vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 01:22:12 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 27 2.77 42 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 42 2.76 46 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.77 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 60 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.78 66 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.22 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 41 2.81 36 2.81 65 0.564 0.376 0.335- 71 0.99 73 1.91 66 2.00 66 0.466 0.564 0.304- 69 1.01 65 2.00 62 2.22 60 2.78 67 0.245 0.510 0.331- 70 0.98 68 1.55 68 0.101 0.645 0.330- 70 0.97 67 1.55 69 0.421 0.535 0.329- 66 1.01 70 0.151 0.552 0.317- 68 0.97 67 0.98 71 0.596 0.342 0.366- 65 0.99 72 0.349 0.457 0.398- 73 0.464 0.480 0.388- 65 1.91 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660862960 0.662963260 0.000635570 0.411067100 0.913026760 0.000555940 0.410991930 0.663080060 0.000593310 0.160839270 0.913049950 0.000878930 0.910854220 0.412890260 0.000683370 0.911144510 0.162720640 0.001045530 0.661062900 0.412872100 0.000708830 0.161001190 0.163023910 0.000673520 0.910935730 0.912997650 0.001075160 0.910664280 0.663140170 0.000556760 0.660837620 0.912964940 0.000808580 0.160896740 0.663048860 0.000517040 0.661047160 0.162749160 0.000889450 0.411147810 0.412820190 0.000641590 0.411083680 0.162770000 0.000812260 0.160978930 0.412861450 0.000473490 0.744451670 0.745791990 0.079718410 0.744694200 0.495491360 0.079695110 0.494459100 0.746129220 0.079578120 0.994528170 0.495760750 0.079391110 0.494562080 0.995788790 0.079933060 0.244691690 0.245903080 0.079706660 0.244537680 0.996248550 0.079619260 0.994975140 0.245549300 0.079881490 0.494510700 0.495796350 0.079524550 0.244374040 0.745786310 0.079626860 0.244471610 0.495691520 0.079331270 0.994642680 0.745593430 0.079739560 0.744880150 0.245392350 0.079888910 0.744484950 0.995712920 0.080052230 0.494592540 0.245668360 0.079809250 0.994950310 0.995094510 0.080337240 0.328345150 0.328226810 0.157200390 0.077825400 0.578326980 0.156743810 0.077803190 0.328288600 0.157321490 0.827898370 0.578115390 0.157158240 0.578150300 0.078758130 0.157785840 0.578033460 0.828663230 0.157567830 0.327858460 0.078903760 0.157608450 0.827730900 0.829165050 0.157503810 0.578543570 0.578315350 0.157083420 0.579001300 0.328221420 0.157254920 0.327994850 0.578536550 0.156823030 0.828526520 0.327834730 0.157568670 0.327410680 0.829967080 0.156980870 0.077909460 0.078534030 0.157766690 0.078451790 0.827832490 0.158042140 0.828333510 0.078345410 0.157939830 0.412632830 0.409854310 0.235352590 0.411759510 0.160733050 0.236838080 0.160655360 0.409857420 0.235283090 0.661765230 0.161208750 0.237038940 0.161393050 0.660750630 0.235952880 0.910891370 0.911687570 0.237139570 0.909289820 0.662148520 0.235442940 0.661002440 0.911856400 0.236915830 0.161273580 0.160786640 0.236824660 0.910751050 0.411287530 0.236587680 0.911294590 0.161333810 0.237065370 0.661984630 0.411212430 0.236723530 0.411332450 0.911907230 0.236673900 0.412108210 0.662913380 0.235122950 0.161561400 0.911810330 0.236849160 0.661350450 0.661645880 0.236602400 0.563924440 0.376459410 0.334656450 0.465878140 0.563668300 0.304137160 0.244874040 0.509968150 0.330551150 0.100686030 0.645149510 0.330340430 0.420624370 0.534717490 0.328824900 0.150970620 0.551698220 0.317419660 0.596186630 0.342019020 0.366339470 0.349027840 0.457084270 0.397846530 0.463906410 0.480148000 0.387520260 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 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) 0.66086296 0.66296326 0.00063557 0.41106710 0.91302676 0.00055594 0.41099193 0.66308006 0.00059331 0.16083927 0.91304995 0.00087893 0.91085422 0.41289026 0.00068337 0.91114451 0.16272064 0.00104553 0.66106290 0.41287210 0.00070883 0.16100119 0.16302391 0.00067352 0.91093573 0.91299765 0.00107516 0.91066428 0.66314017 0.00055676 0.66083762 0.91296494 0.00080858 0.16089674 0.66304886 0.00051704 0.66104716 0.16274916 0.00088945 0.41114781 0.41282019 0.00064159 0.41108368 0.16277000 0.00081226 0.16097893 0.41286145 0.00047349 0.74445167 0.74579199 0.07971841 0.74469420 0.49549136 0.07969511 0.49445910 0.74612922 0.07957812 0.99452817 0.49576075 0.07939111 0.49456208 0.99578879 0.07993306 0.24469169 0.24590308 0.07970666 0.24453768 0.99624855 0.07961926 0.99497514 0.24554930 0.07988149 0.49451070 0.49579635 0.07952455 0.24437404 0.74578631 0.07962686 0.24447161 0.49569152 0.07933127 0.99464268 0.74559343 0.07973956 0.74488015 0.24539235 0.07988891 0.74448495 0.99571292 0.08005223 0.49459254 0.24566836 0.07980925 0.99495031 0.99509451 0.08033724 0.32834515 0.32822681 0.15720039 0.07782540 0.57832698 0.15674381 0.07780319 0.32828860 0.15732149 0.82789837 0.57811539 0.15715824 0.57815030 0.07875813 0.15778584 0.57803346 0.82866323 0.15756783 0.32785846 0.07890376 0.15760845 0.82773090 0.82916505 0.15750381 0.57854357 0.57831535 0.15708342 0.57900130 0.32822142 0.15725492 0.32799485 0.57853655 0.15682303 0.82852652 0.32783473 0.15756867 0.32741068 0.82996708 0.15698087 0.07790946 0.07853403 0.15776669 0.07845179 0.82783249 0.15804214 0.82833351 0.07834541 0.15793983 0.41263283 0.40985431 0.23535259 0.41175951 0.16073305 0.23683808 0.16065536 0.40985742 0.23528309 0.66176523 0.16120875 0.23703894 0.16139305 0.66075063 0.23595288 0.91089137 0.91168757 0.23713957 0.90928982 0.66214852 0.23544294 0.66100244 0.91185640 0.23691583 0.16127358 0.16078664 0.23682466 0.91075105 0.41128753 0.23658768 0.91129459 0.16133381 0.23706537 0.66198463 0.41121243 0.23672353 0.41133245 0.91190723 0.23667390 0.41210821 0.66291338 0.23512295 0.16156140 0.91181033 0.23684916 0.66135045 0.66164588 0.23660240 0.56392444 0.37645941 0.33465645 0.46587814 0.56366830 0.30413716 0.24487404 0.50996815 0.33055115 0.10068603 0.64514951 0.33034043 0.42062437 0.53471749 0.32882490 0.15097062 0.55169822 0.31741966 0.59618663 0.34201902 0.36633947 0.34902784 0.45708427 0.39784653 0.46390641 0.48014800 0.38752026 position of ions in cartesian coordinates (Angst): 11.00202387 6.36546581 0.01846484 9.61877671 8.76645958 0.01615140 8.23237650 6.36658727 0.01723709 6.84465461 8.76668224 0.02553504 12.38738476 3.96438082 0.01985355 11.00380063 1.56236813 0.03037517 9.61787298 3.96420646 0.02059322 2.68871865 1.56527999 0.01956738 15.16060829 8.76618008 0.03123599 13.77252654 6.36716441 0.01617522 12.38761451 8.76586601 0.02349120 5.45942347 6.36628770 0.01502126 8.23115470 1.56264197 0.02584067 6.84680189 3.96370804 0.01863974 5.45995039 1.56284206 0.02359811 4.07343354 3.96410420 0.01375603 12.38792029 7.16074886 2.31601211 11.00308041 4.75747828 2.31533519 9.61814737 7.16398679 2.31193635 13.77445772 4.76006484 2.30650326 11.00326420 9.56110221 2.32224821 4.07602322 2.36104735 2.31567074 8.23381762 9.56551662 2.31313156 12.39237880 2.35765052 2.32074998 8.23101194 4.76040665 2.31038001 6.84357869 7.16069433 2.31335236 5.45827271 4.75940012 2.30476476 15.16066201 7.15884238 2.31662657 9.61873089 2.35614356 2.32096555 13.77371321 9.56037375 2.32571039 6.84534752 2.35879368 2.31865123 16.54716920 9.55443606 2.33399061 5.45983808 3.15148163 4.56705053 4.06876849 5.55282749 4.55378578 2.68244723 3.15207491 4.57056878 12.38357873 5.55079590 4.56582598 6.84648560 0.75619904 4.58405927 11.00225092 7.95644008 4.57772555 4.07233257 0.75759732 4.57890566 13.77340301 7.96125833 4.57586562 9.62011574 5.55271583 4.56365227 8.23880759 3.15142988 4.56863476 6.84353363 5.55483969 4.55608732 11.00312487 3.14771706 4.57774996 8.23084933 7.96895905 4.56067295 1.29912370 0.75404734 4.58350292 5.45883430 7.94846370 4.59150540 9.61795365 0.75223630 4.58853305 6.84682495 3.93523104 6.83756047 5.45615153 1.54328421 6.88071753 4.05319346 3.93526090 6.83554132 8.23057668 1.54785167 6.88655300 5.45218588 6.34422116 6.85500034 15.15285411 8.75360130 6.88947655 13.75179088 6.35764305 6.84018535 12.38329672 8.75522232 6.88297636 2.67933642 1.54379876 6.88032765 12.37735627 3.94899215 6.87344281 10.99777673 1.54905243 6.88732086 9.61889181 3.94827107 6.87738958 9.61551256 8.75571037 6.87594771 8.24382861 6.36498688 6.83088887 6.84578902 8.75477998 6.88103944 11.00012579 6.35281693 6.87387046 8.33905680 3.61458869 9.72257714 8.28981034 5.41208164 8.83591815 5.54187618 4.89647770 9.60330828 4.69264928 6.19442644 9.59718635 7.62759902 5.13410939 9.55315655 4.73210698 5.29715049 9.22180682 8.50582590 3.28390804 10.64304530 6.40345974 4.38871121 11.55840140 7.80495944 4.61015845 11.25839834 -------------------------------------------------------------------------------------------------------- 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 4614 (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) : 0.4228304E+04 (-0.2538719E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.745863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847528 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404322.73512220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97722413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00299013 eigenvalues EBANDS = 2474.20243517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.30422054 eV energy without entropy = 4228.30721067 energy(sigma->0) = 4228.30521725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4330668E+04 (-0.3929273E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.745863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847528 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404322.73512220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97722413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00110615 eigenvalues EBANDS = -1856.46943256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.36355092 eV energy without entropy = -102.36465706 energy(sigma->0) = -102.36391963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3235943E+03 (-0.3029268E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.745863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847528 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404322.73512220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97722413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00717474 eigenvalues EBANDS = -2180.06979239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.95784214 eV energy without entropy = -425.96501688 energy(sigma->0) = -425.96023372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.8570809E+01 (-0.8464967E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.745863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847528 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404322.73512220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97722413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00996644 eigenvalues EBANDS = -2188.64339323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52865129 eV energy without entropy = -434.53861773 energy(sigma->0) = -434.53197344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2911437E+00 (-0.2902931E+00) number of electron 674.0000009 magnetization 69.7827894 augmentation part 188.7090361 magnetization 54.6561307 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.745863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98938E+01 rms(broyden)= 0.98934E+01 rms(prec ) = 0.99624E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847528 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404322.73512220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97722413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01027668 eigenvalues EBANDS = -2188.93484720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81979501 eV energy without entropy = -434.83007170 energy(sigma->0) = -434.82322057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9682 total energy-change (2. order) : 0.5724100E+02 (-0.1148418E+02) number of electron 674.0000009 magnetization 66.5614990 augmentation part 198.5307584 magnetization 47.9362216 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.118312 electrons x Angstroem Tr[quadrupol] -14364.769737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction 1.017077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67824E+01 rms(broyden)= 0.67822E+01 rms(prec ) = 0.69976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0516 1.