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 2024.10.01 15:08:22 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 6 2.77 5 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 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 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 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 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 2.77 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 2.80 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 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 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 27 2.77 31 2.77 42 2.77 19 2.77 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 2.76 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 2.80 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 35 2.77 36 2.77 43 2.78 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 39 2.77 46 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 55 2.77 38 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 64 2.80 61 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 38 2.77 22 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 62 2.77 19 2.77 42 2.77 38 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 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.78 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 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 62 2.77 38 2.77 47 2.77 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 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 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- 66 2.73 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.79 44 2.80 42 2.80 41 2.82 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.78 60 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.565 0.377 0.333- 71 1.08 66 1.97 73 1.97 66 0.469 0.561 0.302- 69 1.12 65 1.97 62 2.19 60 2.73 67 0.245 0.509 0.331- 70 0.99 68 1.56 68 0.101 0.645 0.330- 70 0.98 67 1.56 69 0.415 0.538 0.331- 66 1.12 70 0.151 0.552 0.317- 68 0.98 67 0.99 71 0.596 0.342 0.368- 65 1.08 72 0.348 0.458 0.397- 73 0.466 0.479 0.389- 65 1.97 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) 0.660847810 0.662976060 0.000653150 0.411052700 0.913036280 0.000567070 0.410982320 0.663080000 0.000613460 0.160824780 0.913061550 0.000891030 0.910842830 0.412891550 0.000694820 0.911137830 0.162719400 0.001051470 0.661050860 0.412876550 0.000726190 0.160985730 0.163018660 0.000681990 0.910918720 0.913004730 0.001085830 0.910644060 0.663148410 0.000565670 0.660819540 0.912972670 0.000815280 0.160883530 0.663047020 0.000533280 0.661031180 0.162754130 0.000901410 0.411134030 0.412824810 0.000665860 0.411078600 0.162779260 0.000829900 0.160967760 0.412869050 0.000494180 0.744439080 0.745787920 0.079732770 0.744686460 0.495485310 0.079717130 0.494442150 0.746123310 0.079604340 0.994516290 0.495755310 0.079405080 0.494561440 0.995772260 0.079947730 0.244684860 0.245903560 0.079718850 0.244562910 0.996200730 0.079647180 0.994975790 0.245552430 0.079899560 0.494509630 0.495810710 0.079552990 0.244371270 0.745793980 0.079648220 0.244492150 0.495693970 0.079367640 0.994639060 0.745589210 0.079752050 0.744899550 0.245373290 0.079900450 0.744479770 0.995705830 0.080065500 0.494586190 0.245672320 0.079837050 0.994955350 0.995079850 0.080353760 0.328368360 0.328245690 0.157239060 0.077845670 0.578322420 0.156759620 0.077818030 0.328284400 0.157341970 0.827905700 0.578093790 0.157172860 0.578142980 0.078755370 0.157804040 0.578021550 0.828665240 0.157588800 0.327856820 0.078897170 0.157631160 0.827732970 0.829153060 0.157516700 0.578514340 0.578322460 0.157125610 0.578993020 0.328218200 0.157283040 0.328046400 0.578520680 0.156866800 0.828551640 0.327810380 0.157580670 0.327432250 0.829907930 0.157026040 0.077923090 0.078516120 0.157788510 0.078464060 0.827809630 0.158065110 0.828343950 0.078327650 0.157956620 0.412691160 0.409858460 0.235420770 0.411750440 0.160759830 0.236858480 0.160672490 0.409823610 0.235286180 0.661754670 0.161210940 0.237068830 0.161439690 0.660754530 0.235949000 0.910910080 0.911671190 0.237160110 0.909306430 0.662147710 0.235451570 0.660997960 0.911858410 0.236933480 0.161278210 0.160778080 0.236848540 0.910738790 0.411277600 0.236608890 0.911307050 0.161302430 0.237092140 0.662073020 0.411127150 0.236721020 0.411351030 0.911822020 0.236702640 0.411861740 0.663301650 0.234866220 0.161609290 0.911758300 0.236880510 0.661306830 0.661625860 0.236615680 0.564845560 0.377279430 0.332536650 0.469218770 0.561363060 0.302423630 0.245247430 0.509127450 0.330710950 0.101143100 0.645225530 0.330213490 0.415177140 0.538006220 0.330823780 0.150806410 0.551606240 0.317139480 0.595662110 0.341730390 0.367513580 0.347743580 0.458175860 0.396552160 0.466306130 0.478517170 0.388736140 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) 0.66084781 0.66297606 0.00065315 0.41105270 0.91303628 0.00056707 0.41098232 0.66308000 0.00061346 0.16082478 0.91306155 0.00089103 0.91084283 0.41289155 0.00069482 0.91113783 0.16271940 0.00105147 0.66105086 0.41287655 0.00072619 0.16098573 0.16301866 0.00068199 0.91091872 0.91300473 0.00108583 0.91064406 0.66314841 0.00056567 0.66081954 0.91297267 0.00081528 0.16088353 0.66304702 0.00053328 0.66103118 0.16275413 0.00090141 0.41113403 0.41282481 0.00066586 0.41107860 0.16277926 0.00082990 0.16096776 0.41286905 0.00049418 0.74443908 0.74578792 0.07973277 0.74468646 0.49548531 0.07971713 0.49444215 0.74612331 0.07960434 0.99451629 0.49575531 0.07940508 0.49456144 0.99577226 0.07994773 0.24468486 0.24590356 0.07971885 0.24456291 0.99620073 0.07964718 0.99497579 0.24555243 0.07989956 0.49450963 0.49581071 0.07955299 0.24437127 0.74579398 0.07964822 0.24449215 0.49569397 0.07936764 0.99463906 0.74558921 0.07975205 0.74489955 0.24537329 0.07990045 0.74447977 0.99570583 0.08006550 0.49458619 0.24567232 0.07983705 0.99495535 0.99507985 0.08035376 0.32836836 0.32824569 0.15723906 0.07784567 0.57832242 0.15675962 0.07781803 0.32828440 0.15734197 0.82790570 0.57809379 0.15717286 0.57814298 0.07875537 0.15780404 0.57802155 0.82866524 0.15758880 0.32785682 0.07889717 0.15763116 0.82773297 0.82915306 0.15751670 0.57851434 0.57832246 0.15712561 0.57899302 0.32821820 0.15728304 0.32804640 0.57852068 0.15686680 0.82855164 0.32781038 0.15758067 0.32743225 0.82990793 0.15702604 0.07792309 0.07851612 0.15778851 0.07846406 0.82780963 0.15806511 0.82834395 0.07832765 0.15795662 0.41269116 0.40985846 0.23542077 0.41175044 0.16075983 0.23685848 0.16067249 0.40982361 0.23528618 0.66175467 0.16121094 0.23706883 0.16143969 0.66075453 0.23594900 0.91091008 0.91167119 0.23716011 0.90930643 0.66214771 0.23545157 0.66099796 0.91185841 0.23693348 0.16127821 0.16077808 0.23684854 0.91073879 0.41127760 0.23660889 0.91130705 0.16130243 0.23709214 0.66207302 0.41112715 0.23672102 0.41135103 0.91182202 0.23670264 0.41186174 0.66330165 0.23486622 0.16160929 0.91175830 0.23688051 0.66130683 0.66162586 0.23661568 0.56484556 0.37727943 0.33253665 0.46921877 0.56136306 0.30242363 0.24524743 0.50912745 0.33071095 0.10114310 0.64522553 0.33021349 0.41517714 0.53800622 0.33082378 0.15080641 0.55160624 0.31713948 0.59566211 0.34173039 0.36751358 0.34774358 0.45817586 0.39655216 0.46630613 0.47851717 0.38873614 position of ions in cartesian coordinates (Angst): 11.00192686 6.36558871 0.01897558 9.61866983 8.76655099 0.01647475 8.23226963 6.36658669 0.01782249 6.84455826 8.76679362 0.02588657 12.38726563 3.96439321 0.02018620 11.00371969 1.56235623 0.03054774 9.61776416 3.96424918 0.02109757 2.68851815 1.56522958 0.01981345 15.16045895 8.76624806 0.03154598 13.77234804 6.36724353 0.01643408 12.38745691 8.76594023 0.02368585 5.45926681 6.36627003 0.01549307 8.23100508 1.56268969 0.02618813 6.84667472 3.96375240 0.01934484 5.45994541 1.56293097 0.02411060 4.07335183 3.96417717 0.01435712 12.38775815 7.16070979 2.31642930 11.00296106 4.75742019 2.31597492 9.61792668 7.16393005 2.31269810 13.77429585 4.76001260 2.30690912 11.00316547 9.56094350 2.32267441 4.07595016 2.36105196 2.31602489 8.23383225 9.56505747 2.31394271 12.39240336 2.35768057 2.32127495 8.23107968 4.76054453 2.31120626 6.84359050 7.16076797 2.31397292 5.45851402 4.75942365 2.30582140 15.16059849 7.15880186 2.31698943 9.61884032 2.35596055 2.32130081 13.77361648 9.56030567 2.32609591 6.84529907 2.35883170 2.31945889 16.54714381 9.55429530 2.33447056 5.46020006 3.15166291 4.56817399 4.06896795 5.55278371 4.55424510 2.68258848 3.15203458 4.57116378 12.38354025 5.55058851 4.56625072 6.84638914 0.75617254 4.58458802 11.00213002 7.95645938 4.57833478 4.07227785 0.75753404 4.57956544 13.77335949 7.96114320 4.57624010 9.61983109 5.55278409 4.56487800 8.23869794 3.15139896 4.56945172 6.84401718 5.55468731 4.55735894 11.00326839 3.14748326 4.57809859 8.23076058 7.96839112 4.56198525 1.29917553 0.75387538 4.58413684 5.45884361 7.94824421 4.59217274 9.61797095 0.75206577 4.58902084 6.84749465 3.93527088 6.83954126 5.45619942 1.54354134 6.88131020 4.05319596 3.93493627 6.83563110 8.23047174 1.54787269 6.88742138 5.45272460 6.34425861 6.85488762 15.15297075 8.75344402 6.89007328 13.75197054 6.35763527 6.84043607 12.38325819 8.75524162 6.88348913 2.67934030 1.54371657 6.88102142 12.37716530 3.94889681 6.87405901 10.99774092 1.54875114 6.88809859 9.61939904 3.94745225 6.87731666 9.61524619 8.75489222 6.87678268 8.24324837 6.36871487 6.82343024 6.84603155 8.75428041 6.88195023 10.99953120 6.35262471 6.87425628 8.35381491 3.62246214 9.66099184 8.31406858 5.38994780 8.78613597 5.54135554 4.88840569 9.60795085 4.69813818 6.19515635 9.59349844 7.58543704 5.16568625 9.61122884 4.72977651 5.29626734 9.21366691 8.49841059 3.28113674 10.67715603 6.39527245 4.39919215 11.52079683 7.82252447 4.59449998 11.29372259 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4224653E+04 (-0.2538256E+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] -14369.245616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848337 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -404224.03074218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68143940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00079802 eigenvalues EBANDS = 2478.51095849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.65294218 eV energy without entropy = 4224.65374020 energy(sigma->0) = 4224.65320819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4327422E+04 (-0.3925342E+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] -14369.245616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848337 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -404224.03074218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68143940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00300259 eigenvalues EBANDS = -1848.91468563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.76890133 eV energy without entropy = -102.77190392 energy(sigma->0) = -102.76990219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3231710E+03 (-0.3024928E+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] -14369.245616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848337 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -404224.03074218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68143940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00676949 eigenvalues EBANDS = -2172.08941261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.93986141 eV energy without entropy = -425.94663090 energy(sigma->0) = -425.94211791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8577762E+01 (-0.8474943E+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] -14369.245616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848337 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -404224.03074218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68143940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01005339 eigenvalues EBANDS = -2180.67045811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.51762301 eV energy without entropy = -434.52767640 energy(sigma->0) = -434.52097414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2973854E+00 (-0.2964726E+00) number of electron 674.0000009 magnetization 69.7833454 augmentation part 188.6365832 magnetization 54.6287983 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14369.245616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98773E+01 rms(broyden)= 0.98769E+01 rms(prec ) = 0.99466E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848337 