995 0.1730 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.50583667 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403610.46116610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83874848 PAW double counting = 61408.07856712 -59784.44831753 entropy T*S EENTRO = 0.00494604 eigenvalues EBANDS = -2228.55180442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44541112 eV energy without entropy = -414.45035716 energy(sigma->0) = -414.44705980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11566 total energy-change (2. order) :-0.4333340E+00 (-0.4558451E-02) number of electron 674.0000009 magnetization 2.8092565 augmentation part 200.0719191 magnetization 2.1990792 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.625068 electrons x Angstroem Tr[quadrupol] -14423.881180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011430 eV added-field ion interaction -22.071642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26568E+00 rms(broyden)= 0.26568E+00 rms(prec ) = 0.28549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 20.6626 2.1601 2.1601 2.2903 2.2903 1.4192 1.4192 1.4098 0.8899 0.8899 0.5631 0.5631 0.6798 0.6798 0.5778 0.5778 0.4965 0.1199 0.3715 0.3336 0.3336 0.2981 0.2981 0.2605 0.2508 0.2422 0.1995 0.1995 0.1730 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.56923083 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403588.20020230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21192075 PAW double counting = 61460.83929829 -59838.23019951 entropy T*S EENTRO = 0.00272269 eigenvalues EBANDS = -2267.65929452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87874516 eV energy without entropy = -414.88146785 energy(sigma->0) = -414.87965272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.1558280E+00 (-0.2412254E-02) number of electron 674.0000009 magnetization 2.3742927 augmentation part 200.1084335 magnetization 2.0254659 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.599615 electrons x Angstroem Tr[quadrupol] -14423.343869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010518 eV added-field ion interaction -33.696077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22917E+00 rms(broyden)= 0.22917E+00 rms(prec ) = 0.25836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 21.6175 2.3817 2.3817 2.1052 2.1052 1.4904 1.4904 1.2978 0.9545 0.9545 0.5630 0.5630 0.6928 0.6928 0.6009 0.6009 0.5664 0.1199 0.3805 0.3440 0.3440 0.3078 0.3078 0.2867 0.2512 0.2426 0.1995 0.1995 0.2250 0.1730 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.94570853 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403579.13916039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90314650 PAW double counting = 61479.21334705 -59857.09774335 entropy T*S EENTRO = 0.00110614 eigenvalues EBANDS = -2264.44875624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03457314 eV energy without entropy = -415.03567928 energy(sigma->0) = -415.03494185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.1213981E+00 (-0.1008360E-02) number of electron 674.0000009 magnetization 2.1113544 augmentation part 200.1270923 magnetization 1.8559186 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.569764 electrons x Angstroem Tr[quadrupol] -14422.784259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009497 eV added-field ion interaction -38.818361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20673E+00 rms(broyden)= 0.20673E+00 rms(prec ) = 0.23855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 22.3845 2.4451 2.4451 1.9968 1.9968 1.5860 1.5860 1.2544 1.0510 1.0510 0.7261 0.7261 0.5630 0.5630 0.6155 0.6155 0.5884 0.4224 0.1199 0.3563 0.3563 0.3142 0.3142 0.2911 0.2570 0.2503 0.2422 0.1995 0.1995 0.1730 0.1639 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.82444549 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403569.20360514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67645694 PAW double counting = 61488.57403506 -59866.67428866 entropy T*S EENTRO = -0.00005169 eigenvalues EBANDS = -2268.94074182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15597120 eV energy without entropy = -415.15591952 energy(sigma->0) = -415.15595397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10471 total energy-change (2. order) :-0.1390088E+00 (-0.8058424E-03) number of electron 674.0000009 magnetization 1.9844471 augmentation part 200.1397799 magnetization 1.7689688 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.589866 electrons x Angstroem Tr[quadrupol] -14423.401837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010179 eV added-field ion interaction -20.828610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13982E+00 rms(broyden)= 0.13982E+00 rms(prec ) = 0.15021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 23.0669 2.4157 2.4157 1.9286 1.9286 1.5903 1.5903 1.5206 1.0989 1.0989 0.6988 0.6988 0.5630 0.5630 0.6495 0.6495 0.5595 0.5595 0.1199 0.3637 0.3637 0.3268 0.3268 0.3111 0.2869 0.2516 0.2418 0.2418 0.1995 0.1995 0.1730 0.1637 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.81351491 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403555.06191220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41079670 PAW double counting = 61496.54626048 -59874.81659393 entropy T*S EENTRO = -0.00058743 eigenvalues EBANDS = -2300.77423711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29497995 eV energy without entropy = -415.29439252 energy(sigma->0) = -415.29478414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) :-0.2543666E+00 (-0.3912296E-03) number of electron 674.0000009 magnetization 2.0026480 augmentation part 200.1436726 magnetization 1.8056691 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.543430 electrons x Angstroem Tr[quadrupol] -14422.586486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008640 eV added-field ion interaction -27.295901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14532E+00 rms(broyden)= 0.14532E+00 rms(prec ) = 0.16833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 23.2833 2.6130 2.6130 1.8991 1.8991 1.8239 1.4809 1.4809 1.1416 1.1416 0.7196 0.7196 0.5630 0.5630 0.7094 0.7094 0.5771 0.5771 0.4623 0.1199 0.3606 0.3454 0.3454 0.3094 0.3094 0.2858 0.2520 0.2426 0.2449 0.1995 0.1995 0.1730 0.1639 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.34776330 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403544.01995846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09933695 PAW double counting = 61491.39594023 -59869.61326971 entropy T*S EENTRO = -0.00080890 eigenvalues EBANDS = -2305.34612861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54934659 eV energy without entropy = -415.54853769 energy(sigma->0) = -415.54907696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.8096741E-01 (-0.7321483E-03) number of electron 674.0000009 magnetization 2.1022777 augmentation