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66898581 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403599.28410106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.44700518 PAW double counting = 52019.76648046 -50310.94595332 entropy T*S EENTRO = 0.00133548 eigenvalues EBANDS = -2774.58482612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.57879899 eV energy without entropy = -377.58013447 energy(sigma->0) = -377.57924415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10072 total energy-change (2. order) :-0.1476409E+03 (-0.1820525E+02) number of electron 674.0000009 magnetization 63.7303295 augmentation part 193.4894987 magnetization 52.4736700 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.306656 electrons x Angstroem Tr[quadrupol] -14385.720661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.155655 eV added-field ion interaction -40.475758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94848E+01 rms(broyden)= 0.94845E+01 rms(prec ) = 0.11024E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8516 1.3737 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.02090466 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404381.81794628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.46901802 PAW double counting = 56976.02777736 -55312.09231826 entropy T*S EENTRO = -0.01270793 eigenvalues EBANDS = -2039.16670257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -525.21970042 eV energy without entropy = -525.20699249 energy(sigma->0) = -525.21546444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.7400422E+02 (-0.8338006E+01) number of electron 674.0000010 magnetization 62.3188319 augmentation part 199.4484258 magnetization 49.0151518 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.285361 electrons x Angstroem Tr[quadrupol] -14379.135433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.152794 eV added-field ion interaction 67.376593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67892E+01 rms(broyden)= 0.67886E+01 rms(prec ) = 0.85814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 1.6464 0.4858 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.87611694 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403861.99848363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.21750664 PAW double counting = 59963.45009521 -58333.09317846 entropy T*S EENTRO = -0.00664408 eigenvalues EBANDS = -2564.01317157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.21548436 eV energy without entropy = -451.20884028 energy(sigma->0) = -451.21326967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.7110168E+01 (-0.4221220E+01) number of electron 674.0000009 magnetization 60.1668640 augmentation part 200.3552150 magnetization 48.8439461 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.098945 electrons x Angstroem Tr[quadrupol] -14367.656456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128884 eV added-field ion interaction -55.618278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66201E+01 rms(broyden)= 0.66196E+01 rms(prec ) = 0.92372E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7951 2.0351 0.7172 0.3006 0.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.90515634 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403667.62058270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.52576553 PAW double counting = 60863.92292309 -59242.82257349 entropy T*S EENTRO = -0.01100185 eigenvalues EBANDS = -2619.35727814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10531662 eV energy without entropy = -444.09431477 energy(sigma->0) = -444.10164934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) : 0.4829935E+02 (-0.4364592E+01) number of electron 674.0000010 magnetization 58.0072366 augmentation part 201.2432100 magnetization 40.1582092 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.043635 electrons x Angstroem Tr[quadrupol] -14380.259056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031864 eV added-field ion interaction 24.540658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43863E+01 rms(broyden)= 0.43859E+01 rms(prec ) = 0.52309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.2465 0.7787 0.3604 0.2618 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.16111267 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403896.53911102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.05049418 PAW double counting = 61776.88465124 -60163.43723136 entropy T*S EENTRO = 0.00698128 eigenvalues EBANDS = -2415.28514089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.80596931 eV energy without entropy = -395.81295059 energy(sigma->0) = -395.80829640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9615 total energy-change (2. order) : 0.1894252E+02 (-0.7802747E+00) number of electron 674.0000010 magnetization 57.0038236 augmentation part 200.9863988 magnetization 41.6916508 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.115197 electrons x Angstroem Tr[quadrupol] -14380.482650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction 2.365113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26986E+01 rms(broyden)= 0.26985E+01 rms(prec ) = 0.30491E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 1.9562 0.8136 0.8136 0.2866 0.2866 0.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01704323 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403962.38112807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.49796046 PAW double counting = 62353.58207365 -60743.43215939 entropy T*S EENTRO = 0.00956161 eigenvalues EBANDS = -2305.50907361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86344754 eV energy without entropy = -376.87300915 energy(sigma->0) = -376.86663474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.2174040E+01 (-0.5293477E+00) number of electron 674.0000010 magnetization 56.0097380 augmentation part 201.0276558 magnetization 40.6821821 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.066389 electrons x Angstroem Tr[quadrupol] -14378.261905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 0.372638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21119E+01 rms(broyden)= 0.21118E+01 rms(prec ) = 0.24394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6687 1.8775 0.8837 0.8837 0.3956 0.2656 0.2656 0.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02482739 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403923.85085988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.76421489 PAW double counting = 61721.73627784 -60102.89766495 entropy T*S EENTRO = -0.00932906 eigenvalues EBANDS = -2349.80914820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.68940737 eV energy without entropy = -374.68007832 energy(sigma->0) = -374.68629769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) : 0.4772548E-01 (-0.2218704E+00) number of electron 674.0000010 magnetization 54.6843351 augmentation part 200.8672489 magnetization 38.6069800 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.088224 electrons x Angstroem Tr[quadrupol] -14377.710699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction -0.758424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13266E+01 rms(broyden)= 0.13265E+01 rms(prec ) = 0.13957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6638 1.9577 0.9230 0.9230 0.6319 0.2785 0.2785 0.1093 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89366677 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403916.66147374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.72372062 PAW double counting = 61650.03873538 -60029.52862665 entropy T*S EENTRO = -0.00159877 eigenvalues EBANDS = -2355.45838009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.64168189 eV energy without entropy = -374.64008312 energy(sigma->0) = -374.64114897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) :-0.2727813E+01 (-0.1076667E+00) number of electron 674.0000010 magnetization 53.0691405 augmentation part 200.8487139 magnetization 36.8966941 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.272848 electrons x Angstroem Tr[quadrupol] -14377.696797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002178 eV added-field ion interaction -3.159615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11553E+01 rms(broyden)= 0.11552E+01 rms(prec ) = 0.12552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6446 1.9961 0.9797 0.9797 0.6208 0.1094 0.3124 0.3124 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49052497 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403925.20870923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.27786818 PAW double counting = 61788.83227872 -60169.27504048 entropy T*S EENTRO = -0.01542705 eigenvalues EBANDS = -2343.82326419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.36949451 eV energy without entropy = -377.35406746 energy(sigma->0) = -377.36435216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10504 total energy-change (2. order) :-0.4574393E+01 (-0.1074303E+00) number of electron 674.0000010 magnetization 50.4533801 augmentation part 200.7516665 magnetization 34.1397782 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.289022 electrons x Angstroem Tr[quadrupol] -14377.967811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002444 eV added-field ion interaction -4.209252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11264E+01 rms(broyden)= 0.11264E+01 rms(prec ) = 0.12727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 2.0151 1.1310 1.1310 0.6356 0.6356 0.4068 0.2751 0.2751 0.1093 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.44062276 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403944.04199411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.51462409 PAW double counting = 61841.33829869 -60221.62196313 entropy T*S EENTRO = 0.00112231 eigenvalues EBANDS = -2325.92687259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94388739 eV energy without entropy = -381.94500970 energy(sigma->0) = -381.94426149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.6013155E+01 (-0.2543341E+00) number of electron 674.0000010 magnetization 47.5178464 augmentation part 200.4242899 magnetization 32.0032981 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.110844 electrons x Angstroem Tr[quadrupol] -14378.815074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -1.614300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97557E+00 rms(broyden)= 0.97554E+00 rms(prec ) = 0.10244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7313 2.0364 1.3882 1.3882 0.9727 0.5748 0.5748 0.1093 0.2802 0.2802 0.2324 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03765853 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403979.84371137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.03613862 PAW double counting = 61789.69445846 -60168.33495435 entropy T*S EENTRO = 0.00172433 eigenvalues EBANDS = -2296.90063072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.95704190 eV energy without entropy = -387.95876624 energy(sigma->0) = -387.95761668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.5027727E+01 (-0.1447546E+00) number of electron 674.0000010 magnetization 45.9577741 augmentation part 200.2170944 magnetization 31.1417452 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.002702 electrons x Angstroem Tr[quadrupol] -14379.382487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.039354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82223E+00 rms(broyden)= 0.82220E+00 rms(prec ) = 0.87479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.0437 1.4147 1.4147 1.0508 0.5354 0.5354 0.4615 0.1093 0.2775 0.2775 0.2401 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69167174 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404005.45655212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.93332525 PAW double counting = 61724.18543303 -60101.44834433 entropy T*S EENTRO = -0.00166318 eigenvalues EBANDS = -2276.24091417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.98476919 eV energy without entropy = -392.98310602 energy(sigma->0) = -392.98421480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10233 total energy-change (2. order) :-0.1129801E+01 (-0.3434799E-01) number of electron 674.0000010 magnetization 43.3147482 augmentation