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -404224.03074218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68143940 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01011506 eigenvalues EBANDS = -2180.96790513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81500836 eV energy without entropy = -434.82512342 energy(sigma->0) = -434.81838005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9684 total energy-change (2. order) : 0.5706282E+02 (-0.1148726E+02) number of electron 674.0000010 magnetization 66.5902479 augmentation part 198.5161850 magnetization 48.0646052 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.185207 electrons x Angstroem Tr[quadrupol] -14359.872912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001003 eV added-field ion interaction 1.584912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68043E+01 rms(broyden)= 0.68041E+01 rms(prec ) = 0.70335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 1.0472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23622677 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403487.56205497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.84275209 PAW double counting = 52002.06131426 -50293.27180641 entropy T*S EENTRO = 0.00098613 eigenvalues EBANDS = -2780.04128317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.75218787 eV energy without entropy = -377.75317401 energy(sigma->0) = -377.75251658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) :-0.1605745E+03 (-0.1907626E+02) number of electron 674.0000009 magnetization 63.9440526 augmentation part 192.8235118 magnetization 50.7784550 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.705767 electrons x Angstroem Tr[quadrupol] -14379.927578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.214180 eV added-field ion interaction -47.373566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96824E+01 rms(broyden)= 0.96821E+01 rms(prec ) = 0.11471E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8473 1.3740 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.06457201 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -404257.02274759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.41586608 PAW double counting = 56881.48864603 -55216.88417592 entropy T*S EENTRO = 0.01081963 eigenvalues EBANDS = -2064.38136741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -538.32670973 eV energy without entropy = -538.33752937 energy(sigma->0) = -538.33031628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) : 0.5783791E+02 (-0.9323654E+01) number of electron 674.0000010 magnetization 62.4988590 augmentation part 198.7030776 magnetization 48.8017763 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.835014 electrons x Angstroem Tr[quadrupol] -14376.183626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.235130 eV added-field ion interaction 83.470794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77943E+01 rms(broyden)= 0.77936E+01 rms(prec ) = 0.98387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7609 1.6155 0.4546 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.88798230 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403791.94411137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.66844785 PAW double counting = 59778.25964516 -58146.85365734 entropy T*S EENTRO = -0.00931226 eigenvalues EBANDS = -2572.47946776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -480.48879600 eV energy without entropy = -480.47948374 energy(sigma->0) = -480.48569191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.5996657E+02 (-0.4173303E+01) number of electron 674.0000009 magnetization 60.3035834 augmentation part 201.0888444 magnetization 50.4199207 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.709066 electrons x Angstroem Tr[quadrupol] -14364.020036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.085451 eV added-field ion interaction -55.418918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56878E+01 rms(broyden)= 0.56871E+01 rms(prec ) = 0.79001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7815 1.9530 0.7264 0.3153 0.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.14794936 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403578.69135593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20181250 PAW double counting = 60820.45465025 -59200.51279565 entropy T*S EENTRO = 0.01565151 eigenvalues EBANDS = -2576.11981216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.52222269 eV energy without entropy = -420.53787421 energy(sigma->0) = -420.52743987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) : 0.1332736E+02 (-0.4707038E+01) number of electron 674.0000010 magnetization 58.0144518 augmentation part 200.4788275 magnetization 41.3987067 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.210446 electrons x Angstroem Tr[quadrupol] -14378.711705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042864 eV added-field ion interaction 39.250433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49795E+01 rms(broyden)= 0.49792E+01 rms(prec ) = 0.61444E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7520 2.2079 0.8157 0.3636 0.2618 0.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.85988778 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403853.03388614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.19535686 PAW double counting = 61626.56974576 -60011.97024253 entropy T*S EENTRO = 0.00862796 eigenvalues EBANDS = -2377.80603002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.19486291 eV energy without entropy = -407.20349086 energy(sigma->0) = -407.19773889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9628 total energy-change (2. order) : 0.2559894E+02 (-0.8446904E+00) number of electron 674.0000010 magnetization 57.1349164 augmentation part 200.6280330 magnetization 42.5443886 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.189754 electrons x Angstroem Tr[quadrupol] -14377.569976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001053 eV added-field ion interaction 2.756125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33274E+01 rms(broyden)= 0.33274E+01 rms(prec ) = 0.38650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6998 1.9550 0.7875 0.7875 0.2769 0.2769 0.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.40738997 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403906.91226247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.46548904 PAW double counting = 62235.69239301 -60625.05597529 entropy T*S EENTRO = 0.00864311 eigenvalues EBANDS = -2260.18327777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.59592298 eV energy without entropy = -381.60456609 energy(sigma->0) = -381.59880401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.5610178E+01 (-0.5737009E+00) number of electron 674.0000010 magnetization 56.0215178 augmentation part 200.8754827 magnetization 41.0516777 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.268443 electrons x Angstroem Tr[quadrupol] -14374.511695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002108 eV added-field ion interaction 3.098139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26735E+01 rms(broyden)= 0.26734E+01 rms(prec ) = 0.32960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6589 1.8160 0.9087 0.9087 0.1139 0.2850 0.2850 0.2953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.74834915 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403843.88148691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.25003549 PAW double counting = 61713.66990173 -60095.41340176 entropy T*S EENTRO = 0.00135354 eigenvalues EBANDS = -2327.34217404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.98574538 eV energy without entropy = -375.98709892 energy(sigma->0) = -375.98619656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) : 0.2656354E+01 (-0.3678619E+00) number of electron 674.0000010 magnetization 54.7858450 augmentation part 200.8169525 magnetization 38.4743326 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.128122 electrons x Angstroem Tr[quadrupol] -14372.779610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction 1.478669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15775E+01 rms(broyden)= 0.15774E+01 rms(prec ) = 0.17682E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6434 1.9139 0.9112 0.9112 0.5602 0.2684 0.2684 0.1141 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13050678 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403807.51832385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.91208735 PAW double counting = 61528.66134612 -59906.94206551 entropy T*S EENTRO = -0.00289354 eigenvalues EBANDS = -2361.55172609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.32939131 eV energy without entropy = -373.32649777 energy(sigma->0) = -373.32842680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) :-0.2002942E+01 (-0.1593928E+00) number of electron 674.0000010 magnetization 53.6230344 augmentation part 200.7918767 magnetization 37.8049109 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.168876 electrons x Angstroem Tr[quadrupol] -14372.449243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000834 eV added-field ion interaction -1.445161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12399E+01 rms(broyden)= 0.12398E+01 rms(prec ) = 0.13183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6094 1.9504 0.9087 0.9087 0.4972 0.3089 0.3089 0.1141 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20632323 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403804.54028689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.40228377 PAW double counting = 61661.55188591 -60040.76992767 entropy T*S EENTRO = -0.01528964 eigenvalues EBANDS = -2360.14899955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.33233342 eV energy without entropy = -375.31704378 energy(sigma->0) = -375.32723687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) :-0.4193182E+01 (-0.9085290E-01) number of electron 674.0000010 magnetization 51.2612670 augmentation part 200.7714137 magnetization 35.0719410 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.250011 electrons x Angstroem Tr[quadrupol] -14372.815526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001829 eV added-field ion interaction -1.393539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11777E+01 rms(broyden)= 0.11777E+01 rms(prec ) = 0.13250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6422 1.9918 0.9276 0.9276 0.6629 0.6629 0.3907 0.2715 0.2715 0.1141 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25695028 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403814.91955504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.25479058 PAW double counting = 61738.65751698 -60118.55966055 entropy T*S EENTRO = -0.00586062 eigenvalues EBANDS = -2350.19137418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.52551515 eV energy without entropy = -379.51965452 energy(sigma->0) = -379.52356160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.5756844E+01 (-0.2255969E+00) number of electron 674.0000010 magnetization 48.1726573 augmentation part 200.5881947 magnetization 32.5271189 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.129965 electrons x Angstroem Tr[quadrupol] -14373.723724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -1.112184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10961E+01 rms(broyden)= 0.10961E+01 rms(prec ) = 0.11609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7247 2.1467 1.3503 1.3503 0.8801 0.5704 0.5704 0.2770 0.2770 0.1141 0.2297 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53964062 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403847.70057938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.59151609 PAW double counting = 61804.85273191 -60185.21704385 entropy T*S EENTRO = 0.00012683 eigenvalues EBANDS = -2319.33042833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.28235868 eV energy without entropy = -385.28248552 energy(sigma->0) = -385.28240096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11477 total energy-change (2. order) :-0.5696206E+01 (-0.2187753E+00) number of electron 674.0000010 magnetization 46.3777216 augmentation part 200.3709351 magnetization 31.4300098 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.008540 electrons x Angstroem Tr[quadrupol] -14374.405401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.149515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10240E+01 rms(broyden)= 0.10239E+01 rms(prec ) = 0.10929E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 