part 200.1561319 magnetization 1.8805635 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.484938 electrons x Angstroem Tr[quadrupol] -14421.589493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006880 eV added-field ion interaction -28.698528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10783E+00 rms(broyden)= 0.10782E+00 rms(prec ) = 0.12350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 23.2464 2.8974 2.8974 1.8997 1.8997 2.0584 1.4854 1.4854 1.1124 1.1124 0.7987 0.7987 0.7794 0.7794 0.5630 0.5630 0.6104 0.6104 0.5571 0.1199 0.3902 0.3505 0.3505 0.3112 0.3112 0.3019 0.2821 0.2519 0.2424 0.2424 0.1995 0.1995 0.1730 0.1639 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.94689544 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403521.63503257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89718355 PAW double counting = 61493.88926215 -59872.14499708 entropy T*S EENTRO = -0.00113047 eigenvalues EBANDS = -2326.17027364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63031400 eV energy without entropy = -415.62918353 energy(sigma->0) = -415.62993718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12203 total energy-change (2. order) :-0.1749445E+00 (-0.1108701E-02) number of electron 674.0000009 magnetization 2.0617851 augmentation part 200.1800562 magnetization 1.7876187 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.417777 electrons x Angstroem Tr[quadrupol] -14420.283491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005106 eV added-field ion interaction -24.723958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74488E-01 rms(broyden)= 0.74484E-01 rms(prec ) = 0.77785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 23.2608 3.0527 3.0527 2.2041 1.9078 1.9078 1.4929 1.4929 1.1450 1.1450 0.8289 0.8289 0.7777 0.7777 0.5630 0.5630 0.6262 0.6262 0.5605 0.1199 0.3976 0.3524 0.3524 0.3120 0.3120 0.2955 0.2848 0.2848 0.2519 0.2421 0.2460 0.1995 0.1995 0.1730 0.1639 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.92323956 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403485.89637698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57094907 PAW double counting = 61502.25116450 -59880.59720420 entropy T*S EENTRO = -0.00098173 eigenvalues EBANDS = -2365.64382734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80525850 eV energy without entropy = -415.80427677 energy(sigma->0) = -415.80493126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11579 total energy-change (2. order) :-0.8031140E-01 (-0.6615085E-03) number of electron 674.0000009 magnetization 1.6374606 augmentation part 200.1974706 magnetization 1.3388002 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.356061 electrons x Angstroem Tr[quadrupol] -14419.155066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003709 eV added-field ion interaction -20.009245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67323E-01 rms(broyden)= 0.67322E-01 rms(prec ) = 0.74238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 23.3891 3.4083 3.4083 2.2146 1.9368 1.9368 1.4648 1.4648 1.2801 1.2801 0.9362 0.9362 0.7188 0.7188 0.5630 0.5630 0.6728 0.6728 0.5653 0.5653 0.1199 0.4053 0.3562 0.3562 0.3341 0.3147 0.3147 0.2877 0.1995 0.1995 0.2675 0.2515 0.2427 0.2404 0.1730 0.1639 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.63934961 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403453.91931273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38900124 PAW double counting = 61504.94851846 -59883.27425790 entropy T*S EENTRO = -0.00053758 eigenvalues EBANDS = -2402.25610961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88556990 eV energy without entropy = -415.88503232 energy(sigma->0) = -415.88539071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.3311794E-01 (-0.5979001E-03) number of electron 674.0000009 magnetization 1.1964797 augmentation part 200.2118721 magnetization 0.9539367 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.296924 electrons x Angstroem Tr[quadrupol] -14418.238513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002579 eV added-field ion interaction -15.800050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53505E-01 rms(broyden)= 0.53503E-01 rms(prec ) = 0.55513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 23.4266 3.8133 3.8133 1.9524 1.9524 2.0103 2.0103 1.4079 1.4079 1.0477 1.0477 0.9171 0.7369 0.7369 0.5630 0.5630 0.7172 0.6654 0.6654 0.5820 0.1199 0.3866 0.3649 0.3649 0.3570 0.3151 0.3151 0.2973 0.2841 0.1995 0.1995 0.2514 0.2435 0.2414 0.2312 0.1730 0.1639 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.84967433 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403427.16197037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27702696 PAW double counting = 61511.20467821 -59889.53941189 entropy T*S EENTRO = -0.00073179 eigenvalues EBANDS = -2433.13573192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91868785 eV energy without entropy = -415.91795606 energy(sigma->0) = -415.91844392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.8591609E-01 (-0.6230788E-03) number of electron 674.0000009 magnetization 0.9225550 augmentation part 200.2273498 magnetization 0.7433630 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.238918 electrons x Angstroem Tr[quadrupol] -14417.297902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001670 eV added-field ion interaction -12.000592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53209E-01 rms(broyden)= 0.53207E-01 rms(prec ) = 0.57300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 23.4676 4.7636 3.3803 2.1976 2.1976 1.9568 1.9568 1.3865 1.3865 1.1472 1.1472 0.7501 0.7501 0.7978 0.7978 0.5630 0.5630 0.6346 0.6346 0.5998 0.4434 0.4434 0.1199 0.3554 0.3554 0.3219 0.3151 0.3151 0.2875 0.2685 0.2517 0.2426 0.2412 0.1995 0.1995 0.1730 0.1639 0.1663 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65004183 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403400.90709860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10849831 PAW double counting = 61524.77788936 -59903.21255398 entropy T*S EENTRO = -0.00160649 eigenvalues EBANDS = -2463.00755297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00460394 eV energy without entropy = -416.00299745 energy(sigma->0) = -416.00406844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11162 total energy-change (2. order) :-0.6433149E-01 (-0.3325417E-03) number of electron 674.0000009 magnetization 0.5321721 augmentation part 200.2367886 magnetization 0.3994824 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.209057 electrons x Angstroem Tr[quadrupol] -14416.697083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001279 eV added-field ion interaction -9.876938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51802E-01 rms(broyden)= 0.51801E-01 rms(prec ) = 0.54979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 