part 200.1720294 magnetization 28.7941088 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.037322 electrons x Angstroem Tr[quadrupol] -14379.411030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -0.543544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70386E+00 rms(broyden)= 0.70385E+00 rms(prec ) = 0.73196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7333 2.0168 2.0168 1.0305 1.0305 0.7414 0.7414 0.5746 0.1093 0.2780 0.2780 0.2839 0.2287 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10873321 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404009.08472841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.39046709 PAW double counting = 61690.94055641 -60067.73175558 entropy T*S EENTRO = -0.00273847 eigenvalues EBANDS = -2273.08737954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.11457069 eV energy without entropy = -394.11183223 energy(sigma->0) = -394.11365787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.2867508E+01 (-0.7021176E-01) number of electron 674.0000010 magnetization 41.1979552 augmentation part 200.1619189 magnetization 27.5239822 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.090494 electrons x Angstroem Tr[quadrupol] -14379.400177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction -0.777937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64287E+00 rms(broyden)= 0.64287E+00 rms(prec ) = 0.67830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 2.1859 2.1859 0.9495 0.9495 0.8498 0.8498 0.5498 0.3862 0.1093 0.2799 0.2799 0.2546 0.2047 0.2226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87414199 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404009.18901386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.60074950 PAW double counting = 61603.37792232 -59979.13272587 entropy T*S EENTRO = -0.00704698 eigenvalues EBANDS = -2274.85838009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.98207840 eV energy without entropy = -396.97503142 energy(sigma->0) = -396.97972941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.2196268E+01 (-0.4718190E-01) number of electron 674.0000010 magnetization 40.3465547 augmentation part 200.1498738 magnetization 27.5192999 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.126649 electrons x Angstroem Tr[quadrupol] -14379.452612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -4.489577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58821E+00 rms(broyden)= 0.58821E+00 rms(prec ) = 0.61366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.1821 2.1821 0.9749 0.9749 0.8845 0.8845 0.4672 0.4672 0.1093 0.2829 0.2829 0.2514 0.2514 0.2149 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16227228 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404011.02141554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.05662562 PAW double counting = 61552.33635491 -59927.51030545 entropy T*S EENTRO = -0.01723272 eigenvalues EBANDS = -2270.53692055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.17834686 eV energy without entropy = -399.16111415 energy(sigma->0) = -399.17260262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) :-0.7446161E+00 (-0.8806753E-02) number of electron 674.0000010 magnetization 37.6013260 augmentation part 200.1455587 magnetization 25.1663267 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.132924 electrons x Angstroem Tr[quadrupol] -14379.554848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction -6.298397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56213E+00 rms(broyden)= 0.56213E+00 rms(prec ) = 0.57833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7679 2.3756 2.1678 1.1997 1.1997 1.0119 1.0119 0.5477 0.5477 0.5770 0.1093 0.2789 0.2789 0.3121 0.2484 0.2040 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.35340484 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404012.39497059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44125107 PAW double counting = 61552.67140351 -59927.90014053 entropy T*S EENTRO = -0.02134968 eigenvalues EBANDS = -2267.42483619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.92296299 eV energy without entropy = -399.90161332 energy(sigma->0) = -399.91584643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12212 total energy-change (2. order) :-0.2260931E+01 (-0.5310855E-01) number of electron 674.0000010 magnetization 32.4750620 augmentation part 200.1204923 magnetization 21.2194102 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.128759 electrons x Angstroem Tr[quadrupol] -14379.987192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000485 eV added-field ion interaction -6.101037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53879E+00 rms(broyden)= 0.53878E+00 rms(prec ) = 0.55162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 3.5521 2.0138 1.4239 1.4239 0.9595 0.9595 0.6849 0.6119 0.6119 0.1093 0.3512 0.2793 0.2793 0.2666 0.2411 0.2033 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.55079656 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404017.82920812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.61708847 PAW double counting = 61563.58916195 -59939.20024138 entropy T*S EENTRO = -0.01961752 eigenvalues EBANDS = -2262.24414895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.18389440 eV energy without entropy = -402.16427688 energy(sigma->0) = -402.17735523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13843 total energy-change (2. order) :-0.3760592E+01 (-0.1485415E+00) number of electron 674.0000010 magnetization 27.0319385 augmentation part 200.0554301 magnetization 17.6788909 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.150679 electrons x Angstroem Tr[quadrupol] -14380.390594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction -7.139710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53864E+00 rms(broyden)= 0.53862E+00 rms(prec ) = 0.57205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9318 5.3561 2.0974 1.5202 1.5202 0.9220 0.9220 0.7617 0.6505 0.6505 0.4830 0.1093 0.2786 0.2786 0.3206 0.2535 0.2343 0.2044 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.51194406 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404019.32571291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.65468456 PAW double counting = 61525.48431737 -59901.31845507 entropy T*S EENTRO = -0.01488273 eigenvalues EBANDS = -2260.28865578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.94448591 eV energy without entropy = -405.92960318 energy(sigma->0) = -405.93952500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13978 total energy-change (2. order) :-0.3577956E+01 (-0.1367929E+00) number of electron 674.0000010 magnetization 22.3656536 augmentation part 199.9867161 magnetization 15.2580849 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.182803 electrons x Angstroem Tr[quadrupol] -14380.527812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000978 eV added-field ion interaction -8.116429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63738E+00 rms(broyden)= 0.63736E+00 rms(prec ) = 0.69532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9920 6.9937 2.1018 1.5816 1.5816 0.9549 0.9549 0.6675 0.6675 0.6932 0.4974 0.1093 0.3528 0.2791 0.2791 0.2633 0.2564 0.2155 0.2043 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.53491166 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404008.46064730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71037259 PAW double counting = 61441.16901887 -59816.91636945 entropy T*S EENTRO = -0.02598128 eigenvalues EBANDS = -2270.88602156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52244189 eV energy without entropy = -409.49646060 energy(sigma->0) = -409.51378146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13076 total energy-change (2. order) :-0.1787968E+01 (-0.7324908E-01) number of electron 674.0000010 magnetization 21.2159292 augmentation part 199.9853175 magnetization 16.2182152 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.202758 electrons x Angstroem Tr[quadrupol] -14380.611113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001203 eV added-field ion interaction -7.792517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60436E+00 rms(broyden)= 0.60435E+00 rms(prec ) = 0.64888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 7.1570 2.0959 1.5952 1.5952 0.9682 0.9682 0.6797 0.6797 0.6623 0.4314 0.3776 0.1093 0.2795 0.2795 0.2628 0.2628 0.2169 0.2049 0.1978 0.0889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.85859844 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403994.51658323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03762530 PAW double counting = 61385.90673336 -59761.89791301 entropy T*S EENTRO = -0.02712764 eigenvalues EBANDS = -2285.02401806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31041025 eV energy without entropy = -411.28328262 energy(sigma->0) = -411.30136771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10471 total energy-change (2. order) :-0.6435462E+00 (-0.4623632E-02) number of electron 674.0000010 magnetization 22.3852594 augmentation part 199.9806406 magnetization 18.0098367 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.205564 electrons x Angstroem Tr[quadrupol] -14380.626647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001236 eV added-field ion interaction -7.287051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60688E+00 rms(broyden)= 0.60688E+00 rms(prec ) = 0.64864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 7.0334 2.0919 1.5523 1.5523 0.9413 0.9413 0.5820 0.6503 0.6503 0.6659 0.5023 0.5023 0.1093 0.2794 0.2794 0.3072 0.2597 0.2367 0.2040 0.2116 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.36403066 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403990.19937481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37210807 PAW double counting = 61379.88131218 -59756.04787437 entropy T*S EENTRO = -0.02308349 eigenvalues EBANDS = -2289.65334926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.95395642 eV energy without entropy = -411.93087294 energy(sigma->0) = -411.94626193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.1778351E+00 (-0.2716014E-02) number of electron 674.0000010 magnetization 24.6524356 augmentation part 199.9895623 magnetization 19.5416343 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.199330 electrons x Angstroem Tr[quadrupol] -14380.718369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001162 eV added-field ion interaction -6.471320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56751E+00 rms(broyden)= 0.56750E+00 rms(prec ) = 0.60332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9606 6.8291 1.7563 2.0597 1.5196 1.5196 0.9335 0.9335 0.6784 0.6784 0.6449 0.5818 0.5818 0.1093 0.2788 0.2788 0.3475 0.3131 0.2538 0.2420 0.2042 0.2115 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.17983616 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403995.33478636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56333056 PAW double counting = 61389.77428113 -59765.80484852 entropy T*S EENTRO = -0.02912035 eigenvalues EBANDS = -2285.47708857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77612137 eV energy without entropy = -411.74700101 energy(sigma->0) = -411.76641458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) : 0.2552690E+00 (-0.5815424E-02) number of electron 674.0000010 magnetization 27.3740655 augmentation part 199.9900009 magnetization 20.9007089 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.198474 electrons x Angstroem Tr[quadrupol] -14380.776184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001152 eV added-field ion interaction -7.035716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53218E+00 rms(broyden)= 0.53217E+00 rms(prec ) = 0.56616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 6.6678 2.9761 2.0270 1.5070 1.5070 0.9553 0.9553 0.6979 0.6979 0.6451 0.6451 0.6469 0.4012 0.1093 0.2788 0.2788 0.3167 0.2523 0.2464 0.2218 0.2041 0.2107 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.61545017 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404002.27622149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.90755830 PAW double counting = 61422.74271804 -59798.86850085 entropy T*S EENTRO = -0.02799206 eigenvalues EBANDS = -2277.96613906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52085237 eV energy without entropy = -411.49286031 energy(sigma->0) = -411.51152169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11038 total energy-change (2. order) : 0.8721832E-01 (-0.5552820E-02) number of electron 674.0000010 magnetization 32.8043765 augmentation part 199.9990701 magnetization 24.8698817 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.199270 electrons x Angstroem Tr[quadrupol] -14380.805404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001162 eV added-field ion interaction -7.063939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49402E+00 rms(broyden)= 0.49401E+00 rms(prec ) = 0.52437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 6.5367 5.8315 1.9674 1.5109 1.5109 1.0852 1.0852 0.7540 0.7540 0.6632 0.6632 0.6242 0.5338 0.1093 0.3561 0.2790 0.2790 0.3045 0.2567 0.2405 0.2117 0.2041 0.1814 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58721724 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404005.53407407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13508762 PAW double counting = 61464.39059356 -59840.89276433 entropy T*S EENTRO = -0.01740316 eigenvalues EBANDS = -2274.45456549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43363405 eV energy without entropy = -411.41623089 energy(sigma->0) = -411.42783300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13603 total energy-change (2. order) : 0.2065249E+00 (-0.2014005E-01) number of electron 674.0000010 magnetization 33.6673683 augmentation part 200.0433653 magnetization 23.8421285 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.207490 electrons x Angstroem Tr[quadrupol] -14380.695568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001259 eV added-field ion interaction -7.974392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62007E+00 rms(broyden)= 0.62006E+00 rms(prec ) = 0.63878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 6.5576 5.7114 1.9688 1.5085 1.5085 1.0845 1.0845 0.7541 0.7541 0.6635 0.6635 0.6264 0.5335 0.1093 0.3556 0.2790 0.2790 0.3044 0.2567 0.2405 0.2117 0.2041 0.1813 0.1752 0.0223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.67666646 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404000.36399936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74512423 PAW double counting = 61529.64736799 -59907.17714028 entropy T*S EENTRO = -0.00748393 eigenvalues EBANDS = -2278.09991880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22710911 eV energy without entropy = -411.21962519 energy(sigma->0) = -411.22461447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) : 0.3970769E-01 (-0.7044114E-03) number of electron 674.0000010 magnetization 22.2332211 augmentation part 200.0470095 magnetization 12.2364449 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.209544 electrons x Angstroem Tr[quadrupol] -14380.709360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction -8.053339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65492E+00 rms(broyden)= 0.65492E+00 rms(prec ) = 0.67299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0199 8.2337 1.9753 1.9753 1.9844 1.5153 1.5153 1.1489 1.1489 0.7501 0.7501 0.6765 0.6765 0.6844 0.5777 0.1093 0.3845 0.2790 0.2790 0.3135 0.2780 0.2534 0.2405 0.2115 0.2041 0.1781 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.59769448 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -404001.11656942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.84159930 PAW double counting = 61539.29940578 -59916.91108468 entropy T*S EENTRO = -0.00597594 eigenvalues EBANDS = -2277.24474553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18740142 eV energy without entropy = -411.18142548 energy(sigma->0) = -411.18540944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16264 total energy-change (2. order) :-0.1544300E+01 (-0.6366665E-01) number of electron 674.0000010 magnetization 14.5977301 augmentation part 200.0794265 magnetization 8.6277563 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.175608 electrons x Angstroem Tr[quadrupol] -14380.156329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000902 eV added-field ion interaction -6.225147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51721E+00 rms(broyden)= 0.51718E+00 rms(prec ) = 0.52447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 12.1967 2.2985 2.2985 1.9930 1.5728 1.5728 1.2588 1.2588 0.7607 0.7607 0.6677 0.6677 0.6312 0.6312 0.4857 0.1093 0.3473 0.2790 0.2790 0.3083 0.2601 0.2601 0.2401 0.2041 0.2116 0.1785 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.42626956 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403962.15001153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68777997 PAW double counting = 61408.72574115 -59786.05591638 entropy T*S EENTRO = -0.03138758 eigenvalues EBANDS = -2317.68645101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73170123 eV energy without entropy = -412.70031365 energy(sigma->0) = -412.72123871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15691 total energy-change (2. order) :-0.9200106E-01 (-0.2719741E-01) number of electron 674.0000010 magnetization 8.2403943 augmentation part 200.0883803 magnetization 5.7856757 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.141760 electrons x Angstroem Tr[quadrupol] -14379.613928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000588 eV added-field ion interaction -5.025247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59666E+00 rms(broyden)= 0.59663E+00 rms(prec ) = 0.60640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 15.3481 2.3048 2.3048 2.0171 1.6049 1.6049 1.2736 1.2736 0.7525 0.7525 0.6887 0.6887 0.6121 0.6121 0.4888 0.1093 0.3475 0.2790 0.2790 0.3184 0.2891 0.2602 0.2388 0.2041 0.2120 0.2150 0.1781 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.62648382 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403929.48406650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29183140 PAW double counting = 61349.88708964 -59727.47791422 entropy T*S EENTRO = -0.00496941 eigenvalues EBANDS = -2351.01443161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82370229 eV energy without entropy = -412.81873288 energy(sigma->0) = -412.82204582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14796 total energy-change (2. order) :-0.1003453E+01 (-0.1592843E-01) number of electron 674.0000010 magnetization 5.4770204 augmentation part 200.1082844 magnetization 4.3037824 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.113862 electrons x Angstroem Tr[quadrupol] -14379.164070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -2.337697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36998E+00 rms(broyden)= 0.36997E+00 rms(prec ) = 0.37704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 16.2612 2.2994 2.2994 2.0318 1.6196 1.6196 1.2593 1.2593 0.7424 0.7424 0.7023 0.7023 0.5856 0.5856 0.4803 0.1093 0.3483 0.3483 0.2790 0.2790 0.3022 0.2623 0.2365 0.2042 0.2117 0.2285 0.1774 0.1749 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31424208 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403906.99646711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14474329 PAW double counting = 61309.83704714 -59687.50901224 entropy T*S EENTRO = 0.01757845 eigenvalues EBANDS = -2375.98756180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82715561 eV energy without entropy = -413.84473406 energy(sigma->0) = -413.83301509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11622 total energy-change (2. order) :-0.3860340E+00 (-0.2773027E-02) number of electron 674.0000010 magnetization 5.4497791 augmentation part 200.1186397 magnetization 4.5989835 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.109002 electrons x Angstroem Tr[quadrupol] -14378.896296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -2.563128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26065E+00 rms(broyden)= 0.26065E+00 rms(prec ) = 0.26600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 16.2300 2.3127 2.3127 2.0301 1.6192 1.6192 1.2565 1.2565 0.7390 0.7390 0.6995 0.6995 0.5877 0.5877 0.4889 0.1093 0.2790 0.2790 0.3385 0.3208 0.2190 0.2190 0.2890 0.2614 0.2391 0.2115 0.2041 0.1927 0.1774 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08884258 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403896.77225242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71037713 PAW double counting = 61296.75977957 -59674.41326989 entropy T*S EENTRO = 0.00902643 eigenvalues EBANDS = -2385.94796764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21318965 eV energy without entropy = -414.22221608 energy(sigma->0) = -414.21619846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.5740485E-02 (-0.2281961E-03) number of electron 674.0000010 magnetization 5.1070626 augmentation part 200.1188267 magnetization 4.2749976 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.108507 electrons x Angstroem Tr[quadrupol] -14378.845882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction -2.551505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24976E+00 rms(broyden)= 0.24976E+00 rms(prec ) = 0.25513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 17.9928 2.4507 2.4507 1.7909 1.7909 1.7706 1.2573 1.2573 0.9505 0.9505 0.6954 0.6954 0.7038 0.7038 0.6188 0.6188 0.5069 0.1093 0.3694 0.2790 0.2790 0.3344 0.3062 0.2583 0.2538 0.2405 0.2116 0.2041 0.1784 0.1745 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10046905 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403895.12723989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71194320 PAW double counting = 61301.21522313 -59678.89133058 entropy T*S EENTRO = 0.00850728 eigenvalues EBANDS = -2387.57729595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20744917 eV energy without entropy = -414.21595645 energy(sigma->0) = -414.21028493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14421 total energy-change (2. order) :-0.4656517E+00 (-0.3404478E-02) number of electron 674.0000010 magnetization 3.1015313 augmentation part 200.1579622 magnetization 2.4122409 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.078678 electrons x Angstroem Tr[quadrupol] -14378.156923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -1.380598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18000E+00 rms(broyden)= 0.18000E+00 rms(prec ) = 0.18568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 20.2551 2.1962 2.1962 2.1155 2.1155 1.5480 1.4083 1.4083 1.0103 1.0103 0.7007 0.7007 0.6567 0.6567 0.6142 0.6142 0.5252 0.5252 0.1093 0.3591 0.2790 0.2790 0.3118 0.2923 0.2546 0.2546 0.2402 0.2116 0.2041 0.1784 0.1745 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.27153881 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403868.68551188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05373128 PAW double counting = 61365.09231513 -59743.54482450 entropy T*S EENTRO = 0.00631758 eigenvalues EBANDS = -2414.21894186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67310085 eV energy without entropy = -414.67941843 energy(sigma->0) = -414.67520671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14222 total energy-change (2. order) :-0.4560323E+00 (-0.3131538E-02) number of electron 674.0000010 magnetization 1.4828222 augmentation part 200.1939254 magnetization 1.1846551 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.055465 electrons x Angstroem Tr[quadrupol] -14377.514704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -0.476810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10669E+00 rms(broyden)= 0.10668E+00 rms(prec ) = 0.11168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 21.4625 2.0709 2.0709 2.2735 2.2735 1.4783 1.4783 1.5646 1.0532 1.0532 0.7624 0.7624 0.6668 0.6668 0.6245 0.6245 0.6347 0.4560 0.1093 0.3741 0.3569 0.2790 0.2790 0.3088 0.2710 0.2592 0.2486 0.2411 0.2116 0.2041 0.1784 0.1745 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17541852 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403843.93732076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43641389 PAW double counting = 61383.85102593 -59762.72076373 entropy T*S EENTRO = -0.00050121 eigenvalues EBANDS = -2439.28568036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12913314 eV