2.2185 1.4119 1.4119 0.9968 0.5126 0.5126 0.4097 0.1141 0.2732 0.2732 0.1997 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50280138 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403876.38157536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.26542177 PAW double counting = 61823.79804513 -60204.07535891 entropy T*S EENTRO = -0.00308543 eigenvalues EBANDS = -2294.06649065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.97856465 eV energy without entropy = -390.97547922 energy(sigma->0) = -390.97753618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.1456406E+01 (-0.5708324E-01) number of electron 674.0000010 magnetization 44.2481892 augmentation part 200.2963200 magnetization 29.5500450 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.049031 electrons x Angstroem Tr[quadrupol] -14374.307462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -1.004749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87031E+00 rms(broyden)= 0.87030E+00 rms(prec ) = 0.93309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 2.1661 1.4737 1.2375 1.2375 0.6345 0.6345 0.5356 0.1141 0.2742 0.2742 0.3035 0.2217 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64749912 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403878.41541981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.71725051 PAW double counting = 61764.35392758 -60143.76580145 entropy T*S EENTRO = -0.00369376 eigenvalues EBANDS = -2292.95041011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.43497051 eV energy without entropy = -392.43127675 energy(sigma->0) = -392.43373926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2866783E+01 (-0.7747860E-01) number of electron 674.0000010 magnetization 42.6006769 augmentation part 200.2266416 magnetization 28.6018692 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.085133 electrons x Angstroem Tr[quadrupol] -14373.993120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -1.490548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72725E+00 rms(broyden)= 0.72724E+00 rms(prec ) = 0.81019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7097 2.0672 2.0672 1.0663 1.0663 0.7206 0.7206 0.4487 0.4487 0.1141 0.2768 0.2768 0.2003 0.2312 0.2312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16155808 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403874.29085349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.01965075 PAW double counting = 61633.63409518 -60011.26972305 entropy T*S EENTRO = 0.00226762 eigenvalues EBANDS = -2299.54042578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.30175327 eV energy without entropy = -395.30402089 energy(sigma->0) = -395.30250915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.2291888E+01 (-0.4064075E-01) number of electron 674.0000010 magnetization 41.9553677 augmentation part 200.1882840 magnetization 28.5016577 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.060504 electrons x Angstroem Tr[quadrupol] -14373.950307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction -0.517761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61784E+00 rms(broyden)= 0.61783E+00 rms(prec ) = 0.67156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6854 2.0811 2.0811 1.0475 1.0475 0.7673 0.7673 0.4561 0.4561 0.1141 0.2823 0.2823 0.2447 0.2447 0.1985 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13444984 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403873.80472139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.34881809 PAW double counting = 61565.99562558 -59942.68232922 entropy T*S EENTRO = -0.00762628 eigenvalues EBANDS = -2302.55953491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.59364087 eV energy without entropy = -397.58601459 energy(sigma->0) = -397.59109878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.9261888E+00 (-0.7337849E-02) number of electron 674.0000010 magnetization 39.5499726 augmentation part 200.1821119 magnetization 26.3665542 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.071061 electrons x Angstroem Tr[quadrupol] -14373.924026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -2.516271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59439E+00 rms(broyden)= 0.59439E+00 rms(prec ) = 0.64233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7393 2.2084 2.2084 1.0955 1.0955 0.9654 0.9654 0.5578 0.5578 0.5261 0.1141 0.3252 0.2752 0.2752 0.2433 0.2005 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13589977 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403873.98816248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.56293681 PAW double counting = 61559.70403033 -59936.28174374 entropy T*S EENTRO = -0.01248294 eigenvalues EBANDS = -2300.62198487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.51982970 eV energy without entropy = -398.50734676 energy(sigma->0) = -398.51566872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12055 total energy-change (2. order) :-0.2085340E+01 (-0.4784312E-01) number of electron 674.0000010 magnetization 34.8627347 augmentation part 200.1629502 magnetization 22.7309251 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.058898 electrons x Angstroem Tr[quadrupol] -14374.182903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -2.788477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57073E+00 rms(broyden)= 0.57072E+00 rms(prec ) = 0.60708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7947 3.0741 2.1158 1.3765 1.3765 0.8845 0.8845 0.6049 0.6049 0.6421 0.1141 0.3597 0.2760 0.2760 0.2631 0.2425 0.2001 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86374030 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403877.14536330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.01853700 PAW double counting = 61550.31057785 -59926.75279968 entropy T*S EENTRO = -0.02122740 eigenvalues EBANDS = -2297.86031187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.60516967 eV energy without entropy = -400.58394228 energy(sigma->0) = -400.59809388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13599 total energy-change (2. order) :-0.3555773E+01 (-0.1384430E+00) number of electron 674.0000010 magnetization 29.7181043 augmentation part 200.1042036 magnetization 19.4394754 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.048267 electrons x Angstroem Tr[quadrupol] -14374.554936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -2.285166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53211E+00 rms(broyden)= 0.53210E+00 rms(prec ) = 0.57377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8610 4.3416 2.1359 1.4836 1.4836 0.8574 0.8574 0.7228 0.6246 0.6246 0.4855 0.1141 0.2756 0.2756 0.3090 0.2610 0.2332 0.2006 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36708397 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403879.93190670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.36309265 PAW double counting = 61500.45612798 -59876.45203840 entropy T*S EENTRO = -0.01628549 eigenvalues EBANDS = -2296.92869361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.16094218 eV energy without entropy = -404.14465669 energy(sigma->0) = -404.15551368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13876 total energy-change (2. order) :-0.3698658E+01 (-0.1356774E+00) number of electron 674.0000010 magnetization 24.5862938 augmentation part 199.9827676 magnetization 16.1909077 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.067491 electrons x Angstroem Tr[quadrupol] -14374.782806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -3.195323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56076E+00 rms(broyden)= 0.56074E+00 rms(prec ) = 0.62250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 6.1271 2.1221 1.5566 1.5566 0.8862 0.8862 0.6304 0.6304 0.6873 0.5694 0.1141 0.3721 0.2758 0.2758 0.3044 0.2456 0.2158 0.1999 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.45686231 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403876.39291892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41171973 PAW double counting = 61424.02085292 -59799.50079105 entropy T*S EENTRO = -0.01973170 eigenvalues EBANDS = -2300.81727056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.85959985 eV energy without entropy = -407.83986815 energy(sigma->0) = -407.85302262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13546 total energy-change (2. order) :-0.2399615E+01 (-0.9969138E-01) number of electron 674.0000010 magnetization 22.5693101 augmentation part 199.9316787 magnetization 16.3890546 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.080273 electrons x Angstroem Tr[quadrupol] -14374.967160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -3.081991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55250E+00 rms(broyden)= 0.55249E+00 rms(prec ) = 0.59926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 6.5987 2.1159 1.5818 1.5818 0.9058 0.9058 0.6336 0.6336 0.5659 0.5059 0.5059 0.1141 0.2761 0.2761 0.3167 0.2473 0.2201 0.2001 0.2074 0.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57013881 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403866.76485647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29725418 PAW double counting = 61362.10876343 -59737.50226569 entropy T*S EENTRO = -0.02850283 eigenvalues EBANDS = -2310.92142372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.25921488 eV energy without entropy = -410.23071205 energy(sigma->0) = -410.24971393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.9891832E+00 (-0.1371137E-01) number of electron 674.0000010 magnetization 24.1245363 augmentation part 199.9211749 magnetization 18.9998353 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.089055 electrons x Angstroem Tr[quadrupol] -14374.998639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -3.153433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54835E+00 rms(broyden)= 0.54835E+00 rms(prec ) = 0.58782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 6.5372 2.1230 1.5295 1.5295 0.8766 0.8766 0.5823 0.7436 0.6263 0.6263 0.5690 0.5107 0.1141 0.2758 0.2758 0.3169 0.2544 0.2361 0.2124 0.2004 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49865298 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403860.70381540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29561619 PAW double counting = 61347.43546605 -59723.00859756 entropy T*S EENTRO = -0.02769704 eigenvalues EBANDS = -2316.71970066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.24839803 eV energy without entropy = -411.22070099 energy(sigma->0) = -411.23916568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) : 0.2693169E+00 (-0.6237533E-02) number of electron 674.0000010 magnetization 27.2286200 augmentation part 199.9367349 magnetization 21.0496714 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.068080 electrons x Angstroem Tr[quadrupol] -14375.020972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -2.410698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49936E+00 rms(broyden)= 0.49935E+00 rms(prec ) = 0.52876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9555 6.4629 2.0333 2.1016 1.4812 1.4812 0.8635 0.8635 0.7956 0.6346 0.6346 0.6238 0.6238 0.1141 0.3601 0.2757 0.2757 0.3097 0.2536 0.2384 0.2124 0.2005 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24148459 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403866.61761428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63987378 PAW double counting = 61349.44202033 -59724.68577163 entropy T*S EENTRO = -0.02896533 eigenvalues EBANDS = -2311.95178600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97908113 eV energy without entropy = -410.95011580 energy(sigma->0) = -410.96942602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11498 total energy-change (2. order) : 0.4635311E+00 (-0.1278809E-01) number of electron 674.0000010 magnetization 29.3830377 augmentation part 199.9305825 magnetization 21.4507546 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.051599 electrons x Angstroem Tr[quadrupol] -14375.058229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -1.981082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48692E+00 rms(broyden)= 0.48691E+00 rms(prec ) = 0.51408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 6.4108 3.2397 2.1061 1.4650 1.4650 0.8777 0.8777 0.6483 0.6483 0.6952 0.6801 0.6801 0.4039 0.1141 0.2757 0.2757 0.3217 0.2752 0.2534 0.2342 0.2005 0.2121 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.67115861 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403875.31257743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35005292 PAW double counting = 61377.31194496 -59752.45486744 entropy T*S EENTRO = -0.01405825 eigenvalues EBANDS = -2304.04888081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51555003 eV energy without entropy = -410.50149178 energy(sigma->0) = -410.51086395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10423 total energy-change (2. order) : 0.7783719E-01 (-0.4539308E-02) number of electron 674.0000010 magnetization 31.0297383 augmentation part 199.9245600 magnetization 22.2531841 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.049977 electrons x Angstroem Tr[quadrupol] -14375.086071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -2.067893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50843E+00 rms(broyden)= 0.50842E+00 rms(prec ) = 0.53286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 6.3235 3.8790 2.1128 1.4590 1.4590 0.8856 0.8856 0.6580 0.6580 0.6862 0.6862 0.6557 0.4228 0.1141 0.2757 0.2757 0.3299 0.2885 0.2536 0.2346 0.2122 0.2004 0.1812 0.