vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 03:03:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.77 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 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- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.20 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.553 0.388 0.334- 71 1.09 69 1.45 73 1.87 66 1.94 66 0.464 0.567 0.304- 69 0.98 65 1.94 62 2.20 67 0.245 0.510 0.331- 70 0.98 68 1.55 68 0.101 0.645 0.330- 70 0.97 67 1.55 69 0.432 0.523 0.326- 66 0.98 65 1.45 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.342 0.368- 65 1.09 72 0.349 0.457 0.398- 73 0.467 0.477 0.389- 65 1.87 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660869570 0.662960880 0.000627510 0.411076350 0.913019160 0.000551520 0.410994400 0.663080830 0.000583620 0.160839560 0.913045370 0.000871810 0.910860660 0.412889830 0.000676570 0.911149160 0.162717530 0.001043170 0.661066400 0.412869570 0.000698890 0.160999940 0.163033090 0.000672900 0.910940420 0.912992590 0.001068070 0.910669260 0.663137720 0.000551570 0.660845920 0.912959720 0.000803710 0.160898350 0.663050060 0.000508410 0.661052540 0.162744760 0.000884120 0.411150680 0.412816910 0.000629820 0.411086000 0.162768390 0.000808750 0.160981300 0.412858490 0.000465200 0.744457070 0.745795700 0.079715050 0.744709950 0.495489900 0.079677740 0.494470310 0.746131600 0.079567020 0.994528020 0.495763200 0.079385680 0.494568400 0.995794280 0.079928870 0.244698220 0.245911020 0.079705040 0.244523950 0.996277380 0.079603820 0.994964990 0.245563610 0.079877420 0.494516980 0.495784710 0.079505680 0.244372290 0.745785930 0.079612910 0.244460370 0.495684990 0.079313140 0.994636770 0.745597370 0.079731770 0.744872160 0.245397520 0.079879210 0.744486240 0.995715710 0.080047610 0.494598450 0.245667430 0.079801440 0.994939180 0.995107340 0.080330290 0.328327880 0.328218570 0.157184760 0.077813920 0.578330640 0.156735320 0.077806100 0.328291470 0.157317810 0.827901760 0.578123820 0.157154010 0.578150970 0.078754250 0.157783200 0.578033790 0.828673370 0.157561100 0.327856870 0.078915120 0.157602180 0.827731080 0.829170970 0.157500380 0.578561540 0.578326300 0.157051550 0.579006730 0.328217030 0.157229210 0.327977800 0.578560000 0.156787830 0.828560220 0.327825800 0.157549940 0.327386420 0.830027030 0.156954780 0.077910260 0.078548940 0.157760140 0.078434410 0.827870420 0.158022330 0.828331210 0.078351550 0.157935390 0.412529560 0.409865600 0.235255880 0.411758990 0.160725350 0.236835370 0.160634250 0.409882170 0.235280340 0.661767090 0.161216720 0.237021550 0.161355640 0.660815490 0.235900100 0.910889480 0.911694190 0.237134280 0.909290290 0.662161410 0.235444060 0.661008620 0.911858750 0.236913820 0.161270480 0.160803260 0.236821410 0.910772100 0.411299500 0.236583610 0.911304210 0.161337340 0.237058870 0.662103790 0.411158040 0.236610690 0.411319770 0.911947900 0.236664730 0.412088710 0.662979140 0.235079860 0.161542620 0.911844930 0.236840650 0.661362700 0.661656730 0.236593290 0.552579870 0.387708200 0.334452890 0.463632690 0.566949800 0.303804960 0.244988770 0.509945980 0.330515000 0.100525330 0.645126980 0.330372510 0.432005510 0.523104660 0.326387030 0.151093820 0.551674630 0.317537760 0.596016440 0.342217280 0.367727370 0.348693780 0.457087670 0.398225490 0.466554800 0.476639810 0.389461630 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 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) 0.66086957 0.66296088 0.00062751 0.41107635 0.91301916 0.00055152 0.41099440 0.66308083 0.00058362 0.16083956 0.91304537 0.00087181 0.91086066 0.41288983 0.00067657 0.91114916 0.16271753 0.00104317 0.66106640 0.41286957 0.00069889 0.16099994 0.16303309 0.00067290 0.91094042 0.91299259 0.00106807 0.91066926 0.66313772 0.00055157 0.66084592 0.91295972 0.00080371 0.16089835 0.66305006 0.00050841 0.66105254 0.16274476 0.00088412 0.41115068 0.41281691 0.00062982 0.41108600 0.16276839 0.00080875 0.16098130 0.41285849 0.00046520 0.74445707 0.74579570 0.07971505 0.74470995 0.49548990 0.07967774 0.49447031 0.74613160 0.07956702 0.99452802 0.49576320 0.07938568 0.49456840 0.99579428 0.07992887 0.24469822 0.24591102 0.07970504 0.24452395 0.99627738 0.07960382 0.99496499 0.24556361 0.07987742 0.49451698 0.49578471 0.07950568 0.24437229 0.74578593 0.07961291 0.24446037 0.49568499 0.07931314 0.99463677 0.74559737 0.07973177 0.74487216 0.24539752 0.07987921 0.74448624 0.99571571 0.08004761 0.49459845 0.24566743 0.07980144 0.99493918 0.99510734 0.08033029 0.32832788 0.32821857 0.15718476 0.07781392 0.57833064 0.15673532 0.07780610 0.32829147 0.15731781 0.82790176 0.57812382 0.15715401 0.57815097 0.07875425 0.15778320 0.57803379 0.82867337 0.15756110 0.32785687 0.07891512 0.15760218 0.82773108 0.82917097 0.15750038 0.57856154 0.57832630 0.15705155 0.57900673 0.32821703 0.15722921 0.32797780 0.57856000 0.15678783 0.82856022 0.32782580 0.15754994 0.32738642 0.83002703 0.15695478 0.07791026 0.07854894 0.15776014 0.07843441 0.82787042 0.15802233 0.82833121 0.07835155 0.15793539 0.41252956 0.40986560 0.23525588 0.41175899 0.16072535 0.23683537 0.16063425 0.40988217 0.23528034 0.66176709 0.16121672 0.23702155 0.16135564 0.66081549 0.23590010 0.91088948 0.91169419 0.23713428 0.90929029 0.66216141 0.23544406 0.66100862 0.91185875 0.23691382 0.16127048 0.16080326 0.23682141 0.91077210 0.41129950 0.23658361 0.91130421 0.16133734 0.23705887 0.66210379 