23.7703 6.6494 2.5492 2.5492 2.4357 1.9575 1.9575 1.4125 1.4125 1.1990 1.1990 0.8657 0.8657 0.7669 0.7669 0.5630 0.5630 0.6397 0.6397 0.6497 0.5098 0.4466 0.1199 0.3607 0.3607 0.3635 0.3137 0.3137 0.3073 0.2866 0.1995 0.1995 0.2554 0.2512 0.2411 0.2429 0.1730 0.1639 0.1663 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.77408749 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403384.71774498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99521493 PAW double counting = 61535.92017564 -59914.45674563 entropy T*S EENTRO = -0.00200049 eigenvalues EBANDS = -2481.16970101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06893543 eV energy without entropy = -416.06693494 energy(sigma->0) = -416.06826860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11714 total energy-change (2. order) :-0.7901199E-01 (-0.5659780E-03) number of electron 674.0000009 magnetization 0.1467690 augmentation part 200.2418359 magnetization 0.0823462 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.190040 electrons x Angstroem Tr[quadrupol] -14416.050937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction -8.411478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41752E-01 rms(broyden)= 0.41751E-01 rms(prec ) = 0.44602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 24.2847 7.1892 2.8358 2.8358 2.2380 1.9575 1.9575 1.4528 1.4528 1.2177 1.2177 0.9399 0.9399 0.7599 0.7599 0.5630 0.5630 0.6773 0.6773 0.6130 0.6130 0.4641 0.4391 0.1199 0.3633 0.3633 0.3331 0.3165 0.3165 0.2998 0.2858 0.1995 0.1995 0.2521 0.2496 0.2417 0.2427 0.1730 0.1639 0.1663 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.23976927 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403369.34210415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89627577 PAW double counting = 61539.49288354 -59918.03390004 entropy T*S EENTRO = -0.00206562 eigenvalues EBANDS = -2497.98658480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14794742 eV energy without entropy = -416.14588179 energy(sigma->0) = -416.14725888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11381 total energy-change (2. order) :-0.4021638E-01 (-0.3518553E-03) number of electron 674.0000009 magnetization -0.1311826 augmentation part 200.2373735 magnetization -0.1195751 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.201336 electrons x Angstroem Tr[quadrupol] -14416.018398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001186 eV added-field ion interaction -8.310763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26503E-01 rms(broyden)= 0.26502E-01 rms(prec ) = 0.28446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 24.5277 7.4479 3.0030 3.0030 1.9578 1.9578 2.0071 1.7200 1.4574 1.4574 1.1680 0.9853 0.9853 0.7532 0.7532 0.5630 0.5630 0.7255 0.7255 0.6247 0.6247 0.4659 0.4659 0.1199 0.4139 0.3555 0.3555 0.3178 0.3154 0.3154 0.2934 0.2838 0.1995 0.1995 0.2520 0.2480 0.2414 0.2430 0.1730 0.1639 0.1663 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34035460 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403369.78501294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88174821 PAW double counting = 61533.71801260 -59912.19366451 entropy T*S EENTRO = -0.00182006 eigenvalues EBANDS = -2497.73556031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18816380 eV energy without entropy = -416.18634374 energy(sigma->0) = -416.18755711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) :-0.3491697E-01 (-0.3355195E-03) number of electron 674.0000009 magnetization -0.1526612 augmentation part 200.2263511 magnetization -0.0843950 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.219149 electrons x Angstroem Tr[quadrupol] -14416.082462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001405 eV added-field ion interaction -9.046026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19264E-01 rms(broyden)= 0.19263E-01 rms(prec ) = 0.20614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 24.5324 8.1381 3.0212 3.0212 2.2725 2.2725 1.9582 1.9582 1.4386 1.4386 1.2104 1.0155 1.0155 0.7573 0.7573 0.7765 0.7765 0.5630 0.5630 0.6252 0.6252 0.5586 0.5044 0.4432 0.1199 0.3642 0.3642 0.3355 0.3221 0.3135 0.3135 0.2882 0.2774 0.1995 0.1995 0.2519 0.2470 0.2414 0.2428 0.1730 0.1639 0.1663 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60487292 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403374.17651195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88333820 PAW double counting = 61528.59446698 -59907.00251913 entropy T*S EENTRO = -0.00171832 eigenvalues EBANDS = -2492.71278808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22308077 eV energy without entropy = -416.22136245 energy(sigma->0) = -416.22250800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.4853288E-01 (-0.2204565E-03) number of electron 674.0000009 magnetization -0.2002205 augmentation part 200.2152378 magnetization -0.1314517 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.230493 electrons x Angstroem Tr[quadrupol] -14416.099085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001554 eV added-field ion interaction -8.826579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14889E-01 rms(broyden)= 0.14888E-01 rms(prec ) = 0.15851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 24.7637 9.0239 3.1509 3.1509 2.3645 2.3645 1.9575 1.9575 1.4271 1.4271 1.3384 1.0282 1.0282 0.8262 0.8262 0.7606 0.7606 0.5630 0.5630 0.6395 0.6395 0.6010 0.5214 0.4620 0.4620 0.1199 0.3607 0.3607 0.3393 0.3145 0.3145 0.3100 0.2879 0.1995 0.1995 0.2752 0.2518 0.2415 0.2427 0.2467 0.1730 0.1639 0.1663 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.82417057 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403376.56729664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85881171 PAW double counting = 61528.26610846 -59906.64039922 entropy T*S EENTRO = -0.00181082 eigenvalues EBANDS = -2490.59897633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27161365 eV energy without entropy = -416.26980283 energy(sigma->0) = -416.27101004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11059 total energy-change (2. order) :-0.3750559E-01 (-0.1103377E-03) number of electron 674.0000009 magnetization -0.2216920 augmentation part 200.2121047 magnetization -0.1504785 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.239538 electrons x Angstroem Tr[quadrupol] -14416.092836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001679 eV added-field ion interaction -9.172951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13797E-01 rms(broyden)= 0.13797E-01 rms(prec ) = 0.14442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5675 24.8563 9.6987 2.7650 2.3331 2.3331 1.8779 1.8779 1.9847 1.2927 1.2927 1.2470 0.8033 0.8033 0.6867 0.6867 0.6991 0.6354 0.6354 0.5869 0.0993 0.4580 0.4027 0.4027 0.3474 0.3474 0.3186 0.3186 0.1729 0.1639 0.1668 0.1674 0.1993 0.1993 0.3006 