energy without entropy = -415.12863193 energy(sigma->0) = -415.12896607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13396 total energy-change (2. order) :-0.4275585E+00 (-0.2136375E-02) number of electron 674.0000010 magnetization 1.0074851 augmentation part 200.2105582 magnetization 1.0357481 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.013240 electrons x Angstroem Tr[quadrupol] -14376.896417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.548371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11103E+00 rms(broyden)= 0.11102E+00 rms(prec ) = 0.12111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 21.6351 2.2765 2.2765 2.0647 2.0647 1.6056 1.5036 1.5036 1.0937 1.0937 0.8001 0.8001 0.6717 0.6717 0.6473 0.6096 0.6096 0.4495 0.4495 0.1093 0.3630 0.2790 0.2790 0.3123 0.2866 0.2588 0.2499 0.2412 0.2041 0.2119 0.2110 0.1784 0.1745 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10394270 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403824.85930519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93656754 PAW double counting = 61380.44149171 -59759.34113150 entropy T*S EENTRO = -0.00131921 eigenvalues EBANDS = -2458.18921231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55669167 eV energy without entropy = -415.55537247 energy(sigma->0) = -415.55625194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11971 total energy-change (2. order) :-0.2210235E+00 (-0.9933406E-03) number of electron 674.0000010 magnetization 1.1167771 augmentation part 200.2110830 magnetization 1.2256002 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.008216 electrons x Angstroem Tr[quadrupol] -14376.616389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.462851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84844E-01 rms(broyden)= 0.84842E-01 rms(prec ) = 0.95792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 21.7392 2.3827 2.3827 2.0347 2.0347 1.5219 1.5219 1.5876 1.1498 1.1498 0.8533 0.8533 0.6811 0.6811 0.7229 0.6072 0.6072 0.5711 0.5711 0.1093 0.3688 0.3465 0.2790 0.2790 0.3076 0.2839 0.2535 0.2535 0.2404 0.2116 0.2041 0.1784 0.1679 0.1745 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11516705 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403815.28504049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69724365 PAW double counting = 61376.91078371 -59755.72102496 entropy T*S EENTRO = -0.00165145 eigenvalues EBANDS = -2468.84546724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77771515 eV energy without entropy = -415.77606370 energy(sigma->0) = -415.77716466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12784 total energy-change (2. order) :-0.1986921E+00 (-0.2266634E-02) number of electron 674.0000010 magnetization 0.9752744 augmentation part 200.2048601 magnetization 1.0374366 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.014476 electrons x Angstroem Tr[quadrupol] -14376.054662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.901847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70351E-01 rms(broyden)= 0.70350E-01 rms(prec ) = 0.74793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 22.2826 2.5208 2.5208 2.0242 2.0242 1.5627 1.5627 1.3852 1.3852 0.9478 0.9478 0.8580 0.8580 0.7135 0.7135 0.6329 0.6329 0.5447 0.5447 0.4753 0.1093 0.3673 0.2790 0.2790 0.3201 0.3052 0.2735 0.2552 0.2511 0.2406 0.2116 0.2041 0.1784 0.1745 0.1684 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55415955 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403799.73927955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49284750 PAW double counting = 61382.50003701 -59761.17175950 entropy T*S EENTRO = -0.00192140 eigenvalues EBANDS = -2484.96276540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97640722 eV energy without entropy = -415.97448581 energy(sigma->0) = -415.97576675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12507 total energy-change (2. order) : 0.1503257E-01 (-0.1763022E-02) number of electron 674.0000010 magnetization 0.6425124 augmentation part 200.2036241 magnetization 0.6995827 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.015891 electrons x Angstroem Tr[quadrupol] -14375.468664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.942624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64630E-01 rms(broyden)= 0.64629E-01 rms(prec ) = 0.66693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 22.6770 2.4571 2.4571 2.0308 2.0308 2.0236 1.6549 1.3393 1.3393 1.0034 1.0034 0.7492 0.7492 0.7813 0.7813 0.6598 0.6598 0.5953 0.5953 0.5019 0.1093 0.3825 0.3534 0.2790 0.2790 0.3099 0.2941 0.2655 0.2523 0.2523 0.2405 0.2041 0.2116 0.1784 0.1745 0.1681 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59493480 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403782.87894486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48350280 PAW double counting = 61385.46156383 -59764.02648309 entropy T*S EENTRO = -0.00200387 eigenvalues EBANDS = -2501.94621885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96137465 eV energy without entropy = -415.95937078 energy(sigma->0) = -415.96070669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.9066499E-01 (-0.4996738E-03) number of electron 674.0000010 magnetization 0.3922749 augmentation part 200.2043340 magnetization 0.4866517 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.020803 electrons x Angstroem Tr[quadrupol] -14375.213694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.234003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57708E-01 rms(broyden)= 0.57707E-01 rms(prec ) = 0.61153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 22.9386 2.6883 2.5103 2.5103 2.0499 2.0499 1.5917 1.4059 1.4059 1.0681 1.0681 0.8118 0.8118 0.8395 0.6778 0.6778 0.5985 0.5985 0.6138 0.5584 0.5128 0.1093 0.3645 0.2790 0.2790 0.3385 0.3087 0.2858 0.2041 0.2116 0.2405 0.2555 0.2536 0.2479 0.1784 0.1745 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88630822 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403774.46102478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38280385 PAW double counting = 61377.91492987 -59756.37813177 entropy T*S EENTRO = -0.00142588 eigenvalues EBANDS = -2510.74777375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05203964 eV energy without entropy = -416.05061376 energy(sigma->0) = -416.05156435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11806 total energy-change (2. order) :-0.8763899E-01 (-0.8373828E-03) number of electron 674.0000010 magnetization 0.3798889 augmentation part 200.2056734 magnetization 0.4836408 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.018249 electrons x Angstroem Tr[quadrupol] -14374.821431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.082477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54852E-01 rms(broyden)= 0.54851E-01 rms(prec ) = 0.59338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 23.0412 3.6511 2.0567 2.0567 2.2970 2.2970 1.7104 1.4705 1.4705 1.1404 1.1404 0.8385 0.8385 0.6931 0.6931 0.7534 0.6142 0.6142 0.6442 0.6442 0.5037 0.1093 0.3755 0.3755 0.2790 0.2790 0.3264 0.3048 0.2823 0.2041 0.2116 0.2536 0.2536 0.2408 0.2445 0.1784 0.1745 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73478597 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403762.63702477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28199862 PAW double counting = 61371.69138985 -59750.04180686 entropy T*S EENTRO = -0.00074383 eigenvalues EBANDS = -2522.52055219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13967862 eV energy without entropy = -416.13893480 energy(sigma->0) = -416.13943068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12263 total energy-change (2. order) :-0.7354385E-01 (-0.1003865E-02) number of electron 674.0000010 magnetization 0.2505791 augmentation part 200.2063555 magnetization 0.3184858 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.003925 electrons x Angstroem Tr[quadrupol] -14374.323760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.221133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40669E-01 rms(broyden)= 0.40668E-01 rms(prec ) = 0.45851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 23.1960 4.8457 2.3074 2.3074 2.0427 2.0427 1.8404 1.3882 1.3882 1.1971 1.1971 0.9291 0.9291 0.7376 0.7376 0.7432 0.7432 0.6830 0.6090 0.6090 0.5728 0.4902 0.1093 0.3602 0.3602 0.2790 0.2790 0.3096 0.3044 0.2798 0.2041 0.2116 0.2546 0.2520 0.2406 0.2426 0.1784 0.1745 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87345117 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403748.85786235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18605912 PAW double counting = 61373.92106773 -59752.20890170 entropy T*S EENTRO = -0.00088808 eigenvalues EBANDS = -2535.47842295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21322248 eV energy without entropy = -416.21233440 energy(sigma->0) = -416.21292645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12155 total energy-change (2. order) :-0.1368116E+00 (-0.7992595E-03) number of electron 674.0000010 magnetization 0.0391139 augmentation part 200.2042950 magnetization 0.0784153 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.014118 electrons x Angstroem Tr[quadrupol] -14373.980356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.711102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32942E-01 rms(broyden)= 0.32941E-01 rms(prec ) = 0.40880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 23.3847 5.9881 2.4387 2.4387 2.0395 2.0395 1.9334 1.3831 1.3831 1.1850 1.1850 1.0153 1.0153 0.7861 0.7861 0.7017 0.7017 0.5960 0.5960 0.6351 0.5902 0.5181 0.1093 0.3932 0.3932 0.3520 0.2790 0.2790 0.3094 0.2990 0.2772 0.2041 0.2116 0.2535 0.2535 0.2409 0.2418 0.1784 0.1745 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94121049 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403738.66012050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02915712 PAW double counting = 61371.26652165 -59749.48204485 entropy T*S EENTRO = -0.00073364 eigenvalues EBANDS = -2544.79629892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35003407 eV energy without entropy = -416.34930043 energy(sigma->0) = -416.34978953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11161 total energy-change (2. order) :-0.6784906E-01 (-0.2582097E-03) number of electron 674.0000010 magnetization -0.1314221 augmentation part 200.2035584 magnetization -0.0805927 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.022313 electrons x Angstroem Tr[quadrupol] -14373.841938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.057287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24693E-01 rms(broyden)= 0.24692E-01 rms(prec ) = 0.29254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 23.5150 7.6266 2.4940 2.4940 2.0378 2.0378 1.9760 1.3958 1.3958 1.3600 1.3600 1.0296 1.0296 0.8119 0.8119 0.7018 0.7018 0.6753 0.6130 0.6130 0.6311 0.6311 0.4826 0.1093 0.3934 0.3629 0.2790 0.2790 0.3253 0.3060 0.2944 0.2041 0.2116 0.2725 0.2545 0.2525 0.2407 0.2417 0.1784 0.1745 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59501704 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403734.38201679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94551083 PAW double counting = 61371.10983155 -59749.32705389 entropy T*S EENTRO = -0.00083436 eigenvalues EBANDS = -2548.71061208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41788313 eV energy without entropy = -416.41704877 energy(sigma->0) = -416.41760501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10953 total energy-change (2. order) :-0.7671518E-01 (-0.1452714E-03) number of electron 674.0000010 magnetization -0.1604232 augmentation part 200.2040759 magnetization -0.0922750 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.030888 electrons x Angstroem Tr[quadrupol] -14373.765552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.371421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21549E-01 rms(broyden)= 0.21548E-01 rms(prec ) = 0.26171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 23.5516 8.8714 2.6266 2.6266 2.0371 2.0371 1.9015 1.4110 1.4110 1.5061 1.5061 1.0459 1.0459 0.8162 0.8162 0.7085 0.7085 0.7019 0.6605 0.6605 0.6165 0.6165 0.4955 0.4339 0.1093 0.3619 0.3619 0.2790 0.2790 0.3167 0.3039 0.2908 0.2041 0.2116 0.2712 0.2535 