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58435229 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403879.20428046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61481042 PAW double counting = 61398.38392269 -59773.58099424 entropy T*S EENTRO = -0.00752193 eigenvalues EBANDS = -2300.20967903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43771284 eV energy without entropy = -410.43019092 energy(sigma->0) = -410.43520554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10097 total energy-change (2. order) : 0.1879020E+00 (-0.1950052E-02) number of electron 674.0000010 magnetization 23.2695850 augmentation part 199.9180192 magnetization 14.0207916 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.047405 electrons x Angstroem Tr[quadrupol] -14375.123879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -1.961484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54477E+00 rms(broyden)= 0.54477E+00 rms(prec ) = 0.56433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9770 7.4953 2.0782 1.6996 1.6996 1.4746 1.4746 0.9235 0.9235 0.8196 0.8196 0.6396 0.6396 0.6202 0.5191 0.1141 0.3496 0.2757 0.2757 0.3045 0.2534 0.2372 0.2123 0.2004 0.1815 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69076852 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403882.39284864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92609753 PAW double counting = 61413.66121170 -59788.89035604 entropy T*S EENTRO = -0.00852967 eigenvalues EBANDS = -2297.21783165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24981084 eV energy without entropy = -410.24128116 energy(sigma->0) = -410.24696761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14549 total energy-change (2. order) :-0.1186955E+01 (-0.4222053E-01) number of electron 674.0000010 magnetization 11.4517308 augmentation part 199.9220592 magnetization 5.3283771 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.041230 electrons x Angstroem Tr[quadrupol] -14374.829957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -1.459967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55004E+00 rms(broyden)= 0.55003E+00 rms(prec ) = 0.57254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 11.4702 2.1898 2.1898 2.0968 1.4751 1.4751 1.0221 1.0221 0.9033 0.9033 0.6345 0.6345 0.5860 0.5860 0.1141 0.3692 0.2757 0.2757 0.3113 0.2836 0.2527 0.2377 0.2122 0.2005 0.1813 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19230148 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403856.65046094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42728407 PAW double counting = 61346.66201831 -59722.12312592 entropy T*S EENTRO = -0.02921224 eigenvalues EBANDS = -2322.89724805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43676586 eV energy without entropy = -411.40755362 energy(sigma->0) = -411.42702845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15861 total energy-change (2. order) :-0.3824720E+00 (-0.8580244E-01) number of electron 674.0000010 magnetization 5.3388603 augmentation part 199.9738068 magnetization 3.7279707 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.014745 electrons x Angstroem Tr[quadrupol] -14374.196998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.522119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48929E+00 rms(broyden)= 0.48925E+00 rms(prec ) = 0.49617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 15.4609 2.2486 2.2486 2.1176 1.4698 1.4698 1.0692 1.0692 0.8322 0.8322 0.6423 0.6423 0.5806 0.5806 0.4456 0.1141 0.2757 0.2757 0.3274 0.3189 0.2741 0.2544 0.2363 0.2122 0.2005 0.1812 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13019266 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403805.68092303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67011722 PAW double counting = 61245.99558590 -59622.18162923 entropy T*S EENTRO = 0.01292421 eigenvalues EBANDS = -2373.74718303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.81923788 eV energy without entropy = -411.83216209 energy(sigma->0) = -411.82354595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13680 total energy-change (2. order) :-0.1549314E+01 (-0.1794831E-01) number of electron 674.0000010 magnetization 5.1718708 augmentation part 200.0223899 magnetization 4.3551117 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.007148 electrons x Angstroem Tr[quadrupol] -14373.742427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.210448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30404E+00 rms(broyden)= 0.30403E+00 rms(prec ) = 0.31147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 15.6021 2.2110 2.2110 2.0989 1.5015 1.5015 1.0888 1.0888 0.7626 0.7626 0.6619 0.6619 0.5695 0.5695 0.4202 0.1141 0.3512 0.3512 0.2757 0.2757 0.3033 0.2625 0.2409 0.2409 0.2124 0.2005 0.1812 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44186928 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403780.81828574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95557916 PAW double counting = 61206.05001245 -59582.49126625 entropy T*S EENTRO = 0.00661562 eigenvalues EBANDS = -2398.49475375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.36855181 eV energy without entropy = -413.37516744 energy(sigma->0) = -413.37075702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.1991039E+00 (-0.1125444E-02) number of electron 674.0000010 magnetization 5.8576192 augmentation part 200.0270024 magnetization 5.1163668 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.010719 electrons x Angstroem Tr[quadrupol] -14373.578134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.283609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26540E+00 rms(broyden)= 0.26540E+00 rms(prec ) = 0.27278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 15.8668 2.2761 2.2761 2.0205 1.5232 1.5232 1.1567 1.1567 0.7369 0.7369 0.7075 0.7075 0.6166 0.6166 0.5949 0.5949 0.1141 0.3700 0.2757 0.2757 0.3099 0.2936 0.2526 0.2407 0.2329 0.2123 0.2005 0.1812 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36870584 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403775.64696835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71172297 PAW double counting = 61223.99754530 -59600.64022391 entropy T*S EENTRO = 0.00513011 eigenvalues EBANDS = -2403.34524510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56765573 eV energy without entropy = -413.57278584 energy(sigma->0) = -413.56936577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) :-0.1706656E+00 (-0.1543194E-02) number of electron 674.0000010 magnetization 5.2345782 augmentation part 200.0393762 magnetization 4.4260393 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.009884 electrons x Angstroem Tr[quadrupol] -14373.418293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.261530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26521E+00 rms(broyden)= 0.26521E+00 rms(prec ) = 0.27653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 18.1676 2.3330 2.3330 1.8179 1.8179 1.6408 1.2523 1.2523 0.9093 0.9093 0.7144 0.7144 0.6310 0.6310 0.6049 0.6049 0.1141 0.3889 0.2757 0.2757 0.3316 0.3072 0.2637 0.2528 0.2369 0.2122 0.2005 0.1872 0.1813 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39078580 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403769.37604219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46210982 PAW double counting = 61265.35833136 -59642.45149102 entropy T*S EENTRO = 0.00770526 eigenvalues EBANDS = -2409.11139782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73832138 eV energy without entropy = -413.74602664 energy(sigma->0) = -413.74088980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11697 total energy-change (2. order) :-0.4414260E+00 (-0.3293524E-02) number of electron 674.0000010 magnetization 2.3604523 augmentation part 200.0970992 magnetization 1.6910490 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.008720 electrons x Angstroem Tr[quadrupol] -14372.837978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.152675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18465E+00 rms(broyden)= 0.18465E+00 rms(prec ) = 0.19292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 20.6994 2.1435 2.1435 2.0424 2.0424 1.4919 1.3417 1.3417 0.9515 0.9515 0.7190 0.7190 0.6453 0.6453 0.6237 0.6237 0.5525 0.1141 0.3581 0.2757 0.2757 0.3240 0.3032 0.2581 0.2490 0.2372 0.2123 0.2005 0.1812 0.1871 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80499092 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403745.32829686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72952107 PAW double counting = 61335.81705161 -59714.03687214 entropy T*S EENTRO = 0.00561754 eigenvalues EBANDS = -2432.15343697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.17974740 eV energy without entropy = -414.18536495 energy(sigma->0) = -414.18161992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11691 total energy-change (2. order) :-0.5575259E+00 (-0.3675434E-02) number of electron 674.0000010 magnetization 1.1981194 augmentation part 200.1455449 magnetization 1.0500269 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.025593 electrons x Angstroem Tr[quadrupol] -14372.266964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.219014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10504E+00 rms(broyden)= 0.10504E+00 rms(prec ) = 0.11314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 21.4020 2.1729 2.1729 2.0148 2.0148 1.4463 1.4463 1.4875 1.0252 1.0252 0.8007 0.8007 0.6343 0.6343 0.6564 0.6060 0.6060 0.1141 0.3862 0.3599 0.2757 0.2757 0.3048 0.3048 0.2529 0.2507 0.2366 0.2123 0.2005 0.1812 0.1871 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87131353 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403721.55844253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99979619 PAW double counting = 61327.54494357 -59706.12694830 entropy T*S EENTRO = -0.00195779 eigenvalues EBANDS = -2455.44765536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73727327 eV energy without entropy = -414.73531548 energy(sigma->0) = -414.73662067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.6091539E+00 (-0.2517943E-02) number of electron 674.0000010 magnetization 1.4857616 augmentation part 200.1700194 magnetization 1.5461992 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.063923 electrons x Angstroem Tr[quadrupol] -14371.702770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction 2.644955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94129E-01 rms(broyden)= 0.94126E-01 rms(prec ) = 0.10675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 21.6033 2.3219 2.3219 1.8690 1.8690 1.5355 1.5355 1.4230 1.0707 1.0707 0.8388 0.8388 0.6340 0.6340 0.6943 0.6240 0.6240 0.4906 0.1141 0.3997 0.2757 0.2757 0.3467 0.3112 0.2882 0.2552 0.2472 0.2368 0.2123 0.2005 0.1812 0.1871 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29715331 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403699.97475110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31078166 PAW double counting = 61326.00170769 -59704.73169365 entropy T*S EENTRO = -0.00179746 eigenvalues EBANDS = -2479.22950504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34642717 eV energy without entropy = -415.34462971 energy(sigma->0) = -415.34582801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.2522289E+00 (-0.1498574E-02) number of electron 674.0000010 magnetization 1.5151811 augmentation part 200.1747817 magnetization 1.5082530 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.080513 