0.2861 0.2716 0.2531 0.2465 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.47767438 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403377.68023200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82912130 PAW double counting = 61527.08290160 -59905.45252432 entropy T*S EENTRO = -0.00176039 eigenvalues EBANDS = -2489.15207842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30911924 eV energy without entropy = -416.30735885 energy(sigma->0) = -416.30853245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.4193131E-01 (-0.8293562E-04) number of electron 674.0000009 magnetization -0.1137325 augmentation part 200.2106355 magnetization -0.0463929 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.253450 electrons x Angstroem Tr[quadrupol] -14416.193111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001879 eV added-field ion interaction -8.949501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12156E-01 rms(broyden)= 0.12156E-01 rms(prec ) = 0.12644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5706 24.7361 10.4964 2.7692 2.3791 2.3791 1.8655 1.8655 2.0154 1.5361 1.3132 1.3132 0.8015 0.8015 0.6998 0.6998 0.7055 0.6601 0.6601 0.5815 0.5815 0.0967 0.4244 0.4069 0.4069 0.1729 0.1639 0.1674 0.1668 0.1994 0.1994 0.3552 0.3215 0.3215 0.3152 0.2894 0.2815 0.2642 0.2529 0.2463 0.2417 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70092326 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403380.31874930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79816462 PAW double counting = 61525.04563714 -59903.41572969 entropy T*S EENTRO = -0.00178260 eigenvalues EBANDS = -2486.74729260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35105055 eV energy without entropy = -416.34926795 energy(sigma->0) = -416.35045635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.3390624E-01 (-0.3997336E-04) number of electron 674.0000009 magnetization -0.0094007 augmentation part 200.2100549 magnetization 0.0299620 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.259257 electrons x Angstroem Tr[quadrupol] -14415.785931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001966 eV added-field ion interaction -16.889839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78131E-02 rms(broyden)= 0.78126E-02 rms(prec ) = 0.88828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5698 24.6384 11.0489 2.7592 2.3792 2.3792 1.8747 1.8747 2.2976 1.7279 1.3371 1.3371 0.8088 0.8088 0.6732 0.6732 0.7448 0.7448 0.6927 0.6174 0.6174 0.4589 0.1012 0.4058 0.4058 0.3531 0.3531 0.3198 0.3198 0.3120 0.1639 0.1728 0.1669 0.1674 0.1995 0.1995 0.2866 0.2771 0.2530 0.2530 0.2460 0.2411 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.76049780 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403380.87207898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76792888 PAW double counting = 61524.93870928 -59903.31522549 entropy T*S EENTRO = -0.00187243 eigenvalues EBANDS = -2478.25069447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38495679 eV energy without entropy = -416.38308436 energy(sigma->0) = -416.38433265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2579819E-01 (-0.3061400E-04) number of electron 674.0000009 magnetization 0.0152733 augmentation part 200.2090748 magnetization 0.0277115 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.267999 electrons x Angstroem Tr[quadrupol] -14415.728272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002101 eV added-field ion interaction -19.058565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65149E-02 rms(broyden)= 0.65144E-02 rms(prec ) = 0.90270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 24.5610 11.3735 2.8197 2.6825 2.4531 2.4531 1.8795 1.8795 1.7332 1.3717 1.3717 0.8912 0.8912 0.8164 0.8164 0.6654 0.6654 0.6867 0.6340 0.6340 0.5461 0.1044 0.4212 0.4212 0.3891 0.3626 0.3210 0.3210 0.3257 0.1729 0.1640 0.1671 0.1676 0.1996 0.1996 0.3018 0.2852 0.2752 0.2529 0.2470 0.2470 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.59163772 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403382.35189595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74753689 PAW double counting = 61524.66645552 -59903.05043518 entropy T*S EENTRO = -0.00196461 eigenvalues EBANDS = -2474.59986799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41075498 eV energy without entropy = -416.40879038 energy(sigma->0) = -416.41010012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9632 total energy-change (2. order) :-0.1001855E-01 (-0.1186392E-04) number of electron 674.0000009 magnetization 0.0044072 augmentation part 200.2085258 magnetization 0.0067268 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.275108 electrons x Angstroem Tr[quadrupol] -14415.827837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002214 eV added-field ion interaction -18.743269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44563E-02 rms(broyden)= 0.44559E-02 rms(prec ) = 0.59611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 24.4381 11.7329 3.2567 2.5677 2.5677 2.6997 1.8807 1.8807 1.6810 1.3383 1.3383 1.4104 0.8224 0.8224 0.6732 0.6732 0.8281 0.7052 0.6549 0.6549 0.5537 0.5070 0.1025 0.4198 0.3807 0.3600 0.3600 0.1729 0.1641 0.1671 0.1675 0.1996 0.1996 0.3287 0.3120 0.3120 0.3010 0.2851 0.2745 0.2528 0.2467 0.2452 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.90682074 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403384.14088784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74131539 PAW double counting = 61523.55514010 -59901.94020817 entropy T*S EENTRO = -0.00199090 eigenvalues EBANDS = -2473.12874148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42077354 eV energy without entropy = -416.41878264 energy(sigma->0) = -416.42010990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9231 total energy-change (2. order) :-0.4078757E-02 (-0.8843708E-05) number of electron 674.0000009 magnetization 0.0090774 augmentation part 200.2084176 magnetization 0.0099272 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.281967 electrons x Angstroem Tr[quadrupol] -14415.978438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002326 eV added-field ion interaction -17.528054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28009E-02 rms(broyden)= 0.28005E-02 rms(prec ) = 0.32126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 16.0276 9.7524 3.3781 2.5043 2.0417 2.0417 1.6756 1.6756 1.4842 1.4842 1.1021 0.9009 0.9009 0.6870 0.6410 0.6410 0.5959 0.5959 0.5557 0.5557 0.0752 0.3992 0.3586 0.3586 0.1640 0.1673 0.1668 0.1727 0.2018 0.2259 0.3128 0.3128 0.3030 0.2947 0.2885 0.2728 0.2511 0.2468 0.2437 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.12192324 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403385.91251173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74023198 PAW double counting = 61521.99353021 -59900.37456057 