0.2535 0.2411 0.2411 0.1784 0.1745 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28086919 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403732.32864055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85756645 PAW double counting = 61377.18336649 -59755.47664505 entropy T*S EENTRO = -0.00122561 eigenvalues EBANDS = -2550.36216382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49459831 eV energy without entropy = -416.49337271 energy(sigma->0) = -416.49418978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10822 total energy-change (2. order) :-0.7273838E-01 (-0.8181718E-04) number of electron 674.0000010 magnetization -0.1477028 augmentation part 200.2053524 magnetization -0.0860382 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.040529 electrons x Angstroem Tr[quadrupol] -14373.752133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.678568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16521E-01 rms(broyden)= 0.16521E-01 rms(prec ) = 0.19616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 23.4928 10.1698 2.7169 2.7169 2.0394 2.0394 1.9336 1.9336 1.4162 1.4162 1.2781 1.0503 1.0503 0.8114 0.8114 0.7064 0.7064 0.7351 0.7351 0.6076 0.6076 0.6564 0.6564 0.4820 0.1093 0.3731 0.3731 0.2790 0.2790 0.3342 0.3025 0.3025 0.2797 0.2041 0.2116 0.2594 0.2555 0.2523 0.2408 0.2416 0.1784 0.1745 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97370190 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403732.09912859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78205877 PAW double counting = 61381.17577451 -59759.52445596 entropy T*S EENTRO = -0.00137332 eigenvalues EBANDS = -2550.22618859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56733669 eV energy without entropy = -416.56596338 energy(sigma->0) = -416.56687892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.3733003E-01 (-0.5009163E-04) number of electron 674.0000010 magnetization -0.0985509 augmentation part 200.2063227 magnetization -0.0510461 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.049485 electrons x Angstroem Tr[quadrupol] -14373.773936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -2.049483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10301E-01 rms(broyden)= 0.10300E-01 rms(prec ) = 0.10666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 23.1551 10.9860 2.7303 1.8678 1.8678 1.9489 1.9489 1.5759 1.5759 1.0406 1.0406 0.7961 0.7961 0.7942 0.7942 0.6317 0.6317 0.5353 0.5353 0.5450 0.4102 0.3637 0.3637 0.3394 0.2983 0.2983 0.3069 0.1665 0.1679 0.1741 0.1782 0.2028 0.2028 0.2113 0.2756 0.2476 0.2476 0.2433 0.2448 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60276417 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403733.11006538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75025309 PAW double counting = 61380.91220407 -59759.27393954 entropy T*S EENTRO = -0.00142516 eigenvalues EBANDS = -2548.83673255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60466672 eV energy without entropy = -416.60324156 energy(sigma->0) = -416.60419167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.5944136E-02 (-0.1787820E-04) number of electron 674.0000010 magnetization -0.0463732 augmentation part 200.2056710 magnetization -0.0127218 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.055858 electrons x Angstroem Tr[quadrupol] -14373.799629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -2.146763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69433E-02 rms(broyden)= 0.69430E-02 rms(prec ) = 0.72952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 23.0212 11.4186 2.7261 1.8959 1.8959 1.8686 1.8686 1.5591 1.5591 1.3707 0.9715 0.7955 0.7955 0.7948 0.7948 0.6774 0.6774 0.5631 0.5631 0.5801 0.4298 0.3931 0.3591 0.3591 0.3333 0.3073 0.2986 0.2986 0.1665 0.1679 0.1742 0.1783 0.2074 0.2074 0.2081 0.2760 0.2470 0.2470 0.2416 0.2500 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50546447 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403733.98460571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75385952 PAW double counting = 61379.90528179 -59758.25690215 entropy T*S EENTRO = -0.00138218 eigenvalues EBANDS = -2547.88460119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61061086 eV energy without entropy = -416.60922868 energy(sigma->0) = -416.61015013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9401 total energy-change (2. order) :-0.2630936E-02 (-0.9946849E-05) number of electron 674.0000010 magnetization -0.0253320 augmentation part 200.2056725 magnetization -0.0042902 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.060124 electrons x Angstroem Tr[quadrupol] -14373.819955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction -2.310731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43124E-02 rms(broyden)= 0.43122E-02 rms(prec ) = 0.48280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 22.9449 11.7254 2.7094 1.8886 1.8886 1.8870 1.8870 1.5801 1.5801 1.3670 1.2941 0.7946 0.7946 0.9178 0.7805 0.7805 0.6311 0.6311 0.5526 0.5526 0.5466 0.4135 0.3622 0.3622 0.3412 0.3151 0.3151 0.1665 0.1680 0.1741 0.1782 0.3025 0.3025 0.2015 0.2015 0.2106 0.2764 0.2500 0.2500 0.2514 0.2415 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.34148199 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403734.86439040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75562794 PAW double counting = 61379.63100343 -59757.99074767 entropy T*S EENTRO = -0.00141032 eigenvalues EBANDS = -2546.83708135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61324180 eV energy without entropy = -416.61183147 energy(sigma->0) = -416.61277169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8447 total energy-change (2. order) :-0.2202015E-02 (-0.5531468E-05) number of electron 674.0000010 magnetization -0.0170488 augmentation part 200.2051277 magnetization -0.0037016 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.065227 electrons x Angstroem Tr[quadrupol] -14373.859883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction -2.312252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37422E-02 rms(broyden)= 0.37420E-02 rms(prec ) = 0.46364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 22.9057 11.9277 2.6529 2.3909 1.8792 1.8792 1.8404 1.6104 1.6104 1.3776 1.3776 0.8051 0.8051 0.8428 0.8428 0.7950 0.6562 0.6562 0.5562 0.5562 0.5561 0.4626 0.3972 0.3657 0.3657 0.3398 0.3033 0.3033 0.3073 0.1665 0.1680 0.1740 0.1782 0.2008 0.2008 0.2107 0.2868 0.2766 0.2497 0.2497 0.2513 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33994149 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403736.04512533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75908202 PAW double counting = 61378.81665847 -59757.18136658 entropy T*S EENTRO = -0.00143585 eigenvalues EBANDS = -2545.65547262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61544381 eV energy without entropy = -416.61400796 energy(sigma->0) = -416.61496520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7841 total energy-change (2. order) :-0.1974720E-02 (-0.3436906E-05) number of electron 674.0000010 magnetization -0.0065467 augmentation part 200.2045397 magnetization 0.0018423 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.069323 electrons x Angstroem Tr[quadrupol] -14373.898598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction -2.250596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28001E-02 rms(broyden)= 0.27998E-02 rms(prec ) = 0.34588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 22.8797 12.0807 3.0197 2.5156 1.8828 1.8828 2.0004 1.5843 1.5843 1.3628 1.3628 1.0660 0.8034 0.8034 0.8490 0.8490 0.6708 0.6708 0.6242 0.6242 0.5628 0.5628 0.3957 0.3783 0.3560 0.3560 0.3452 0.1665 0.1680 0.1740 0.1782 0.3058 0.3058 0.3081 0.2009 0.2009 0.2107 0.2816 0.2736 0.2497 0.2497 0.2513 0.2411 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40158189 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403737.14862293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76192308 PAW double counting = 61378.15455146 -59756.52400117 entropy T*S EENTRO = -0.00145883 eigenvalues EBANDS = -2544.61366662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61741853 eV energy without entropy = -416.61595971 energy(sigma->0) = -416.61693226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7377 total energy-change (2. order) :-0.1286637E-02 (-0.2165077E-05) number of electron 674.0000010 magnetization -0.0055209 augmentation part 200.2042592 magnetization -0.0012236 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.072682 electrons x Angstroem Tr[quadrupol] -14373.931513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -2.142798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22268E-02 rms(broyden)= 0.22265E-02 rms(prec ) = 0.26730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 16.2364 12.0844 3.1528 2.5313 1.6690 1.6690 2.0903 1.5713 1.5529 1.0313 1.0313 0.7429 0.7429 0.8027 0.8027 0.6329 0.6329 0.5646 0.5096 0.4310 0.4310 0.3869 0.3735 0.1644 0.1644 0.1671 0.1784 0.1743 0.3441 0.3248 0.2109 0.3048 0.3024 0.2799 0.2726 0.2661 0.2356 0.2440 0.2442 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50936560 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403738.06001257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76457030 PAW double counting = 61377.50430450 -59755.87499984 entropy T*S EENTRO = -0.00146236 eigenvalues EBANDS = -2543.81274539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61870517 eV energy without entropy = -416.61724280 energy(sigma->0) = -416.61821771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6728 total energy-change (2. order) :-0.5176635E-03 (-0.1130402E-05) number of electron 674.0000010 magnetization -0.0105318 augmentation part 200.2040928 magnetization -0.0067260 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.074715 electrons x Angstroem Tr[quadrupol] -14373.968559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -1.756904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13637E-02 rms(broyden)= 0.13633E-02 rms(prec ) = 0.16411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 16.1784 12.1686 3.2353 2.5397 2.2531 1.6964 1.6964 1.5864 1.5864 1.0374 1.0374 0.7440 0.7440 0.8457 0.7881 0.7881 0.6011 0.5724 0.5724 0.4917 0.4275 0.4275 0.3874 0.3709 0.1611 0.1656 0.1672 0.1783 0.1744 0.3283 0.2110 0.3143 0.2985 0.2935 0.2766 0.2683 0.2640 0.2354 0.2512 0.2434 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89525100 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403738.68543986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76734822 PAW double counting = 61377.09973672 -59755.46818824 entropy T*S EENTRO = -0.00144851 eigenvalues EBANDS = -2543.57875674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61922283 eV energy without entropy = -416.61777432 energy(sigma->0) = -416.61874000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6580 total energy-change (2. order) :-0.7525601E-03 (-0.6309254E-06) number of electron 674.0000010 magnetization -0.0112058 augmentation part 200.2039729 magnetization -0.0068953 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.075841 electrons x Angstroem Tr[quadrupol] -14373.997773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -1.330818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11470E-02 rms(broyden)= 0.11465E-02 rms(prec ) = 0.12597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 16.1910 12.2329 3.3290 2.6362 2.3237 1.6810 1.6810 1.6902 1.6902 1.0835 1.0178 1.0178 0.7440 0.7440 0.7862 0.7862 0.6310 0.6310 0.5759 0.5172 0.4386 0.4386 0.3967 0.3694 0.3619 0.1595 0.1660 0.1672 0.1783 0.1743 0.3279 0.2105 0.3087 0.3020 0.2842 0.2767 0.2665 0.2351 0.2545 0.2518 0.2433 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32133227 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.03440156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76776433 PAW double counting = 61376.92480036 -59755.29334622 entropy T*S EENTRO = -0.00145056 eigenvalues EBANDS = -2543.65694860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61997539 eV energy without entropy = -416.61852483 energy(sigma->0) = -416.61949187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5911 total energy-change (2. order) :-0.4990694E-03 (-0.4538752E-06) number