electrons x Angstroem Tr[quadrupol] -14371.366762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 4.532519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91336E-01 rms(broyden)= 0.91335E-01 rms(prec ) = 0.10557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 22.0620 2.4365 2.4365 1.7968 1.7968 1.5023 1.5023 1.2518 1.1961 1.1961 0.8799 0.8799 0.6942 0.6942 0.6382 0.6382 0.6910 0.5455 0.4380 0.1141 0.3525 0.2757 0.2757 0.3123 0.2970 0.2586 0.2503 0.2005 0.2123 0.2377 0.2330 0.1871 0.1812 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.18464798 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403688.31640993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04518199 PAW double counting = 61335.67592133 -59714.44561611 entropy T*S EENTRO = -0.00224841 eigenvalues EBANDS = -2492.72181037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59865611 eV energy without entropy = -415.59640770 energy(sigma->0) = -415.59790664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.3270683E-01 (-0.1098928E-02) number of electron 674.0000010 magnetization 1.0051498 augmentation part 200.1773011 magnetization 0.9749140 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.086235 electrons x Angstroem Tr[quadrupol] -14370.996488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 5.369219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84147E-01 rms(broyden)= 0.84146E-01 rms(prec ) = 0.92566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 22.6102 2.4592 2.4592 1.8257 1.8257 1.5504 1.5504 1.3766 1.3766 0.9156 0.9156 0.9618 0.7459 0.7459 0.6367 0.6367 0.6081 0.5620 0.5620 0.1141 0.2757 0.2757 0.3496 0.3496 0.3079 0.2897 0.2541 0.2483 0.2368 0.2123 0.2005 0.1871 0.1812 0.1692 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.02131991 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403676.93644616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00315362 PAW double counting = 61337.81539516 -59716.55388205 entropy T*S EENTRO = -0.00201946 eigenvalues EBANDS = -2504.96056139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63136294 eV energy without entropy = -415.62934348 energy(sigma->0) = -415.63068979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.4312787E-01 (-0.1277959E-02) number of electron 674.0000010 magnetization 0.4961395 augmentation part 200.1820127 magnetization 0.5334060 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.087083 electrons x Angstroem Tr[quadrupol] -14370.484136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction 5.422008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60102E-01 rms(broyden)= 0.60101E-01 rms(prec ) = 0.61899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 22.9442 2.6091 2.6091 2.2188 1.8774 1.8774 1.3748 1.3748 1.2518 0.9619 0.9619 0.8172 0.8172 0.8580 0.6312 0.6312 0.6955 0.6060 0.6060 0.4336 0.1141 0.3600 0.2757 0.2757 0.3176 0.3075 0.2807 0.2546 0.2474 0.2368 0.2123 0.2005 0.1871 0.1812 0.1693 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07410413 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403661.69133617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94726941 PAW double counting = 61327.98675300 -59706.58760853 entropy T*S EENTRO = -0.00129661 eigenvalues EBANDS = -2520.38405347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67449081 eV energy without entropy = -415.67319421 energy(sigma->0) = -415.67405861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11580 total energy-change (2. order) :-0.1223354E+00 (-0.1149323E-02) number of electron 674.0000010 magnetization 0.6594132 augmentation part 200.1843989 magnetization 0.7617904 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.086434 electrons x Angstroem Tr[quadrupol] -14369.991483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 5.123707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60485E-01 rms(broyden)= 0.60484E-01 rms(prec ) = 0.62896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 22.9427 3.0315 2.6137 2.6137 1.8854 1.8854 1.4371 1.4371 1.2937 1.0314 1.0314 0.8866 0.8866 0.6339 0.6339 0.7054 0.7054 0.6467 0.6467 0.5084 0.1141 0.3674 0.3674 0.2757 0.2757 0.3090 0.3090 0.2776 0.2542 0.2470 0.2368 0.2123 0.2005 0.1871 0.1812 0.1695 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.77580723 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403647.10945030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80716635 PAW double counting = 61317.98545966 -59696.43261237 entropy T*S EENTRO = -0.00065875 eigenvalues EBANDS = -2534.80421545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79682620 eV energy without entropy = -415.79616745 energy(sigma->0) = -415.79660662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12077 total energy-change (2. order) :-0.8936465E-01 (-0.1606945E-02) number of electron 674.0000010 magnetization 0.7680555 augmentation part 200.1781032 magnetization 0.7835574 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.081325 electrons x Angstroem Tr[quadrupol] -14369.424468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 4.578192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50653E-01 rms(broyden)= 0.50652E-01 rms(prec ) = 0.55752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 22.9704 4.8020 2.1320 2.1320 1.8468 1.8468 1.8673 1.4610 1.4610 1.1063 1.1063 0.9079 0.9079 0.7593 0.7593 0.6357 0.6357 0.6770 0.5919 0.5919 0.4383 0.1141 0.3675 0.2757 0.2757 0.3318 0.3096 0.2947 0.2726 0.2538 0.2473 0.2368 0.2123 0.2005 0.1871 0.1812 0.1694 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23031719 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403631.57226215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71668986 PAW double counting = 61316.30790868 -59694.58317918 entropy T*S EENTRO = -0.00024134 eigenvalues EBANDS = -2549.96710133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88619085 eV energy without entropy = -415.88594951 energy(sigma->0) = -415.88611040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11651 total energy-change (2. order) :-0.1090607E+00 (-0.9096453E-03) number of electron 674.0000010 magnetization 0.4958972 augmentation part 200.1743826 magnetization 0.4392863 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.070931 electrons x Angstroem Tr[quadrupol] -14368.972204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 3.569798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44459E-01 rms(broyden)= 0.44458E-01 rms(prec ) = 0.52700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 23.1737 5.5444 2.3358 2.3358 1.8249 1.8249 1.9565 1.3964 1.3964 1.0909 1.0909 0.9214 0.9214 0.8028 0.8028 0.7496 0.6340 0.6340 0.6002 0.6002 0.4517 0.1141 0.3842 0.3527 0.2757 0.2757 0.3229 0.3039 0.2909 0.2642 0.2544 0.2468 0.2368 0.2123 0.2005 0.1871 0.1812 0.1694 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.22196880 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403619.17263230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58027269 PAW double counting = 61321.92968583 -59700.17865007 entropy T*S EENTRO = -0.00053950 eigenvalues EBANDS = -2561.35703442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99525155 eV energy without entropy = -415.99471205 energy(sigma->0) = -415.99507172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10891 total energy-change (2. order) :-0.9240663E-01 (-0.2797520E-03) number of electron 674.0000010 magnetization 0.3171155 augmentation part 200.1751062 magnetization 0.2853283 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.064166 electrons x Angstroem Tr[quadrupol] -14368.811341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction 3.037883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33098E-01 rms(broyden)= 0.33097E-01 rms(prec ) = 0.40319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 23.2693 6.0689 2.5049 2.5049 1.8258 1.8258 1.8528 1.3783 1.3783 1.0254 1.0199 1.0199 0.9284 0.9284 0.8116 0.8116 0.6342 0.6342 0.6100 0.6100 0.4866 0.4866 0.1141 0.3674 0.3674 0.2757 0.2757 0.3129 0.3062 0.2806 0.2618 0.2535 0.2469 0.2367 0.2123 0.2005 0.1871 0.1812 0.1694 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.69008088 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403614.27137479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45870135 PAW double counting = 61321.69348097 -59699.94800164 entropy T*S EENTRO = -0.00089933 eigenvalues EBANDS = -2565.69132304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08765818 eV energy without entropy = -416.08675885 energy(sigma->0) = -416.08735840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.4725265E-01 (-0.1885251E-03) number of electron 674.0000010 magnetization 0.3308809 augmentation part 200.1739898 magnetization 0.3131883 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.055552 electrons x Angstroem Tr[quadrupol] -14368.763145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction 2.464342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23398E-01 rms(broyden)= 0.23397E-01 rms(prec ) = 0.26890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 23.0953 8.1261 2.5951 2.5951 1.8360 1.8360 1.8209 1.8209 1.3874 1.3874 1.0884 0.9410 0.9410 0.8499 0.8499 0.6349 0.6349 0.7195 0.7195 0.6391 0.6391 0.5612 0.4146 0.1141 0.3660 0.2757 0.2757 0.3303 0.3039 0.3039 0.2762 0.2005 0.2123 0.2368 0.2540 0.2486 0.2458 0.1871 0.1812 0.1694 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11656973 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403613.12869913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40151378 PAW double counting = 61320.81306962 -59699.05089794 entropy T*S EENTRO = -0.00107722 eigenvalues EBANDS = -2566.26706709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13491082 eV energy without entropy = -416.13383360 energy(sigma->0) = -416.13455175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11806 total energy-change (2. order) :-0.9212328E-01 (-0.3951914E-03) number of electron 674.0000010 magnetization 0.2192729 augmentation part 200.1687176 magnetization 0.1722047 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.035979 electrons x Angstroem Tr[quadrupol] -14368.696824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.488709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17492E-01 rms(broyden)= 0.17491E-01 rms(prec ) = 0.18858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 23.0626 9.6792 2.5824 2.5824 1.8327 1.8327 2.0314 1.6737 1.3871 1.3871 1.4395 0.9498 0.9498 0.8852 0.8852 0.7453 0.7453 0.6346 0.6346 0.6034 0.6034 0.6058 0.4523 0.1141 0.3963 0.3590 0.2757 0.2757 0.3265 0.3036 0.2990 0.2737 0.2005 0.2123 0.2543 0.2367 0.2473 0.2445 0.1871 0.1812 0.1694 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14098958 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403612.61331809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31784552 PAW double counting = 61326.33563977 -59704.56986976 entropy T*S EENTRO = -0.00111409 eigenvalues EBANDS = -2565.81888446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22703411 eV energy without entropy = -416.22592002 energy(sigma->0) = -416.22666275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10899 total energy-change (2. order) :-0.6792562E-01 (-0.1103828E-03) number of electron 674.0000010 magnetization 0.0384215 augmentation part 200.1687393 magnetization 0.0054866 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.027068 electrons x Angstroem Tr[quadrupol] -14368.659560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.119999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10600E-01 rms(broyden)= 0.10600E-01 rms(prec ) = 0.12051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 23.2868 10.3481 2.5911 2.5911 1.8307 1.8307 1.9344 1.9344 1.3870 1.3870 1.3877 0.9400 0.9400 0.9355 0.9355 0.7772 0.7772 0.6347 0.6347 0.6052 0.6052 0.5992 0.5992 0.4641 0.1141 0.3638 0.3603 0.2757 0.2757 0.3221 0.3057 0.2968 0.2739 0.2005 0.2123 0.2541 0.2367 0.2475 0.2442 0.1871 0.1812 0.1694 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77229625 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403612.02938524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25751235 PAW double counting = 61327.44522811 -59705.68801809 entropy T*S EENTRO = -0.00106879 eigenvalues EBANDS = -2566.03320174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29495973 eV energy without entropy = -416.29389094 energy(sigma->0) = -416.29460346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.3136247E-01 (-0.3835236E-04) number of electron 674.0000010 