entropy T*S EENTRO = -0.00199048 eigenvalues EBANDS = -2472.57925357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42485230 eV energy without entropy = -416.42286182 energy(sigma->0) = -416.42418880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6950 total energy-change (2. order) : 0.7023373E-03 (-0.2087871E-05) number of electron 674.0000009 magnetization 0.0040564 augmentation part 200.2092338 magnetization 0.0054257 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.282678 electrons x Angstroem Tr[quadrupol] -14416.035291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002338 eV added-field ion interaction -16.728816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20090E-02 rms(broyden)= 0.20086E-02 rms(prec ) = 0.23590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 16.0162 10.3239 3.6973 2.3937 2.0831 2.0831 1.6951 1.6951 1.6051 1.6051 1.0507 1.0507 0.7957 0.7957 0.6509 0.6509 0.5988 0.5988 0.5565 0.5565 0.0692 0.5495 0.3790 0.3790 0.1640 0.1673 0.1666 0.1727 0.2018 0.3346 0.3129 0.3129 0.2256 0.2910 0.2910 0.2802 0.2715 0.2508 0.2467 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.92114964 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403386.25399333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74275137 PAW double counting = 61522.07698488 -59900.45766308 entropy T*S EENTRO = -0.00195170 eigenvalues EBANDS = -2473.03920636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42414996 eV energy without entropy = -416.42219825 energy(sigma->0) = -416.42349939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7354 total energy-change (2. order) :-0.1393308E-02 (-0.2428037E-05) number of electron 674.0000009 magnetization -0.0213950 augmentation part 200.2091430 magnetization -0.0199503 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.285655 electrons x Angstroem Tr[quadrupol] -14416.054287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002387 eV added-field ion interaction -16.905007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20546E-02 rms(broyden)= 0.20543E-02 rms(prec ) = 0.28199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 16.2463 10.3226 3.8676 2.3995 1.7988 1.7988 2.0875 2.0875 1.8807 1.5741 1.1444 1.1444 0.8597 0.8597 0.6729 0.6476 0.6476 0.5950 0.5950 0.5580 0.5580 0.0697 0.4031 0.3732 0.3732 0.1727 0.1640 0.1673 0.1666 0.2013 0.3254 0.3144 0.3074 0.2235 0.2911 0.2806 0.2701 0.2701 0.2507 0.2467 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.74490972 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403386.80581170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74199166 PAW double counting = 61521.86385635 -59900.24378499 entropy T*S EENTRO = -0.00195905 eigenvalues EBANDS = -2472.31252387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42554327 eV energy without entropy = -416.42358421 energy(sigma->0) = -416.42489025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7490 total energy-change (2. order) :-0.1179124E-02 (-0.2952955E-05) number of electron 674.0000009 magnetization -0.0127903 augmentation part 200.2093096 magnetization -0.0069605 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.288459 electrons x Angstroem Tr[quadrupol] -14416.084673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002434 eV added-field ion interaction -17.070946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17708E-02 rms(broyden)= 0.17705E-02 rms(prec ) = 0.21307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 16.2333 10.7281 4.0082 2.4414 1.6892 1.6892 2.1012 2.1012 2.0548 1.4215 1.4215 1.3316 0.8243 0.8243 0.7366 0.6889 0.6889 0.5912 0.5912 0.5559 0.5559 0.5195 0.0683 0.3766 0.3766 0.3561 0.1727 0.1640 0.1673 0.1665 0.2014 0.3151 0.3115 0.2236 0.2984 0.2838 0.2838 0.2794 0.2727 0.2509 0.2467 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.57892369 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403387.49744881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74115820 PAW double counting = 61521.76298134 -59900.14314456 entropy T*S EENTRO = -0.00196352 eigenvalues EBANDS = -2471.45500736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42672239 eV energy without entropy = -416.42475887 energy(sigma->0) = -416.42606788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6746 total energy-change (2. order) :-0.3951205E-03 (-0.1071667E-05) number of electron 674.0000009 magnetization 0.0061363 augmentation part 200.2091695 magnetization 0.0099913 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.290067 electrons x Angstroem Tr[quadrupol] -14416.104801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002462 eV added-field ion interaction -17.166122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10921E-02 rms(broyden)= 0.10916E-02 rms(prec ) = 0.12862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 16.5232 11.2717 4.2786 2.4536 2.0922 2.0922 2.1615 1.5816 1.5816 1.7277 1.7277 1.1573 0.9657 0.8151 0.8151 0.6662 0.6662 0.5977 0.5977 0.6039 0.5528 0.5528 0.0663 0.3990 0.3763 0.3763 0.1727 0.1673 0.1664 0.1640 0.2015 0.3229 0.2249 0.3091 0.3091 0.2902 0.2902 0.2870 0.2743 0.2603 0.2509 0.2467 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.48371990 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403388.02935933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74186054 PAW double counting = 61521.85810466 -59900.23772566 entropy T*S EENTRO = -0.00196563 eigenvalues EBANDS = -2470.82953060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42711751 eV energy without entropy = -416.42515188 energy(sigma->0) = -416.42646230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6563 total energy-change (2. order) :-0.1557909E-03 (-0.6718746E-06) number of electron 674.0000009 magnetization 0.0030263 augmentation part 200.2089359 magnetization 0.0027431 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.291606 electrons x Angstroem Tr[quadrupol] -14416.078764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002488 eV added-field ion interaction -18.127245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77475E-03 rms(broyden)= 0.77409E-03 rms(prec ) = 0.99794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 12.8462 9.8243 4.2186 2.3224 2.2129 2.2129 1.5574 1.5574 1.7736 1.3808 1.3808 0.8153 0.8153 0.7660 0.6675 0.6675 0.6497 0.5489 0.5489 0.0798 0.4138 0.4138 0.3837 0.3777 0.1727 0.1638 0.1671 0.1664 0.3211 0.3077 0.2285 0.2882 0.2882 0.2848 0.2748 0.2664 0.2426 0.2426 0.2500 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.52257068 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403388.54467643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74316526 PAW double counting = 61521.90739569 -59900.28569447 entropy T*S EENTRO = -0.00196829 eigenvalues EBANDS = -2469.35584435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42727330 eV energy without entropy = -416.42530501 