of electron 674.0000010 magnetization -0.0201508 augmentation part 200.2038294 magnetization -0.0158855 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.078529 electrons x Angstroem Tr[quadrupol] -14373.859325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -4.189565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18677E-02 rms(broyden)= 0.18674E-02 rms(prec ) = 0.25879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 15.7363 12.1950 3.5170 2.6809 2.3772 1.7238 1.7238 1.7620 1.7620 1.2886 1.0274 1.0274 0.7373 0.7373 0.8288 0.8288 0.6686 0.6686 0.5754 0.5098 0.4547 0.4547 0.0950 0.4661 0.3777 0.3777 0.1666 0.1679 0.1744 0.1782 0.3489 0.3313 0.2107 0.3083 0.3011 0.2830 0.2767 0.2680 0.2337 0.2514 0.2502 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46257341 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.34552514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76837531 PAW double counting = 61376.87310674 -59755.24216264 entropy T*S EENTRO = -0.00145632 eigenvalues EBANDS = -2540.48766040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62047446 eV energy without entropy = -416.61901814 energy(sigma->0) = -416.61998902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5119 total energy-change (2. order) :-0.3539906E-03 (-0.2403410E-06) number of electron 674.0000010 magnetization -0.0149945 augmentation part 200.2038615 magnetization -0.0090394 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.080177 electrons x Angstroem Tr[quadrupol] -14373.800871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -5.473617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18078E-02 rms(broyden)= 0.18075E-02 rms(prec ) = 0.24519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 15.7620 12.1940 4.3147 2.6516 2.4541 1.7140 1.7140 1.9854 1.6318 1.4431 1.0305 1.0305 0.7390 0.7390 0.8476 0.8476 0.6808 0.6808 0.6936 0.5418 0.1080 0.5071 0.4454 0.4454 0.3778 0.3778 0.1666 0.1679 0.1744 0.1781 0.3466 0.3466 0.3334 0.2119 0.2241 0.3019 0.3019 0.2763 0.2824 0.2665 0.2518 0.2503 0.2424 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17851337 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.51199506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76852826 PAW double counting = 61376.81737647 -59755.18673765 entropy T*S EENTRO = -0.00145257 eigenvalues EBANDS = -2539.03733585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62082845 eV energy without entropy = -416.61937588 energy(sigma->0) = -416.62034426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4956 total energy-change (2. order) :-0.2049156E-03 (-0.2085987E-06) number of electron 674.0000010 magnetization -0.0067473 augmentation part 200.2038192 magnetization -0.0022431 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.080655 electrons x Angstroem Tr[quadrupol] -14373.793569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -5.746832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86429E-03 rms(broyden)= 0.86362E-03 rms(prec ) = 0.87874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 11.5242 11.5242 4.0753 2.6484 1.7443 1.7443 2.1041 1.9385 1.5505 0.7180 0.7180 0.9288 0.9288 0.8061 0.8061 0.7151 0.6449 0.6449 0.0382 0.5725 0.5106 0.4260 0.4260 0.4049 0.3496 0.3443 0.1777 0.1740 0.1665 0.1679 0.3116 0.3079 0.2223 0.2815 0.2716 0.2716 0.2521 0.2475 0.2402 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90529611 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.72613322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76922086 PAW double counting = 61376.80409656 -59755.17386563 entropy T*S EENTRO = -0.00145036 eigenvalues EBANDS = -2538.55047227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62103337 eV energy without entropy = -416.61958301 energy(sigma->0) = -416.62054991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5948 total energy-change (2. order) :-0.4812601E-04 (-0.2155240E-06) number of electron 674.0000010 magnetization -0.0078119 augmentation part 200.2037635 magnetization -0.0050169 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.080850 electrons x Angstroem Tr[quadrupol] -14373.797830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -5.760786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64206E-03 rms(broyden)= 0.64125E-03 rms(prec ) = 0.77570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 11.4994 11.4994 4.0804 2.6419 1.7703 1.7703 2.2007 1.9131 1.5420 0.9722 0.9722 0.7179 0.7179 0.7978 0.7978 0.0354 0.7162 0.6534 0.6534 0.5974 0.5974 0.4489 0.4045 0.4045 0.1778 0.1740 0.1665 0.1680 0.3462 0.3462 0.3382 0.2226 0.3128 0.3083 0.2859 0.2732 0.2722 0.2523 0.2401 0.2473 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.89134086 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.93275770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76991685 PAW double counting = 61376.80892986 -59755.17945693 entropy T*S EENTRO = -0.00145153 eigenvalues EBANDS = -2538.32987749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62108149 eV energy without entropy = -416.61962997 energy(sigma->0) = -416.62059765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.6904141E-04 (-0.2129100E-07) number of electron 674.0000010 magnetization -0.0056337 augmentation part 200.2037825 magnetization -0.0026865 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.080690 electrons x Angstroem Tr[quadrupol] -14373.796665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -5.749338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69548E-03 rms(broyden)= 0.69476E-03 rms(prec ) = 0.86377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 11.5204 11.5204 4.0999 2.6402 1.7560 1.7560 2.2855 1.9057 1.5436 1.0318 0.9852 0.7177 0.7177 0.7899 0.7899 0.7793 0.7203 0.6626 0.6626 0.6069 0.0382 0.4693 0.4075 0.3978 0.3647 0.3647 0.1777 0.1740 0.1679 0.1666 0.3558 0.3447 0.2224 0.3122 0.3064 0.2842 0.2391 0.2524 0.2466 0.2433 0.2732 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90278991 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.92412057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76972262 PAW double counting = 61376.78992086 -59755.16014220 entropy T*S EENTRO = -0.00145212 eigenvalues EBANDS = -2538.35014362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62115054 eV energy without entropy = -416.61969842 energy(sigma->0) = -416.62066650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.7149213E-04 (-0.3672503E-07) number of electron 674.0000010 magnetization -0.0048116 augmentation part 200.2037988 magnetization -0.0025362 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.080443 electrons x Angstroem Tr[quadrupol] -14373.807755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -5.491729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74383E-03 rms(broyden)= 0.74315E-03 rms(prec ) = 0.98790E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 11.5226 11.5226 4.1101 2.6404 2.4355 1.7572 1.7572 1.9420 1.5551 1.1782 0.8724 0.8724 0.9288 0.9288 0.7196 0.7196 0.7168 0.6793 0.6793 0.6140 0.0413 0.5675 0.4662 0.4028 0.3968 0.3968 0.3547 0.3508 0.1665 0.1680 0.1778 0.1741 0.2116 0.3123 0.3065 0.2308 0.2859 0.2421 0.2464 0.2525 0.2525 0.2756 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16040050 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.95299844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76966878 PAW double counting = 61376.77679622 -59755.14676173 entropy T*S EENTRO = -0.00145044 eigenvalues EBANDS = -2538.57915150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62122203 eV energy without entropy = -416.61977159 energy(sigma->0) = -416.62073855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3688 total energy-change (2. order) :-0.1105797E-03 (-0.7078900E-07) number of electron 674.0000010 magnetization -0.0045747 augmentation part 200.2038032 magnetization -0.0026984 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.080215 electrons x Angstroem Tr[quadrupol] -14373.817606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -5.236858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56148E-03 rms(broyden)= 0.56058E-03 rms(prec ) = 0.70706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 11.6778 11.6778 4.1603 2.7229 2.6411 1.7509 1.7509 2.0220 1.6202 1.3169 0.8989 0.8989 0.9942 0.9942 0.7056 0.7056 0.7424 0.6796 0.6796 0.6558 0.5892 0.0437 0.4657 0.4263 0.4263 0.3980 0.3518 0.3518 0.3445 0.1944 0.1776 0.1740 0.1665 0.1677 0.2214 0.3110 0.3065 0.2836 0.2759 0.2703 0.2519 0.2519 0.2422 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41527182 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.97091076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76958173 PAW double counting = 61376.76212093 -59755.13172787 entropy T*S EENTRO = -0.00145131 eigenvalues EBANDS = -2538.81649173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62133261 eV energy without entropy = -416.61988130 energy(sigma->0) = -416.62084884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3501 total energy-change (2. order) :-0.1124764E-03 (-0.6628100E-07) number of electron 674.0000010 magnetization -0.0058640 augmentation part 200.2038127 magnetization -0.0042164 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.080004 electrons x Angstroem Tr[quadrupol] -14373.826113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -4.984356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35192E-03 rms(broyden)= 0.35047E-03 rms(prec ) = 0.35533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 12.1952 4.3941 4.3941 2.8313 2.1902 2.1902 1.5057 1.2272 1.2272 1.1676 1.1676 0.7133 0.7133 0.8974 0.8190 0.6919 0.6919 0.0350 0.6259 0.5740 0.4639 0.4639 0.4225 0.4031 0.3666 0.1764 0.1665 0.1683 0.1890 0.3292 0.3134 0.3134 0.3023 0.2763 0.2724 0.2369 0.2569 0.2520 0.2471 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.66777528 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.95829033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76937458 PAW double counting = 61376.76625733 -59755.13558128 entropy T*S EENTRO = -0.00144951 eigenvalues EBANDS = -2539.08180574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62144508 eV energy without entropy = -416.61999558 energy(sigma->0) = -416.62096191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3036 total energy-change (2. order) :-0.8690042E-04 (-0.2853909E-07) number of electron 674.0000010 magnetization -0.0038393 augmentation part 200.2038312 magnetization -0.0020963 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.079656 electrons x Angstroem Tr[quadrupol] -14373.835906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction -4.725018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42655E-03 rms(broyden)= 0.42536E-03 rms(prec ) = 0.47973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 12.2151 4.6304 4.6304 3.0836 2.1545 1.7459 1.7459 1.3227 1.3227 1.2615 1.0452 0.9669 0.9669 0.7215 0.7215 0.6977 0.6977 0.6275 0.0359 0.5408 0.4954 0.4350 0.4350 0.4236 0.4058 0.3657 0.1682 0.1665 0.1764 0.1851 0.3268 0.3268 0.3085 0.2997 0.2765 0.2722 0.2361 0.2530 0.2530 0.2472 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92711492 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.95030745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76923394 PAW double counting = 61376.75105439 -59755.12031664 entropy T*S EENTRO = -0.00145042 eigenvalues EBANDS = -2539.34913531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62153198 eV energy without entropy = -416.62008156 energy(sigma->0) = -416.62104851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3243 total energy-change (2. order) :-0.7074034E-04 (-0.3966745E-07) number of electron 674.0000010 magnetization -0.0014027 augmentation part 200.2038133 magnetization -0.0002402 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.079396 electrons x Angstroem Tr[quadrupol] -14373.845663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -4.472701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36701E-03 rms(broyden)= 0.36564E-03 rms(prec ) = 0.46043E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 12.2586 4.5387 4.5387 3.3786 2.1399 1.8186 1.8186 1.4405 1.4405 1.3594 1.0642 1.0642 0.9335 0.7116 0.7116 0.7666 0.6857 0.6246 0.6246 0.5844 0.0363 0.4504 0.4504 0.4230 0.4122 0.3791 0.3791 0.1765 0.1684 0.1665 0.1857 