magnetization -0.0931077 augmentation part 200.1709384 magnetization -0.0914576 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.021683 electrons x Angstroem Tr[quadrupol] -14368.661338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.832474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81704E-02 rms(broyden)= 0.81701E-02 rms(prec ) = 0.88553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 23.4394 10.7480 2.5644 2.5644 2.1083 2.1083 1.8304 1.8304 1.3836 1.3836 1.0786 1.0786 0.9406 0.9406 0.8551 0.8551 0.8595 0.8595 0.6348 0.6348 0.7004 0.6114 0.6114 0.4673 0.1141 0.3798 0.3659 0.2757 0.2757 0.3312 0.3083 0.3083 0.2909 0.2727 0.2005 0.2123 0.2541 0.2367 0.2475 0.2438 0.1871 0.1812 0.1694 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48477866 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403612.03868085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22658192 PAW double counting = 61325.46930658 -59703.72111276 entropy T*S EENTRO = -0.00104957 eigenvalues EBANDS = -2565.72782360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32632220 eV energy without entropy = -416.32527263 energy(sigma->0) = -416.32597234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.2408486E-01 (-0.2765283E-04) number of electron 674.0000010 magnetization -0.0595254 augmentation part 200.1725146 magnetization -0.0321761 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.015154 electrons x Angstroem Tr[quadrupol] -14368.686638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.581821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95370E-02 rms(broyden)= 0.95368E-02 rms(prec ) = 0.99288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 23.4027 11.0145 2.6965 2.0615 1.7069 1.7069 1.6027 1.6027 1.2896 1.2896 1.0770 1.0770 0.9998 0.7563 0.7563 0.6073 0.6073 0.5003 0.5003 0.4828 0.4116 0.4116 0.3529 0.1680 0.1694 0.1815 0.1867 0.2016 0.2016 0.2128 0.3284 0.3089 0.3089 0.2826 0.2826 0.2764 0.2554 0.2554 0.2463 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23413284 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403612.89399576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20577925 PAW double counting = 61323.71157266 -59701.97787670 entropy T*S EENTRO = -0.00104203 eigenvalues EBANDS = -2564.61065473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35040706 eV energy without entropy = -416.34936503 energy(sigma->0) = -416.35005972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9728 total energy-change (2. order) :-0.8732001E-02 (-0.1113895E-04) number of electron 674.0000010 magnetization -0.0121307 augmentation part 200.1727910 magnetization 0.0101921 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.010910 electrons x Angstroem Tr[quadrupol] -14368.695674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.418866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62786E-02 rms(broyden)= 0.62783E-02 rms(prec ) = 0.70208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 23.3073 11.4585 2.5131 2.5131 1.6848 1.6848 1.7527 1.7527 1.3007 1.3007 1.1884 1.0673 1.0673 0.7482 0.7482 0.4961 0.4961 0.6234 0.5716 0.5716 0.5295 0.4078 0.3692 0.1680 0.1694 0.1816 0.1866 0.1997 0.1997 0.3392 0.3287 0.3055 0.3055 0.2127 0.2844 0.2763 0.2660 0.2535 0.2535 0.2412 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07118130 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403613.48813423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19912082 PAW double counting = 61325.38406193 -59703.68357901 entropy T*S EENTRO = -0.00109027 eigenvalues EBANDS = -2563.82237702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35913906 eV energy without entropy = -416.35804879 energy(sigma->0) = -416.35877564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9528 total energy-change (2. order) :-0.8930574E-02 (-0.1200060E-04) number of electron 674.0000010 magnetization 0.0124909 augmentation part 200.1712175 magnetization 0.0225374 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.004858 electrons x Angstroem Tr[quadrupol] -14368.721143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.172020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43758E-02 rms(broyden)= 0.43755E-02 rms(prec ) = 0.56072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 23.2688 11.7020 2.7260 2.4139 1.6830 1.6830 1.8856 1.8856 1.2967 1.2967 1.1734 1.1734 1.0272 0.7670 0.7670 0.7341 0.5895 0.5895 0.4884 0.4884 0.5112 0.5112 0.4010 0.3493 0.3409 0.1680 0.1694 0.1817 0.1866 0.1994 0.1994 0.3171 0.3066 0.3066 0.2125 0.2842 0.2744 0.2644 0.2550 0.2483 0.2406 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82433776 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403614.75676716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19837185 PAW double counting = 61325.14486619 -59703.44678065 entropy T*S EENTRO = -0.00114803 eigenvalues EBANDS = -2562.31262702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36806964 eV energy without entropy = -416.36692161 energy(sigma->0) = -416.36768696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8630 total energy-change (2. order) :-0.3617956E-02 (-0.5457782E-05) number of electron 674.0000010 magnetization 0.0095706 augmentation part 200.1702272 magnetization 0.0120696 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.001413 electrons x Angstroem Tr[quadrupol] -14368.742873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.045817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24464E-02 rms(broyden)= 0.24460E-02 rms(prec ) = 0.26867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 23.2733 11.8498 3.0692 2.4204 1.6998 1.6998 1.9594 1.3141 1.3141 1.4148 1.3497 1.3497 1.1744 0.8778 0.7548 0.7548 0.6116 0.6116 0.5259 0.5259 0.5499 0.5499 0.4104 0.3718 0.3525 0.1680 0.1694 0.1820 0.1820 0.1894 0.1894 0.2115 0.3194 0.3194 0.3076 0.2890 0.2890 0.2746 0.2381 0.2548 0.2448 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69813507 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403615.71513968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20084730 PAW double counting = 61324.41333646 -59702.71125221 entropy T*S EENTRO = -0.00114667 eigenvalues EBANDS = -2561.23814528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37168759 eV energy without entropy = -416.37054092 energy(sigma->0) = -416.37130537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7670 total energy-change (2. order) :-0.1751743E-02 (-0.2575567E-05) number of electron 674.0000010 magnetization 0.0002702 augmentation part 200.1699202 magnetization 0.0020470 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.001699 electrons x Angstroem Tr[quadrupol] -14368.761224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.050023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17191E-02 rms(broyden)= 0.17188E-02 rms(prec ) = 0.18735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 23.2792 11.9068 3.4805 2.5340 2.1248 1.6894 1.6894 1.5029 1.5029 1.3484 1.3484 1.1389 1.1389 0.7717 0.7717 0.8291 0.6927 0.6927 0.5171 0.5171 0.5688 0.5688 0.4834 0.3983 0.3637 0.3464 0.1680 0.1694 0.1832 0.1832 0.1896 0.1896 0.2118 0.3229 0.3093 0.3093 0.2872 0.2845 0.2744 0.2549 0.2398 0.2450 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60229493 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403616.51218287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20323720 PAW double counting = 61323.40689546 -59701.70032849 entropy T*S EENTRO = -0.00115093 eigenvalues EBANDS = -2560.35388205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37343933 eV energy without entropy = -416.37228841 energy(sigma->0) = -416.37305569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6601 total energy-change (2. order) :-0.7519300E-03 (-0.9553394E-06) number of electron 674.0000010 magnetization -0.0005247 augmentation part 200.1699568 magnetization 0.0027386 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.003668 electrons x Angstroem Tr[quadrupol] -14368.769968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.097051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16873E-02 rms(broyden)= 0.16870E-02 rms(prec ) = 0.20997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 19.5284 11.8680 2.9489 2.6113 1.9915 1.5528 1.5528 1.5578 1.5578 0.8794 0.8794 0.9385 0.9385 0.8548 0.6307 0.6307 0.5336 0.5336 0.5507 0.5507 0.1025 0.4305 0.4305 0.3829 0.3485 0.1680 0.1693 0.1811 0.1869 0.2107 0.3312 0.3169 0.2968 0.2323 0.2797 0.2773 0.2638 0.2498 0.2445 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55526710 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403616.91396314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20409764 PAW double counting = 61322.86882914 -59701.16035765 entropy T*S EENTRO = -0.00115432 eigenvalues EBANDS = -2559.90858746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37419126 eV energy without entropy = -416.37303694 energy(sigma->0) = -416.37380649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6680 total energy-change (2. order) :-0.7298324E-03 (-0.7396974E-06) number of electron 674.0000010 magnetization -0.0027467 augmentation part 200.1700417 magnetization -0.0000611 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.004920 electrons x Angstroem Tr[quadrupol] -14368.773941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.100827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97775E-03 rms(broyden)= 0.97722E-03 rms(prec ) = 0.11608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 20.1398 11.9212 3.2382 2.6559 2.0074 1.8073 1.8073 1.4415 1.4415 1.1104 0.8997 0.8997 0.8719 0.8719 0.6670 0.6670 0.5277 0.5277 0.5457 0.5457 0.5401 0.1003 0.3990 0.3990 0.3874 0.3470 0.1680 0.1693 0.1811 0.1869 0.2107 0.3247 0.3159 0.2312 0.2956 0.2642 0.2793 0.2753 0.2499 0.2444 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55149106 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.14295130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20423984 PAW double counting = 61322.65540124 -59700.94509318 entropy T*S EENTRO = -0.00113743 eigenvalues EBANDS = -2559.67854874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37492110 eV energy without entropy = -416.37378367 energy(sigma->0) = -416.37454195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) :-0.5429887E-03 (-0.4476047E-06) number of electron 674.0000010 magnetization -0.0023164 augmentation part 200.1700150 magnetization -0.0000077 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.007106 electrons x Angstroem Tr[quadrupol] -14368.761597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.400049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13807E-02 rms(broyden)= 0.13804E-02 rms(prec ) = 0.18760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 20.2488 11.9558 3.5661 2.6478 1.9960 1.8040 1.8040 1.4435 1.4435 1.4090 0.9010 0.9010 0.8848 0.8848 0.7719 0.6291 0.6291 0.5381 0.5381 0.5582 0.5582 0.0845 0.4043 0.4043 0.3677 0.3677 0.1680 0.1693 0.1810 0.1869 0.3465 0.2113 0.3240 0.3195 0.2303 0.2948 0.2638 0.2793 0.2746 0.2495 0.2443 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25226791 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.35385421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20452707 PAW double counting = 61322.57774758 -59700.86789242 entropy T*S EENTRO = -0.00113825 eigenvalues EBANDS = -2559.16879918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37546409 eV energy without entropy = -416.37432583 energy(sigma->0) = -416.37508467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5335 total energy-change (2. order) :-0.3399580E-03 (-0.3352465E-06) number of electron 674.0000010 magnetization -0.0017299 augmentation part 200.1699243 magnetization -0.0000148 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.009163 electrons x Angstroem Tr[quadrupol] -14368.755197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.679847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13920E-02 rms(broyden)= 0.13917E-02 rms(prec ) = 0.19883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 20.3177 11.9783 3.8671 2.6446 2.1062 1.9772 1.4989 1.4989 1.5410 1.5410 0.9009 0.9009 0.9067 0.9067 0.8706 0.6221 0.6221 0.5362 0.5362 0.5686 0.5686 0.5672 0.0797 0.3879 0.3879 0.3947 0.1693 0.1680 0.1810 0.1869 0.2116 0.3427 0.3427 0.3180 0.3180 0.2301 0.2950 0.2796 0.2741 0.2634 0.2500 0.2444 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97246841 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.55688313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20508129 PAW double counting = 