energy(sigma->0) = -416.42661720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4378 total energy-change (2. order) :-0.6610950E-04 (-0.1924903E-06) number of electron 674.0000009 magnetization 0.0001078 augmentation part 200.2089523 magnetization 0.0001966 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.292445 electrons x Angstroem Tr[quadrupol] -14416.091358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002502 eV added-field ion interaction -18.179350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49438E-03 rms(broyden)= 0.49337E-03 rms(prec ) = 0.66024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 12.8538 9.8995 4.3040 2.3050 2.3050 2.3122 1.5598 1.5598 1.7705 1.5151 1.5151 0.8139 0.8139 0.7672 0.6534 0.6534 0.6721 0.6309 0.5392 0.5392 0.0798 0.4088 0.4088 0.3810 0.3601 0.1727 0.1638 0.1671 0.1664 0.3179 0.3047 0.2292 0.2928 0.2866 0.2814 0.2743 0.2644 0.2480 0.2426 0.2426 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.47045147 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403388.85230005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74371156 PAW double counting = 61521.78879272 -59900.16650026 entropy T*S EENTRO = -0.00196863 eigenvalues EBANDS = -2468.99730482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42733941 eV energy without entropy = -416.42537078 energy(sigma->0) = -416.42668320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3796 total energy-change (2. order) :-0.1362773E-03 (-0.1070988E-06) number of electron 674.0000009 magnetization -0.0033959 augmentation part 200.2089320 magnetization -0.0028788 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.293173 electrons x Angstroem Tr[quadrupol] -14416.055570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002514 eV added-field ion interaction -19.099327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48881E-03 rms(broyden)= 0.48779E-03 rms(prec ) = 0.68218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 12.9131 9.9705 4.6386 2.4158 2.4158 2.3035 1.5517 1.5517 1.6786 1.6786 1.6785 0.8605 0.8605 0.8757 0.7667 0.6602 0.6602 0.6526 0.5495 0.5495 0.0802 0.4321 0.4070 0.3822 0.3822 0.3458 0.1727 0.1638 0.1671 0.1666 0.3212 0.3054 0.2929 0.2301 0.2817 0.2730 0.2730 0.2647 0.2481 0.2424 0.2424 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.55046242 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.05143466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74380400 PAW double counting = 61521.74117704 -59900.11844428 entropy T*S EENTRO = -0.00197060 eigenvalues EBANDS = -2467.87884822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42747569 eV energy without entropy = -416.42550508 energy(sigma->0) = -416.42681882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6224 total energy-change (2. order) :-0.1379225E-03 (-0.3113357E-06) number of electron 674.0000009 magnetization -0.0033814 augmentation part 200.2090108 magnetization -0.0024844 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.292254 electrons x Angstroem Tr[quadrupol] -14416.690713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002499 eV added-field ion interaction -6.831801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15049E-02 rms(broyden)= 0.15045E-02 rms(prec ) = 0.22066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 12.9921 10.2339 4.6975 2.4747 2.4747 2.3164 1.5620 1.5620 1.7774 1.7774 1.6977 0.9759 0.8592 0.8592 0.7714 0.7714 0.6799 0.6041 0.6041 0.6138 0.0451 0.5042 0.4372 0.3951 0.3951 0.1727 0.1638 0.1671 0.1665 0.3443 0.3443 0.3206 0.3041 0.2929 0.2299 0.2819 0.2711 0.2621 0.2621 0.2400 0.2479 0.2436 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.81800341 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.40993087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74407145 PAW double counting = 61521.66299396 -59900.04031769 entropy T*S EENTRO = -0.00196630 eigenvalues EBANDS = -2479.78824619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42761361 eV energy without entropy = -416.42564731 energy(sigma->0) = -416.42695818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2898 total energy-change (2. order) :-0.3443128E-04 (-0.2862035E-07) number of electron 674.0000009 magnetization -0.0022021 augmentation part 200.2090113 magnetization -0.0013454 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.292141 electrons x Angstroem Tr[quadrupol] -14416.958190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002497 eV added-field ion interaction -1.599335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10270E-02 rms(broyden)= 0.10265E-02 rms(prec ) = 0.15174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 13.0409 10.5413 4.7303 2.5735 2.5735 2.3408 1.5422 1.5422 1.8233 1.8233 1.7431 1.1398 0.8321 0.8321 0.8032 0.8032 0.6313 0.6313 0.6578 0.0450 0.6044 0.5488 0.4957 0.4299 0.3952 0.3952 0.1727 0.1638 0.1671 0.1664 0.3425 0.3425 0.3202 0.2284 0.3038 0.2927 0.2819 0.2710 0.2616 0.2616 0.2400 0.2477 0.2433 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05047138 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.44344624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74400852 PAW double counting = 61521.62651746 -59900.00356664 entropy T*S EENTRO = -0.00196762 eigenvalues EBANDS = -2484.98744351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42764804 eV energy without entropy = -416.42568042 energy(sigma->0) = -416.42699217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3353792E-04 (-0.3245089E-07) number of electron 674.0000009 magnetization -0.0019676 augmentation part 200.2089767 magnetization -0.0014009 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.292825 electrons x Angstroem Tr[quadrupol] -14417.094506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002509 eV added-field ion interaction 1.017960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24884E-03 rms(broyden)= 0.24667E-03 rms(prec ) = 0.27339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2263 11.2711 7.1552 4.6681 2.7152 2.7152 1.9509 1.9509 1.6270 1.6270 0.8292 0.8292 0.9410 0.7867 0.7867 0.7959 0.7048 0.7048 0.0152 0.5977 0.5683 0.4918 0.4346 0.4346 0.3822 0.3685 0.1642 0.1664 0.1671 0.1979 0.3294 0.3103 0.3036 0.2889 0.2818 0.2714 0.2426 0.2426 0.2401 0.2480 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66775500 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.49224950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74398828 PAW double counting = 61521.62458878 -59900.00169720 entropy T*S EENTRO = -0.00197022 eigenvalues EBANDS = -2487.55587532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42768158 eV energy without entropy = -416.42571136 energy(sigma->0) = -416.42702484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3828 total energy-change (2. order) :-0.3146847E-04 (-0.6519031E-07) number of electron 674.0000009 magnetization 