0.3345 0.3059 0.3059 0.2924 0.2292 0.2757 0.2721 0.2523 0.2523 0.2439 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17943307 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.95765750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76924329 PAW double counting = 61376.77719487 -59755.14643832 entropy T*S EENTRO = -0.00144970 eigenvalues EBANDS = -2539.59420302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62160272 eV energy without entropy = -416.62015302 energy(sigma->0) = -416.62111949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3144 total energy-change (2. order) :-0.4479419E-04 (-0.3426657E-07) number of electron 674.0000010 magnetization -0.0022558 augmentation part 200.2037882 magnetization -0.0017324 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.079227 electrons x Angstroem Tr[quadrupol] -14373.855698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -4.226816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23168E-03 rms(broyden)= 0.22950E-03 rms(prec ) = 0.30163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 12.3192 4.5597 4.3575 4.3575 2.1590 1.9649 1.9649 1.4646 1.4646 1.4730 1.0383 1.0383 0.7588 0.7588 0.9271 0.7706 0.6992 0.6992 0.0366 0.6295 0.5344 0.5344 0.4371 0.4371 0.4341 0.4013 0.3774 0.1683 0.1663 0.1764 0.1854 0.3349 0.2275 0.3067 0.3067 0.2929 0.2399 0.2442 0.2520 0.2520 0.2738 0.2738 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.42531853 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.96430478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76929149 PAW double counting = 61376.80146235 -59755.17079405 entropy T*S EENTRO = -0.00144954 eigenvalues EBANDS = -2539.83344610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62164752 eV energy without entropy = -416.62019798 energy(sigma->0) = -416.62116434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2863 total energy-change (2. order) :-0.3415156E-04 (-0.2384211E-07) number of electron 674.0000010 magnetization -0.0012900 augmentation part 200.2037917 magnetization -0.0006466 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.079032 electrons x Angstroem Tr[quadrupol] -14373.877771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction -3.744834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16038E-03 rms(broyden)= 0.15722E-03 rms(prec ) = 0.17162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 12.3336 4.8552 4.3495 4.3495 2.2366 2.0325 1.8772 1.5391 1.5391 1.4768 1.0942 1.0942 0.7570 0.7570 0.9297 0.7518 0.7518 0.7090 0.0390 0.6347 0.5844 0.5844 0.4071 0.4071 0.4519 0.4141 0.3985 0.3683 0.1665 0.1684 0.1764 0.1845 0.3353 0.3097 0.3059 0.2218 0.2292 0.2893 0.2754 0.2722 0.2441 0.2511 0.2511 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90730140 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.94810264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76919454 PAW double counting = 61376.79783663 -59755.16720324 entropy T*S EENTRO = -0.00145004 eigenvalues EBANDS = -2540.33153291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62168167 eV energy without entropy = -416.62023163 energy(sigma->0) = -416.62119832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.1266126E-04 (-0.1105715E-07) number of electron 674.0000010 magnetization -0.0002578 augmentation part 200.2037778 magnetization 0.0001157 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.078961 electrons x Angstroem Tr[quadrupol] -14373.889058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -3.505856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10539E-03 rms(broyden)= 0.10051E-03 rms(prec ) = 0.11110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 11.9762 5.3628 4.3708 3.9180 2.1403 2.1110 1.7578 1.4642 1.3773 1.0079 0.9354 0.8097 0.8097 0.6792 0.6792 0.7049 0.7049 0.6162 0.0456 0.5061 0.5061 0.4255 0.4255 0.4183 0.3883 0.3652 0.1662 0.1677 0.1850 0.1903 0.3217 0.3217 0.3039 0.2937 0.2342 0.2749 0.2630 0.2547 0.2547 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14627986 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.94970720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76920070 PAW double counting = 61376.80340817 -59755.17282033 entropy T*S EENTRO = -0.00145040 eigenvalues EBANDS = -2540.56887971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62169433 eV energy without entropy = -416.62024393 energy(sigma->0) = -416.62121086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2495 total energy-change (2. order) :-0.8798437E-05 (-0.1029916E-07) number of electron 674.0000010 magnetization -0.0002578 augmentation part 200.2037778 magnetization 0.0001157 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.078730 electrons x Angstroem Tr[quadrupol] -14373.995823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -1.381507 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.27062969 Ewald energy TEWEN = 353835.40164127 -Hartree energ DENC = -403739.94893317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76919394 PAW double counting = 61376.81140118 -59755.18090545 entropy T*S EENTRO = -0.00145082 eigenvalues EBANDS = -2542.69391307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62170313 eV energy without entropy = -416.62025231 energy(sigma->0) = -416.62121952 -------------------------------------------------------------------------------------------------------- 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 -73.8719 2 -73.8641 3 -73.8650 4 -73.8753 5 -73.8725 6 -73.8752 7 -73.8692 8 -73.8757 9 -73.8819 10 -73.8625 11 -73.8738 12 -73.8611 13 -73.8780 14 -73.8717 15 -73.8763 16 -73.8663 17 -74.3853 18 -74.3994 19 -74.3821 20 -74.3862 21 -74.3842 22 -74.3970 23 -74.3804 24 -74.4009 25 -74.3874 26 -74.3859 27 -74.3895 28 -74.3854 29 -74.3976 30 -74.3935 31 -74.3932 32 -74.3958 33 -74.4100 34 -74.3858 35 -74.4117 36 -74.3915 37 -74.3847 38 -74.3768 39 -74.3883 40 -74.3887 41 -74.3875 42 -74.3847 43 -74.3891 44 -74.3829 45 -74.3714 46 -74.3878 47 -74.4132 48 -74.3788 49 -73.8829 50 -73.8601 51 -73.9025 52 -73.8723 53 -73.9346 54 -73.8422 55 -73.8816 56 -73.8737 57 -73.8725 58 -73.8697 59 -73.8721 60 -73.8690 61 -73.8814 62 -73.9110 63 -73.8550 64 -73.8794 65 -40.4074 66 -39.7393 67 -39.6384 68 -40.1101 69 -76.4474 70 -76.3216 71 -76.7714 72 -76.2827 73 -95.1618 E-fermi : -0.2205 XC(G=0): -5.1248 alpha+bet : -5.3859 Fermi energy: -0.2205099808 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5962 1.00000 2 -21.2537 1.00000 3 -20.8392 1.00000 4 -19.9815 1.00000 5 -12.1308 1.00000 6 -9.8245 1.00000 7 -9.6415 1.00000 8 -8.6510 1.00000 9 -8.4567 1.00000 10 -7.9851 1.00000 11 -7.9814 1.00000 12 -7.9803 1.00000 13 -7.9792 1.00000 14 -7.9774 1.00000 15 -7.9728 1.00000 16 -7.3822 1.00000 17 -7.3045 1.00000 18 -7.2644 1.00000 19 -7.0522 1.00000 20 -7.0503 1.00000 21 -7.0472 1.00000 22 -6.9107 1.00000 23 -6.9077 1.00000 24 -6.9074 1.00000 25 -6.9019 1.00000 26 -6.8984 1.00000 27 -6.8896 1.00000 28 -6.8873 1.00000 29 -6.8862 1.00000 30 -6.8840 1.00000 31 -6.7162 1.00000 32 -6.5724 1.00000 33 -6.4469 1.00000 34 -6.4454 1.00000 35 -6.4445 1.00000 36 -6.1697 1.00000 37 -6.1471 1.00000 38 -6.1447 1.00000 39 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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) -37.71985 E6 (eV) : -19.9438 E8 (eV) : -17.7760 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65232 1353.65232 1353.65232 Ewald 389305.96954388725.29998************ -352.27160 -202.88102 -43.56686 Hartree399568.52988399127.85803************ -258.09073 -170.21844 11.90736 E(xc) -2991.02395 -2991.38709 -3009.50677 -0.38818 -0.25448 -0.26731 Local ************************806998.32391 594.57599 368.28624 23.32563 n-local 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-0.006816 8.23115 1.56264 0.02584 0.001953 -0.000284 -0.005740 6.84680 3.96371 0.01864 0.001758 -0.000186 -0.010940 5.45995 1.56284 0.02360 0.000619 -0.000742 -0.009702 4.07343 3.96410 0.01376 0.001077 -0.001141 -0.010093 12.38792 7.16075 2.31601 0.002050 -0.000388 -0.007452 11.00308 4.75748 2.31534 0.001028 -0.001408 -0.010137 9.61815 7.16399 2.31194 -0.000803 -0.000842 -0.006698 13.77446 4.76006 2.30650 0.000016 -0.000945 -0.007553 11.00326 9.56110 2.32225 0.000675 0.001123 -0.007330 4.07602 2.36105 2.31567 -0.002893 -0.000967 -0.011750 8.23382 9.56552 2.31313 -0.001315 0.001626 -0.011805 12.39238 2.35765 2.32075 -0.004186 0.001053 -0.006753 8.23101 4.76041 2.31038 -0.002069 -0.000711 -0.007534 6.84358 7.16069 2.31335 0.001059 -0.000068 -0.004182 5.45827 4.75940 2.30476 -0.002697 -0.000871 -0.015076 15.16066 7.15884 2.31663 0.001143 0.000639 -0.003204 9.61873 2.35614 2.32097 0.000023 0.001919 -0.006302 13.77371 9.56037 2.32571 0.001673 -0.000020 -0.006000 6.84535 2.35879 2.31865 0.000280 -0.000404 -0.011858 16.54717 9.55444 2.33399 -0.000458 -0.000767 -0.005905 5.45984 3.15148 4.56705 -0.003081 -0.002106 -0.014546 4.06877 5.55283 4.55379 -0.000169 -0.000339 -0.000792 2.68245 3.15207 4.57057 -0.006982 -0.000577 -0.012965 12.38358 5.55080 4.56583 -0.001301 0.001323 -0.008093 6.84649 0.75620 4.58406 -0.000637 0.000561 -0.010085 11.00225 7.95644 4.57773 -0.001669 -0.002818 -0.009002 4.07233 0.75760 4.57891 -0.001613 -0.002988 -0.011376 13.77340 7.96126 4.57587 -0.000497 -0.000589 -0.005511 9.62012 5.55272 4.56365 -0.015556 0.005450 0.015265 8.23881 3.15143 4.56863 0.001835 0.003682 -0.004910 6.84353 5.55484 4.55609 0.004371 0.007955 0.015092 11.00312 3.14772 4.57775 -0.009319 0.006076 0.002580 8.23085 7.96896 4.56067 0.000161 -0.024684 0.021894 1.29912 0.75405 4.58350 -0.002059 -0.001505 -0.010735 5.45883 7.94846 4.59151 -0.000141 -0.004287 0.000387 9.61795 0.75224 4.58853 0.000530 -0.000726 -0.007360 6.84682 3.93523 6.83756 -0.003395 -0.001383 -0.021578 5.45615 1.54328 6.88072 0.001635 0.000984 -0.011736 4.05319 3.93526 6.83554 -0.000435 -0.008280 -0.015988 8.23058 1.54785 6.88655 -0.000278 -0.000086 -0.019220 5.45219 6.34422 6.85500 0.004675 -0.007639 0.005807 15.15285 8.75360 6.88948 -0.001974 -0.001957 -0.007668 13.75179 6.35764 6.84019 -0.000992 -0.003732 -0.005110 12.38330 8.75522 6.88298 -0.000702 -0.001689 -0.009114 2.67934 1.54380 6.88033 -0.001715 -0.000913 -0.013518 12.37736 3.94899 6.87344 -0.004355 -0.001291 -0.009425 10.99778 1.54905 6.88732 -0.007296 0.006629 -0.010213 9.61889 3.94827 6.87739 0.000957 0.009110 -0.025217 9.61551 8.75571 6.87595 -0.010719 -0.014036 -0.014220 8.24383 6.36499 6.83089 -0.005650 -0.008029 0.020828 6.84579 8.75478 6.88104 0.005236 -0.017659 -0.014601 11.00013 6.35282 6.87387 -0.011744 -0.004551 -0.001431 8.33906 3.61459 9.72258 0.252945 -1.099001 -0.783479 8.28981 5.41208 8.83592 0.334592 0.176468 0.617253 5.54188 4.89648 9.60331 0.111107 0.072033 0.026059 4.69265 6.19443 9.59719 -0.083801 0.079783 0.127123 7.62760 5.13411 9.55316 -0.873223 0.525701 0.477685 4.73211 5.29715 9.22181 -0.096740 0.080416 0.002279 8.50583 3.28391 10.64305 0.105535 -0.279768 0.742789 6.40346 4.38871 11.55840 0.095471 -0.147320 0.130760 7.80496 4.61016 11.25840 0.206100 0.672293 -0.914360 ----------------------------------------------------------------------------------- total drift: -0.000148 -0.000109 0.000664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3415545822 eV energy without entropy= -454.3401037587 energy(sigma->0) = -454.34107097 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.836 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.373 0.215 7.215 7.803 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.215 7.203 7.793 53 0.362 0.215 7.205 7.782 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.208 7.801 61 0.376 0.215 7.202 7.793 62 0.382 0.225 7.214 7.820 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.202 7.794 65 1.149 0.744 0.399 2.291 66 1.113 0.651 0.321 2.085 67 1.158 0.646 0.351 2.155 68 1.180 0.630 0.353 2.163 69 0.151 0.631 0.000 0.782 70 0.147 0.639 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.154 0.625 0.000 0.779 73 0.527 0.671 0.093 1.290 -------------------------------------------------- tot 29.42 21.48 462.36 513.26 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): 5856.510 User time (sec): 4861.964 System time (sec): 994.545 Elapsed time (sec): 5861.057 Maximum memory used (kb): 218704. Average memory used (kb): N/A Minor page faults: 282671 Major page faults: 0 Voluntary context switches: 3330