61322.65265914 -59700.94342973 entropy T*S EENTRO = -0.00114135 eigenvalues EBANDS = -2558.68623609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37580404 eV energy without entropy = -416.37466269 energy(sigma->0) = -416.37542359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4707 total energy-change (2. order) :-0.1797263E-03 (-0.1742734E-06) number of electron 674.0000010 magnetization -0.0006842 augmentation part 200.1698878 magnetization 0.0007478 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.009505 electrons x Angstroem Tr[quadrupol] -14368.754047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.761968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49923E-03 rms(broyden)= 0.49816E-03 rms(prec ) = 0.52681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 20.3176 11.9787 4.0808 2.6296 2.1346 2.0484 1.5524 1.5524 1.5147 1.5147 0.9001 0.9001 0.9617 0.9617 0.8605 0.6362 0.6069 0.6069 0.5856 0.5856 0.0457 0.5020 0.5020 0.4521 0.4521 0.4038 0.3892 0.1680 0.1693 0.1810 0.1870 0.2116 0.3482 0.3415 0.2289 0.3173 0.3103 0.2956 0.2795 0.2745 0.2629 0.2496 0.2446 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89034808 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.65180628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20531918 PAW double counting = 61322.72399108 -59701.01509503 entropy T*S EENTRO = -0.00114002 eigenvalues EBANDS = -2558.50927819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37598377 eV energy without entropy = -416.37484375 energy(sigma->0) = -416.37560376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4486 total energy-change (2. order) :-0.1015368E-03 (-0.1265434E-06) number of electron 674.0000010 magnetization -0.0081611 augmentation part 200.1698913 magnetization -0.0068666 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.009485 electrons x Angstroem Tr[quadrupol] -14368.753521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.760330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52463E-03 rms(broyden)= 0.52367E-03 rms(prec ) = 0.69695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 13.2195 11.4882 4.2058 2.5361 2.0922 1.9496 1.6068 1.6068 1.3155 1.1308 0.8260 0.8260 0.9537 0.7302 0.7302 0.0363 0.6104 0.6104 0.6340 0.5862 0.5862 0.4719 0.4049 0.1680 0.1693 0.1808 0.1870 0.3609 0.3464 0.3464 0.3402 0.3171 0.3089 0.2921 0.2316 0.2712 0.2771 0.2485 0.2432 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89198556 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.70172534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20547436 PAW double counting = 61322.75026764 -59701.04139547 entropy T*S EENTRO = -0.00113695 eigenvalues EBANDS = -2558.46123252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37608531 eV energy without entropy = -416.37494836 energy(sigma->0) = -416.37570632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3961 total energy-change (2. order) :-0.1719630E-03 (-0.8858889E-07) number of electron 674.0000010 magnetization -0.0059267 augmentation part 200.1699338 magnetization -0.0029399 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.009373 electrons x Angstroem Tr[quadrupol] -14368.752636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.723427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62078E-03 rms(broyden)= 0.61999E-03 rms(prec ) = 0.70808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 13.6078 11.6239 4.4437 2.5265 2.1231 2.1832 1.5504 1.5504 1.3081 1.1690 0.8313 0.8313 1.0101 0.7560 0.7560 0.6795 0.5981 0.5981 0.0334 0.5810 0.5810 0.4782 0.4782 0.1680 0.1693 0.1807 0.1871 0.3945 0.3689 0.3411 0.3374 0.3374 0.2316 0.3134 0.3066 0.2919 0.2485 0.2432 0.2451 0.2712 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92888909 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.72708911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20527512 PAW double counting = 61322.72438421 -59701.01562723 entropy T*S EENTRO = -0.00113623 eigenvalues EBANDS = -2558.47263054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37625727 eV energy without entropy = -416.37512104 energy(sigma->0) = -416.37587853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3280 total energy-change (2. order) :-0.1031517E-03 (-0.4788976E-07) number of electron 674.0000010 magnetization -0.0018424 augmentation part 200.1699007 magnetization 0.0004351 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.009247 electrons x Angstroem Tr[quadrupol] -14368.752430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.686099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70348E-03 rms(broyden)= 0.70279E-03 rms(prec ) = 0.93785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 13.4214 11.7702 4.4437 2.4352 2.4352 2.0945 1.4699 1.4699 1.2886 1.2886 0.8813 0.8813 0.9983 0.8252 0.0385 0.6426 0.6426 0.6611 0.6611 0.6417 0.6417 0.5376 0.4697 0.1807 0.1872 0.1680 0.1692 0.3930 0.3930 0.2317 0.3568 0.3369 0.3369 0.3198 0.3198 0.3035 0.2920 0.2430 0.2482 0.2451 0.2715 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96621695 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.76513093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20533879 PAW double counting = 61322.76870100 -59701.05990292 entropy T*S EENTRO = -0.00113699 eigenvalues EBANDS = -2558.47212373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37636042 eV energy without entropy = -416.37522343 energy(sigma->0) = -416.37598142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2995 total energy-change (2. order) :-0.5770795E-04 (-0.3356431E-07) number of electron 674.0000010 magnetization 0.0008947 augmentation part 200.1698618 magnetization 0.0020616 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.009156 electrons x Angstroem Tr[quadrupol] -14368.751430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.652040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40960E-03 rms(broyden)= 0.40841E-03 rms(prec ) = 0.54692E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 13.8038 11.7201 4.4233 2.6419 2.6419 2.0760 1.4989 1.4989 1.3036 1.3036 0.9208 0.9208 0.9957 0.9957 0.7165 0.7165 0.6161 0.6161 0.6677 0.0325 0.5882 0.5882 0.4870 0.4870 0.3955 0.1680 0.1693 0.1802 0.1872 0.3687 0.3447 0.3334 0.3334 0.3147 0.3041 0.2350 0.2350 0.2924 0.2483 0.2449 0.2618 0.2716 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00027628 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.77048143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20536460 PAW double counting = 61322.79567330 -59701.08661702 entropy T*S EENTRO = -0.00113809 eigenvalues EBANDS = -2558.50117319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37641813 eV energy without entropy = -416.37528004 energy(sigma->0) = -416.37603877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3689 total energy-change (2. order) :-0.1154834E-03 (-0.6978117E-07) number of electron 674.0000010 magnetization -0.0008726 augmentation part 200.1698151 magnetization -0.0005155 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.009104 electrons x Angstroem Tr[quadrupol] -14368.749170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.621158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20620E-03 rms(broyden)= 0.20380E-03 rms(prec ) = 0.22936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 14.8823 11.6659 4.4348 3.0145 2.6138 2.1171 1.5014 1.5014 1.3138 1.3138 1.2094 0.9054 0.9054 0.9568 0.9568 0.0226 0.6500 0.6500 0.7109 0.6000 0.6000 0.6204 0.6204 0.4514 0.4374 0.3840 0.1680 0.1692 0.1800 0.1872 0.2073 0.3532 0.3532 0.3446 0.2319 0.3243 0.3121 0.3020 0.2914 0.2531 0.2448 0.2469 0.2716 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03115832 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.77458672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20530423 PAW double counting = 61322.79636468 -59701.08700029 entropy T*S EENTRO = -0.00113896 eigenvalues EBANDS = -2558.52831229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37653361 eV energy without entropy = -416.37539465 energy(sigma->0) = -416.37615396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3362 total energy-change (2. order) :-0.1316470E-03 (-0.5688629E-07) number of electron 674.0000010 magnetization -0.0012335 augmentation part 200.1698180 magnetization -0.0006318 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.008806 electrons x Angstroem Tr[quadrupol] -14368.749479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.548294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40254E-03 rms(broyden)= 0.40132E-03 rms(prec ) = 0.54595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 11.8154 4.6991 4.0638 3.1563 1.8588 1.8588 1.9619 1.8478 1.3540 1.0335 1.0335 1.0609 0.7559 0.7559 0.7083 0.7083 0.0159 0.6429 0.5696 0.5696 0.4975 0.4376 0.4376 0.4047 0.1680 0.1693 0.1861 0.1959 0.3553 0.3553 0.3172 0.3172 0.3034 0.2428 0.2462 0.2536 0.2918 0.2775 0.2711 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10402159 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.78446368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20519391 PAW double counting = 61322.77720401 -59701.06795176 entropy T*S EENTRO = -0.00113705 eigenvalues EBANDS = -2558.59120969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37666526 eV energy without entropy = -416.37552821 energy(sigma->0) = -416.37628624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3592 total energy-change (2. order) :-0.8881411E-04 (-0.6675207E-07) number of electron 674.0000010 magnetization -0.0002653 augmentation part 200.1698222 magnetization 0.0002548 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.008673 electrons x Angstroem Tr[quadrupol] -14368.749042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.488241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19365E-03 rms(broyden)= 0.19113E-03 rms(prec ) = 0.22218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 11.8333 4.9773 4.0216 3.3110 1.9447 1.9447 1.9834 1.9054 1.3458 1.0213 0.9611 0.9611 0.8672 0.8672 0.6824 0.6824 0.0157 0.6664 0.5953 0.5335 0.4481 0.4481 0.4920 0.4059 0.3650 0.3650 0.1680 0.1692 0.1865 0.1876 0.3582 0.3164 0.3164 0.2965 0.2916 0.2430 0.2462 0.2657 0.2531 0.2729 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16407524 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.77666733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20506600 PAW double counting = 61322.74945641 -59701.04011813 entropy T*S EENTRO = -0.00113794 eigenvalues EBANDS = -2558.65910575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37675407 eV energy without entropy = -416.37561614 energy(sigma->0) = -416.37637476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2788 total energy-change (2. order) :-0.3391781E-04 (-0.2386550E-07) number of electron 674.0000010 magnetization 0.0004006 augmentation part 200.1698145 magnetization 0.0006564 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.008619 electrons x Angstroem Tr[quadrupol] -14368.749026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.459475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10325E-03 rms(broyden)= 0.98442E-04 rms(prec ) = 0.10314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 11.8535 5.2245 3.9993 3.5983 2.0590 2.0590 1.9612 1.8460 1.3445 1.1007 1.1007 0.9748 0.9748 0.6902 0.6902 0.7441 0.7441 0.0166 0.6261 0.5556 0.5556 0.5038 0.4398 0.4398 0.4060 0.1680 0.1691 0.1864 0.1864 0.3617 0.3617 0.3158 0.3158 0.2435 0.2473 0.2515 0.2608 0.2644 0.2805 0.2756 0.2925 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19284143 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.77825475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20507099 PAW double counting = 61322.74434502 -59701.03498571 entropy T*S EENTRO = -0.00113794 eigenvalues EBANDS = -2558.68634445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37678799 eV energy without entropy = -416.37565005 energy(sigma->0) = -416.37640868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2871 total energy-change (2. order) :-0.3568296E-04 (-0.2708327E-07) number of electron 674.0000010 magnetization -0.0001715 augmentation part 200.1698089 magnetization -0.0001014 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.008500 electrons x Angstroem Tr[quadrupol] -14368.749075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.427781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12407E-03 rms(broyden)= 0.12010E-03 rms(prec ) = 0.14602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 11.8351 5.2167 4.0647 3.6242 2.0334 2.0334 1.9739 1.9739 1.3661 1.3661 