0.0002779 augmentation part 200.2089592 magnetization 0.0008059 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.293383 electrons x Angstroem Tr[quadrupol] -14417.142192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002518 eV added-field ion interaction 1.895241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42020E-03 rms(broyden)= 0.41900E-03 rms(prec ) = 0.59868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 11.2731 7.2651 4.8287 2.7653 2.7653 1.8612 1.8612 1.7141 1.7141 0.8885 0.8885 0.9422 0.9422 0.7498 0.7498 0.0116 0.7452 0.7187 0.6254 0.6254 0.5453 0.5089 0.4223 0.4223 0.3810 0.3671 0.1642 0.1664 0.1671 0.1977 0.3206 0.3085 0.3019 0.2878 0.2814 0.2714 0.2378 0.2522 0.2459 0.2459 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.54502648 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.54079813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74396292 PAW double counting = 61521.63901733 -59900.01632826 entropy T*S EENTRO = -0.00197061 eigenvalues EBANDS = -2488.38440138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42771305 eV energy without entropy = -416.42574243 energy(sigma->0) = -416.42705618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3056 total energy-change (2. order) :-0.1602642E-04 (-0.3141715E-07) number of electron 674.0000009 magnetization -0.0002060 augmentation part 200.2089336 magnetization -0.0001690 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.293929 electrons x Angstroem Tr[quadrupol] -14417.146530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002527 eV added-field ion interaction 1.898773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50661E-03 rms(broyden)= 0.50563E-03 rms(prec ) = 0.75027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2295 11.2895 7.2764 5.0496 2.8234 2.8234 1.9965 1.8645 1.8645 1.4147 1.4147 0.8972 0.8972 0.9470 0.7490 0.7490 0.7816 0.0117 0.7169 0.6587 0.6197 0.6197 0.5009 0.4218 0.4218 0.4041 0.1642 0.1664 0.1672 0.1977 0.3667 0.3584 0.3217 0.3143 0.3026 0.2881 0.2813 0.2714 0.2379 0.2513 0.2451 0.2451 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.54854931 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.61808273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74410975 PAW double counting = 61521.66527218 -59900.04276718 entropy T*S EENTRO = -0.00197085 eigenvalues EBANDS = -2488.31061817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42772907 eV energy without entropy = -416.42575822 energy(sigma->0) = -416.42707212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2518 total energy-change (2. order) :-0.1853432E-04 (-0.8846527E-08) number of electron 674.0000009 magnetization 0.0006939 augmentation part 200.2089363 magnetization 0.0008063 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.294396 electrons x Angstroem Tr[quadrupol] -14417.105833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002536 eV added-field ion interaction 1.023420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43513E-03 rms(broyden)= 0.43399E-03 rms(prec ) = 0.64675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2328 11.2906 7.3175 5.0948 2.9078 2.9078 2.0782 1.9899 1.9899 1.2884 1.2884 1.3058 0.8963 0.8963 0.9498 0.7574 0.7574 0.0096 0.7027 0.6689 0.6689 0.5972 0.5813 0.4717 0.4174 0.4174 0.4086 0.1640 0.1664 0.1672 0.1933 0.3701 0.2374 0.2391 0.2450 0.2450 0.2513 0.3213 0.3142 0.3026 0.2889 0.2889 0.2817 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67318788 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.67751153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74416790 PAW double counting = 61521.67265570 -59900.05036304 entropy T*S EENTRO = -0.00197051 eigenvalues EBANDS = -2487.37569262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42774761 eV energy without entropy = -416.42577710 energy(sigma->0) = -416.42709077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.1119770E-04 (-0.1395444E-07) number of electron 674.0000009 magnetization -0.0001625 augmentation part 200.2089331 magnetization -0.0002351 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.294740 electrons x Angstroem Tr[quadrupol] -14417.064563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002541 eV added-field ion interaction 0.145223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25077E-03 rms(broyden)= 0.24879E-03 rms(prec ) = 0.36445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2389 11.5843 7.5822 5.0325 3.3042 2.7760 2.0940 2.0309 2.0309 1.3832 1.3832 1.3765 0.8909 0.8909 0.9693 0.7384 0.7384 0.0034 0.7439 0.7169 0.6480 0.6024 0.6024 0.4718 0.4278 0.4159 0.4159 0.3732 0.3500 0.1640 0.1663 0.1671 0.1946 0.2043 0.3227 0.3174 0.3095 0.2815 0.2815 0.2749 0.2749 0.2384 0.2484 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79498563 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.73038907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74428397 PAW double counting = 61521.67499472 -59900.05271116 entropy T*S EENTRO = -0.00197029 eigenvalues EBANDS = -2486.44473122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42775881 eV energy without entropy = -416.42578852 energy(sigma->0) = -416.42710204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2549 total energy-change (2. order) :-0.1463890E-04 (-0.9527040E-08) number of electron 674.0000009 magnetization -0.0003561 augmentation part 200.2089409 magnetization -0.0002537 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.295111 electrons x Angstroem Tr[quadrupol] -14417.022369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002548 eV added-field ion interaction -0.735094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17197E-03 rms(broyden)= 0.16908E-03 rms(prec ) = 0.24387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 10.8961 4.8499 3.9196 3.3797 2.4298 2.1306 2.1306 1.6392 1.3958 1.3958 1.0618 0.9069 0.8574 0.0014 0.7558 0.6525 0.6525 0.7009 0.5790 0.5790 0.4913 0.4399 0.4399 0.1625 0.1664 0.1668 0.3704 0.3704 0.1988 0.3311 0.3134 0.3134 0.2828 0.2828 0.2741 0.2338 0.2566 0.2514 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.91466188 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.75911689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74428986 PAW double counting = 61521.66503708 -59900.04276704 entropy T*S EENTRO = -0.00196972 eigenvalues EBANDS = -2485.53568724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42777345 eV energy without entropy = -416.42580372 energy(sigma->0) = -416.42711687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2510 total energy-change (2. order) :-0.5613409E-05 (-0.8692327E-08) number of electron 674.0000009 magnetization -0.0003561 augmentation part 200.2089409 magnetization -0.0002537 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.295352 electrons x Angstroem Tr[quadrupol] -14416.979265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002552 