1.3138 0.9291 0.9291 0.7410 0.7410 0.7505 0.7505 0.0149 0.6769 0.5601 0.5300 0.5300 0.4665 0.4344 0.4344 0.3839 0.1680 0.1691 0.1831 0.1862 0.3646 0.3501 0.3168 0.3168 0.3036 0.2902 0.2397 0.2431 0.2479 0.2522 0.2650 0.2709 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22453513 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.77541191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20506365 PAW double counting = 61322.74650716 -59701.03721089 entropy T*S EENTRO = -0.00113765 eigenvalues EBANDS = -2558.72084658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37682367 eV energy without entropy = -416.37568603 energy(sigma->0) = -416.37644446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) :-0.2672306E-04 (-0.2848317E-07) number of electron 674.0000010 magnetization 0.0000470 augmentation part 200.1698185 magnetization 0.0002193 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.008355 electrons x Angstroem Tr[quadrupol] -14368.750506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.370622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17280E-03 rms(broyden)= 0.16997E-03 rms(prec ) = 0.23436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1842 11.8616 5.2196 5.2196 3.6415 2.4572 2.1027 1.7572 1.7572 1.5085 1.5085 1.2841 0.9133 0.9133 0.7192 0.7192 0.7978 0.7978 0.7036 0.0139 0.6334 0.5645 0.5645 0.4732 0.4374 0.4374 0.3862 0.3684 0.1779 0.1680 0.1692 0.1865 0.2086 0.3514 0.3251 0.3156 0.3156 0.2965 0.2864 0.2778 0.2703 0.2439 0.2535 0.2518 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28169449 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.76400949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20499246 PAW double counting = 61322.74109792 -59701.03183167 entropy T*S EENTRO = -0.00113718 eigenvalues EBANDS = -2558.78933433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37685040 eV energy without entropy = -416.37571322 energy(sigma->0) = -416.37647134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2702 total energy-change (2. order) :-0.1755207E-04 (-0.1829662E-07) number of electron 674.0000010 magnetization 0.0010303 augmentation part 200.1698125 magnetization 0.0011189 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.008229 electrons x Angstroem Tr[quadrupol] -14368.759707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.168626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14613E-03 rms(broyden)= 0.14278E-03 rms(prec ) = 0.20327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 11.8400 7.5384 5.2007 3.5828 2.4747 2.0429 2.0429 1.4069 1.0905 1.0905 1.1197 0.9340 0.9013 0.8344 0.7323 0.0358 0.6195 0.6195 0.5742 0.5742 0.3963 0.3963 0.4709 0.3899 0.3899 0.1691 0.1679 0.1814 0.2002 0.3566 0.3388 0.3203 0.3067 0.2928 0.2801 0.2699 0.2585 0.2439 0.2439 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48369051 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.76324298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20498677 PAW double counting = 61322.73812438 -59701.02887949 entropy T*S EENTRO = -0.00113779 eigenvalues EBANDS = -2558.99208677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37686795 eV energy without entropy = -416.37573016 energy(sigma->0) = -416.37648869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2438 total energy-change (2. order) :-0.8429575E-05 (-0.1060473E-07) number of electron 674.0000010 magnetization 0.0010303 augmentation part 200.1698125 magnetization 0.0011189 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.008323 electrons x Angstroem Tr[quadrupol] -14368.763037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.096051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55626505 Ewald energy TEWEN = 353729.03104411 -Hartree energ DENC = -403617.76405133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20500144 PAW double counting = 61322.74886112 -59701.03966253 entropy T*S EENTRO = -0.00113890 eigenvalues EBANDS = -2559.06382864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37687638 eV energy without entropy = -416.37573748 energy(sigma->0) = -416.37649675 -------------------------------------------------------------------------------------------------------- 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 -73.9109 2 -73.9028 3 -73.9040 4 -73.9141 5 -73.9111 6 -73.9135 7 -73.9081 8 -73.9137 9 -73.9209 10 -73.9012 11 -73.9128 12 -73.8997 13 -73.9171 14 -73.9110 15 -73.9154 16 -73.9050 17 -74.4245 18 -74.4388 19 -74.4206 20 -74.4253 21 -74.4233 22 -74.4353 23 -74.4181 24 -74.4393 25 -74.4267 26 -74.4247 27 -74.4286 28 -74.4244 29 -74.4370 30 -74.4327 31 -74.4322 32 -74.4349 33 -74.4487 34 -74.4248 35 -74.4513 36 -74.4304 37 -74.4242 38 -74.4160 39 -74.4275 40 -74.4277 41 -74.4292 42 -74.4238 43 -74.4310 44 -74.4212 45 -74.4123 46 -74.4272 47 -74.4536 48 -74.4174 49 -73.9188 50 -73.8997 51 -73.9436 52 -73.9124 53 -73.9791 54 -73.8806 55 -73.9204 56 -73.9126 57 -73.9111 58 -73.9086 59 -73.9122 60 -73.9146 61 -73.9210 62 -73.9778 63 -73.8952 64 -73.9174 65 -39.5647 66 -38.6753 67 -39.4075 68 -40.0241 69 -76.2300 70 -76.2717 71 -76.6769 72 -75.9614 73 -94.9734 E-fermi : -0.2598 XC(G=0): -5.1301 alpha+bet : -5.3839 Fermi energy: -0.2598427945 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2892 1.00000 2 -20.8265 1.00000 3 -20.7026 1.00000 4 -19.3766 1.00000 5 -11.7285 1.00000 6 -9.8610 1.00000 7 -9.1221 1.00000 8 -8.5175 1.00000 9 -8.4940 1.00000 10 -8.0246 1.00000 11 -8.0214 1.00000 12 -8.0193 1.00000 13 -8.0183 1.00000 14 -8.0165 1.00000 15 -8.0116 1.00000 16 -7.4013 1.00000 17 -7.3383 1.00000 18 -7.1117 1.00000 19 -7.0913 1.00000 20 -7.0872 1.00000 21 -7.0731 1.00000 22 -6.9505 1.00000 23 -6.9470 1.00000 24 -6.9463 1.00000 25 -6.9405 1.00000 26 -6.9300 1.00000 27 -6.9271 1.00000 28 -6.9253 1.00000 29 -6.9230 1.00000 30 -6.9119 1.00000 31 -6.6068 1.00000 32 -6.4870 1.00000 33 -6.4848 1.00000 34 -6.4836 1.00000 35 -6.3773 1.00000 36 -6.2079 1.00000 37 -6.1862 1.00000 38 -6.1848 1.00000 39 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7.3834 0.00000 446 7.4163 0.00000 447 7.4561 0.00000 448 7.4785 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2891 1.00000 2 -20.8266 1.00000 3 -20.7025 1.00000 4 -19.3766 1.00000 5 -11.7284 1.00000 6 -9.6179 1.00000 7 -9.1238 1.00000 8 -8.9323 1.00000 9 -8.5175 1.00000 10 -8.3250 1.00000 11 -8.3229 1.00000 12 -8.2557 1.00000 13 -7.6218 1.00000 14 -7.4364 1.00000 15 -7.4338 1.00000 16 -7.3070 1.00000 17 -7.1950 1.00000 18 -7.1117 1.00000 19 -7.1034 1.00000 20 -7.0976 1.00000 21 -7.0907 1.00000 22 -7.0212 1.00000 23 -6.9199 1.00000 24 -6.9159 1.00000 25 -6.8634 1.00000 26 -6.7621 1.00000 27 -6.7609 1.00000 28 -6.7246 1.00000 29 -6.6959 1.00000 30 -6.6937 1.00000 31 -6.6368 1.00000 32 -6.5927 1.00000 33 -6.5821 1.00000 34 -6.5410 1.00000 35 -6.4795 1.00000 36 -6.4781 1.00000 37 -6.4600 1.00000 38 -6.3777 1.00000 39 -6.3708 1.00000 40 -6.3604 1.00000 41 -6.3586 1.00000 42 -6.3348 1.00000 43 -6.3310 1.00000 44 -6.2259 1.00000 45 -6.2196 1.00000 46 -6.2102 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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) -37.71884 E6 (eV) : -19.9435 E8 (eV) : -17.7753 % 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 389217.22192388631.20907************ -362.15428 -193.72316 -13.52269 Hartree399455.06037399009.11260************ -260.22998 -171.04530 26.40020 E(xc) -2990.39564 -2990.77601 -3008.86212 -0.42211 -0.22328 -0.23412 Local ************************806807.57964 605.49950 363.14766 -18.92390 n-local 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-0.006202 8.23101 1.56269 0.02619 0.002283 -0.000251 -0.005291 6.84667 3.96375 0.01934 0.002477 -0.000189 -0.009231 5.45995 1.56293 0.02411 -0.000413 -0.001512 -0.009378 4.07335 3.96418 0.01436 0.001066 -0.001467 -0.010008 12.38776 7.16071 2.31643 0.001808 -0.000049 -0.007075 11.00296 4.75742 2.31597 0.000449 0.000343 -0.007894 9.61793 7.16393 2.31270 0.001615 0.001662 -0.009705 13.77430 4.76001 2.30691 0.002452 0.000463 -0.007057 11.00317 9.56094 2.32267 0.000116 0.002068 -0.006446 4.07595 2.36105 2.31602 -0.002613 -0.003040 -0.010077 8.23383 9.56506 2.31394 -0.001267 0.008400 -0.014299 12.39240 2.35768 2.32127 -0.000606 -0.004011 -0.009818 8.23108 4.76054 2.31121 -0.002365 -0.002252 -0.007449 6.84359 7.16077 2.31397 -0.001078 -0.001089 -0.004404 5.45851 4.75942 2.30582 -0.005205 -0.000324 -0.015640 15.16060 7.15880 2.31699 0.002038 -0.000651 -0.002835 9.61884 2.35596 2.32130 -0.001482 0.002161 -0.004145 13.77362 9.56031 2.32610 0.001055 0.000327 -0.005604 6.84530 2.35883 2.31946 -0.000632 -0.001656 -0.013453 16.54714 9.55430 2.33447 0.000825 -0.000639 -0.004970 5.46020 3.15166 4.56817 -0.005566 -0.003424 -0.018963 4.06897 5.55278 4.55425 -0.002612 -0.000855 -0.005073 2.68259 3.15203 4.57116 -0.005444 -0.000768 -0.013746 12.38354 5.55059 4.56625 -0.001800 0.002110 -0.006670 6.84639 0.75617 4.58459 0.001474 0.000246 -0.009997 11.00213 7.95646 4.57833 0.000710 -0.003353 -0.009893 4.07228 0.75753 4.57957 -0.001308 -0.002511 -0.012226 13.77336 7.96114 4.57624 -0.000711 0.000192 -0.004894 9.61983 5.55278 4.56488 0.000419 -0.004018 -0.009577 8.23870 3.15140 4.56945 0.003799 0.000410 -0.006295 6.84402 5.55469 4.55736 -0.011127 0.000800 -0.007306 11.00327 3.14748 4.57810 -0.012646 0.007906 0.005509 8.23076 7.96839 4.56199 0.000441 -0.001829 -0.008154 1.29918 0.75388 4.58414 -0.002526 -0.001483 -0.011084 5.45884 7.94824 4.59217 -0.000956 -0.005707 0.001630 9.61797 0.75207 4.58902 -0.001087 0.001010 -0.006904 6.84749 3.93527 6.83954 -0.001948 -0.004950 -0.004493 5.45620 1.54354 6.88131 0.000845 -0.003535 -0.013155 4.05320 3.93494 6.83563 -0.000057 -0.003887 -0.005433 8.23047 1.54787 6.88742 -0.000624 -0.003620 -0.015555 5.45272 6.34426 6.85489 -0.016085 -0.020264 0.041611 15.15297 8.75344 6.89007 -0.004296 0.001221 -0.009890 13.75197 6.35764 6.84044 -0.006949 -0.003621 -0.006274 12.38326 8.75524 6.88349 -0.001571 -0.002351 -0.010231 2.67934 1.54372 6.88102 -0.002434 -0.003226 -0.013766 12.37717 3.94890 6.87406 -0.003272 -0.001841 -0.012136 10.99774 1.54875 6.88810 -0.004111 0.005775 -0.013430 9.61940 3.94745 6.87732 -0.026558 0.026852 0.049709 9.61525 8.75489 6.87678 0.000962 0.008284 -0.016795 8.24325 6.36871 6.82343 0.008213 -0.141353 0.287099 6.84603 8.75428 6.88195 -0.003873 0.003316 -0.017087 10.99953 6.35262 6.87426 0.010511 0.000869 -0.005307 8.35381 3.62246 9.66099 0.294736 -1.535472 1.850822 8.31407 5.38995 8.78614 -1.190880 -0.203644 1.938777 5.54136 4.88841 9.60795 -0.122524 0.206256 -0.068415 4.69814 6.19516 9.59350 -0.085429 -0.039153 0.081074 7.58544 5.16569 9.61123 1.301440 0.940374 -1.209260 4.72978 5.29627 9.21367 0.163872 0.073562 0.141135 8.49841 3.28114 10.67716 0.169873 0.190749 -1.838630 6.39527 4.39919 11.52080 0.270628 -0.204208 0.628869 7.82252 4.59450 11.29372 -0.735104 0.733563 -1.414161 ----------------------------------------------------------------------------------- total drift: -0.000310 -0.000037 -0.000993 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0957190541 eV energy without entropy= -454.0945801585 energy(sigma->0) = -454.09533942 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.835 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 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 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 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.273 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 7.838 42 0.366 0.273 7.198 7.837 43 0.366 0.275 7.198 7.839 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.202 7.841 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 0.372 0.215 7.216 7.802 50 0.375 0.214 7.204 7.793 51 0.367 0.212 7.210 7.790 52 0.375 0.215 7.202 7.793 53 0.361 0.215 7.204 7.781 54 0.374 0.212 7.206 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.207 7.801 61 0.376 0.215 7.202 7.793 62 0.382 0.228 7.210 7.819 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.203 7.794 65 1.025 0.586 0.310 1.921 66 0.996 0.506 0.234 1.736 67 1.142 0.637 0.343 2.123 68 1.176 0.625 0.351 2.151 69 0.153 0.621 0.000 0.774 70 0.148 0.638 0.000 0.786 71 0.152 0.628 0.000 0.780 72 0.154 0.625 0.000 0.779 73 0.525 0.672 0.093 1.290 -------------------------------------------------- tot 29.16 21.15 462.17 512.48 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): 5823.765 User time (sec): 4603.988 System time (sec): 1219.778 Elapsed time (sec): 5827.810 Maximum memory used (kb): 220080. Average memory used (kb): N/A Minor page faults: 142594 Major page faults: 0 Voluntary context switches: 3659