eV added-field ion interaction -1.616916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03283545 Ewald energy TEWEN = 353427.63714530 -Hartree energ DENC = -403389.78133098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74431779 PAW double counting = 61521.65616930 -59900.03386635 entropy T*S EENTRO = -0.00197033 eigenvalues EBANDS = -2484.63171255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42777906 eV energy without entropy = -416.42580873 energy(sigma->0) = -416.42712228 -------------------------------------------------------------------------------------------------------- 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 -73.7770 2 -73.7669 3 -73.7706 4 -73.7776 5 -73.7772 6 -73.7786 7 -73.7754 8 -73.7816 9 -73.7846 10 -73.7661 11 -73.7767 12 -73.7648 13 -73.7806 14 -73.7738 15 -73.7812 16 -73.7717 17 -74.2895 18 -74.3015 19 -74.2872 20 -74.2902 21 -74.2868 22 -74.3004 23 -74.2888 24 -74.3078 25 -74.2935 26 -74.2889 27 -74.2940 28 -74.2890 29 -74.2994 30 -74.2957 31 -74.2954 32 -74.3020 33 -74.3163 34 -74.2904 35 -74.3151 36 -74.2963 37 -74.2854 38 -74.2798 39 -74.2894 40 -74.2914 41 -74.2927 42 -74.2893 43 -74.2953 44 -74.2908 45 -74.2797 46 -74.2903 47 -74.3142 48 -74.2810 49 -73.7964 50 -73.7556 51 -73.8045 52 -73.7707 53 -73.8290 54 -73.7500 55 -73.7898 56 -73.7782 57 -73.7736 58 -73.7736 59 -73.7729 60 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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) -37.71190 E6 (eV) : -19.9412 E8 (eV) : -17.7707 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388979.48253388301.06659************ -470.60021 -158.91852 41.56938 Hartree399272.34172398731.16942************ -300.00257 -150.99999 56.52522 E(xc) -2990.97384 -2991.33376 -3009.93995 -0.67907 -0.13189 -0.01923 Local ************************806285.87057 746.84699 302.02249 -105.44312 n-local 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-0.002043 -0.006421 8.23092 1.56233 0.02645 0.001437 0.001039 -0.002350 6.84676 3.96357 0.02008 -0.000697 0.000121 -0.008582 5.45995 1.56325 0.02589 0.001389 -0.001299 -0.004548 4.07332 3.96396 0.01675 0.000990 0.001489 -0.010566 12.38782 7.16138 2.31760 0.003240 -0.002985 -0.006969 11.00391 4.75791 2.31710 0.003674 -0.002651 -0.019677 9.61873 7.16437 2.31382 0.002568 -0.005180 -0.010920 13.77395 4.76050 2.30786 0.002316 -0.002082 -0.004434 11.00375 9.56081 2.32325 0.002673 0.002389 -0.005766 4.07802 2.36200 2.32027 -0.000791 0.003879 -0.012036 8.23515 9.56588 2.31457 -0.005248 -0.000612 -0.010944 12.39358 2.35816 2.32215 -0.005386 0.009123 0.003369 8.23249 4.76040 2.31103 -0.004342 -0.003341 -0.011586 6.84377 7.16157 2.31257 0.001762 -0.002666 -0.005912 5.45898 4.75910 2.30688 0.002314 0.001743 -0.014637 15.16012 7.15933 2.31618 0.000614 0.001121 -0.006502 9.61925 2.35577 2.32106 -0.003902 0.007830 -0.001683 13.77329 9.56081 2.32623 0.004248 -0.001129 -0.004403 6.84588 2.35914 2.32175 0.005158 0.005652 -0.009830 16.54732 9.55565 2.33386 0.000397 0.003094 -0.008163 5.46138 3.15322 4.57400 0.007518 0.000607 -0.007976 4.06927 5.55323 4.55333 -0.001494 0.004258 0.004439 2.68509 3.15296 4.57493 -0.003305 0.001647 -0.001836 12.38433 5.55117 4.56878 0.003504 0.001074 -0.010675 6.84612 0.75640 4.58666 0.003519 0.002731 -0.004750 11.00235 7.95749 4.58064 0.002124 0.003720 -0.012335 4.07337 0.75910 4.58216 -0.000067 -0.002422 -0.006458 13.77402 7.96219 4.57649 0.001115 0.001969 -0.004286 9.62281 5.55361 4.56418 0.000418 -0.005669 -0.018107 8.24082 3.15147 4.56997 -0.018132 0.003319 -0.013894 6.84650 5.55619 4.55391 -0.007208 -0.009534 -0.017941 11.00638 3.14598 4.57814 -0.000145 0.006598 -0.011710 8.23120 7.97263 4.56080 0.000155 0.017151 -0.030938 1.30096 0.75555 4.58628 -0.001372 0.002027 -0.010280 5.45953 7.95262 4.58825 0.002081 0.002550 -0.015575 9.61896 0.75266 4.59014 -0.004023 0.005160 -0.006504 6.84735 3.93978 6.84049 -0.043932 -0.012557 -0.108906 5.45545 1.54387 6.88572 0.007220 0.006093 -0.015030 4.05266 3.94262 6.84383 0.010177 -0.012322 -0.029511 8.23151 1.54828 6.88824 -0.000058 -0.001718 -0.029761 5.45598 6.35132 6.84397 -0.001517 0.018548 -0.041781 15.15437 8.75439 6.89186 0.000006 0.001897 -0.012453 13.75484 6.36001 6.84198 -0.000987 -0.001061 -0.002547 12.38501 8.75540 6.88660 -0.000442 0.009988 -0.013623 2.68015 1.54588 6.88569 0.005782 0.004474 -0.018864 12.37926 3.95020 6.87763 -0.000124 0.004617 -0.014497 10.99954 1.54874 6.89247 -0.002057 0.004515 -0.022590 9.62582 3.94699 6.86879 0.056934 -0.004536 -0.152615 9.61720 8.75850 6.88067 -0.004968 -0.007500 -0.017436 8.24563 6.37560 6.81644 0.024523 0.113565 -0.226160 6.84682 8.75803 6.88493 -0.000577 -0.007770 -0.016544 11.00270 6.35530 6.87777 -0.020221 -0.010984 -0.024309 8.22465 3.91588 9.50525 -0.399425 1.826445 -1.007940 8.16141 5.42902 8.73308 1.263406 1.166785 -1.576039 5.54067 4.87079 9.56393 0.607258 -0.249314 0.289615 4.71353 6.16310 9.54632 -0.121659 0.531571 0.241910 7.77838 4.86157 9.38542 -0.968894 -2.036901 1.278908 4.71039 5.24851 9.24035 -0.496954 -0.135557 -0.303721 8.59302 3.33296 10.88313 -0.742174 -0.731723 1.457033 6.35553 4.56684 11.46153 0.698445 -0.967058 0.436613 7.80406 4.37156 11.59637 0.111262 0.461004 0.294205 ----------------------------------------------------------------------------------- total drift: -0.000230 0.000269 -0.008999 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1396801423 eV energy without entropy= -454.1377098088 energy(sigma->0) = -454.13902336 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 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 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.197 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 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 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 7.199 7.838 42 0.366 0.274 7.198 7.837 43 0.366 0.275 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.217 7.801 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.214 7.203 7.793 53 0.365 0.216 7.210 7.791 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.800 56 0.376 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 7.792 60 0.376 0.216 7.213 7.804 61 0.376 0.216 7.201 7.793 62 0.385 0.226 7.223 7.834 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.794 65 1.079 0.679 0.349 2.106 66 1.227 0.764 0.386 2.377 67 1.176 0.666 0.364 2.205 68 1.192 0.648 0.363 2.203 69 0.148 0.643 0.000 0.792 70 0.147 0.641 0.000 0.789 71 0.155 0.625 0.000 0.779 72 0.155 0.622 0.000 0.777 73 0.527 0.680 0.103 1.310 -------------------------------------------------- tot 29.50 21.58 462.43 513.51 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): 6130.933 User time (sec): 4894.005 System time (sec): 1236.929 Elapsed time (sec): 6137.012 Maximum memory used (kb): 216232. Average memory used (kb): N/A Minor page faults: 221596 Major page faults: 0 Voluntary context switches: 3677