0.41115804 0.23661069 0.41131977 0.91194790 0.23666473 0.41208871 0.66297914 0.23507986 0.16154262 0.91184493 0.23684065 0.66136270 0.66165673 0.23659329 0.55257987 0.38770820 0.33445289 0.46363269 0.56694980 0.30380496 0.24498877 0.50994598 0.33051500 0.10052533 0.64512698 0.33037251 0.43200551 0.52310466 0.32638703 0.15109382 0.55167463 0.31753776 0.59601644 0.34221728 0.36772737 0.34869378 0.45708767 0.39822549 0.46655480 0.47663981 0.38946163 position of ions in cartesian coordinates (Angst): 11.00208400 6.36544297 0.01823068 9.61883717 8.76638663 0.01602299 8.23240819 6.36659467 0.01695557 6.84463247 8.76663828 0.02532818 12.38745381 3.96437670 0.01965599 11.00383497 1.56233827 0.03030660 9.61789779 3.96418217 0.02030444 2.68875569 1.56536813 0.01954937 15.16063229 8.76613151 0.03103001 13.77256822 6.36714090 0.01602444 12.38767764 8.76581591 0.02334971 5.45944799 6.36629923 0.01477054 8.23118998 1.56259972 0.02568582 6.84681555 3.96367655 0.01829779 5.45996721 1.56282661 0.02349614 4.07344342 3.96407579 0.01351518 12.38800077 7.16078450 2.31591449 11.00324697 4.75746427 2.31483054 9.61828488 7.16400966 2.31161386 13.77446968 4.76008837 2.30634550 11.00336475 9.56115495 2.32212648 4.07613965 2.36112359 2.31562367 8.23382525 9.56579345 2.31268299 12.39234563 2.35778792 2.32063173 8.23101707 4.76029490 2.30983179 6.84355721 7.16069069 2.31294708 5.45811192 4.75933743 2.30423803 15.16061838 7.15888023 2.31640025 9.61867100 2.35619320 2.32068373 13.77374303 9.56040055 2.32557616 6.84540791 2.35878475 2.31842433 16.54711699 9.55455927 2.33378870 5.45960095 3.15140252 4.56659644 4.06866152 5.55286264 4.55353912 2.68249542 3.15210247 4.57046186 12.38366308 5.55087686 4.56570307 6.84647153 0.75616179 4.58398256 11.00231084 7.95653746 4.57753002 4.07237792 0.75770639 4.57872349 13.77343787 7.96131518 4.57576596 9.62037571 5.55282097 4.56272636 8.23884348 3.15138773 4.56788782 6.84347462 5.55506485 4.55506466 11.00344903 3.14763133 4.57720580 8.23091273 7.96953468 4.55991496 1.29921523 0.75419050 4.58331261 5.45885190 7.94882791 4.59092986 9.61796222 0.75229525 4.58840405 6.84574262 3.93533944 6.83475079 5.45610309 1.54321029 6.88063879 4.05309663 3.93549854 6.83546142 8.23064151 1.54792819 6.88604777 5.45213070 6.34484393 6.85346694 15.15286991 8.75366488 6.88932284 13.75186759 6.35776683 6.84021788 12.38337831 8.75524491 6.88291795 2.67939419 1.54395834 6.88023322 12.37765604 3.94910709 6.87332455 10.99790298 1.54908633 6.88713200 9.61991145 3.94774885 6.87411129 9.61559747 8.75610088 6.87568128 8.24397698 6.36561829 6.82963699 6.84577265 8.75511221 6.88079218 11.00032180 6.35292112 6.87360578 8.27563783 3.72259436 9.71666322 8.28310612 5.44358910 8.82626692 5.54302531 4.89626485 9.60225801 4.69074274 6.19421013 9.59811833 7.68940547 5.02260839 9.48233053 4.73334213 5.29692400 9.22523789 8.50503809 3.28581164 10.68336712 6.39977492 4.38874386 11.56941108 7.81487442 4.57647445 11.31479980 -------------------------------------------------------------------------------------------------------- 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 4615 (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) : 0.4228095E+04 (-0.2538616E+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] -14389.437392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847108 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -404293.58445330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96883797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00179117 eigenvalues EBANDS = 2474.63989672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.09535505 eV energy without entropy = 4228.09714622 energy(sigma->0) = 4228.09595211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4330164E+04 (-0.3926314E+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] -14389.437392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847108 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -404293.58445330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96883797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00275282 eigenvalues EBANDS = -1855.52884201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.06883968 eV energy without entropy = -102.07159251 energy(sigma->0) = -102.06975729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3236225E+03 (-0.3029207E+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] -14389.437392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847108 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -404293.58445330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96883797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00735331 eigenvalues EBANDS = -2179.15594542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.69134260 eV energy without entropy = -425.69869591 energy(sigma->0) = -425.69379370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8518590E+01 (-0.8410152E+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] -14389.437392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847108 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -404293.58445330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96883797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00819074 eigenvalues EBANDS = -2187.67537281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.20993256 eV energy without entropy = -434.21812331 energy(sigma->0) = -434.21266281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2938859E+00 (-0.2930909E+00) number of electron 674.0000010 magnetization 69.7929098 augmentation part 188.6674892 magnetization 54.5410442 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14389.437392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98838E+01 rms(broyden)= 0.98834E+01 rms(prec ) = 0.99529E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847108 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -404293.58445330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96883797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00805543 eigenvalues EBANDS = -2187.96912338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.50381844 eV energy without entropy = -434.51187387 energy(sigma->0) = -434.50650358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.5646550E+02 (-0.1146988E+02) number of electron 674.0000010 magnetization 66.6088565 augmentation part 198.5540142 magnetization 48.0342560 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.160033 electrons x Angstroem Tr[quadrupol] -14380.305411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction 1.375916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68002E+01 rms(broyden)= 0.68000E+01 rms(prec ) = 0.70304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 1.0466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02748098 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403564.90447509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.08765883 PAW double counting = 52010.65030172 -50301.89833631 entropy T*S EENTRO = 0.00162882 eigenvalues EBANDS = -2779.56504699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.03831798 eV energy without entropy = -378.03994680 energy(sigma->0) = -378.03886092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) :-0.1619396E+03 (-0.1919867E+02) number of electron 674.0000010 magnetization 63.9864485 augmentation part 192.7399811 magnetization 50.2638126 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.764925 electrons x Angstroem Tr[quadrupol] -14400.652871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.223648 eV added-field ion interaction -48.520434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97085E+01 rms(broyden)= 0.97082E+01 rms(prec ) = 0.11514E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 1.3723 0.3195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.90823277 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -404343.26678745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.70687589 PAW double counting = 56889.11684404 -55224.54262749 entropy T*S EENTRO = 0.00429349 eigenvalues EBANDS = -2055.46721413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -539.97791282 eV energy without entropy = -539.98220630 energy(sigma->0) = -539.97934398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) : 0.5850731E+02 (-0.9394995E+01) number of electron 674.0000010 magnetization 62.5441830 augmentation part 198.6532640 magnetization 48.6776208 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.842300 electrons x Angstroem Tr[quadrupol] -14396.609375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.236340 eV added-field ion interaction 83.799554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77970E+01 rms(broyden)= 0.77962E+01 rms(prec ) = 0.98497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7590 1.6095 0.4561 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.21552838 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403869.07816446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.90515166 PAW double counting = 59794.28721127 -58163.00672684 entropy T*S EENTRO = -0.01546772 eigenvalues EBANDS = -2573.34060538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -481.47060303 eV energy without entropy = -481.45513531 energy(sigma->0) = -481.46544712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.6184996E+02 (-0.4184648E+01) number of electron 674.0000010 magnetization 60.3258685 augmentation part 201.1977058 magnetization 50.5148320 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.670874 electrons x Angstroem Tr[quadrupol] -14384.045668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.081674 eV added-field ion interaction -54.247634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56703E+01 rms(broyden)= 0.56696E+01 rms(prec ) = 0.78601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7835 1.9543 0.7351 0.3133 0.1315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.32300616 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403644.14989142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.61363313 PAW double counting = 60843.69468879 -59224.00649173 entropy T*S EENTRO = 0.01668627 eigenvalues EBANDS = -2587.67474840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.62064714 eV energy without entropy = -419.63733341 energy(sigma->0) = -419.62620923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10482 total energy-change (2. order) : 0.1246784E+02 (-0.4713604E+01) number of electron 674.0000010 magnetization 58.0383149 augmentation part 200.5562969 magnetization 41.2975920 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.223681 electrons x Angstroem Tr[quadrupol] -14398.681037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043806 eV added-field ion interaction 39.728772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49687E+01 rms(broyden)= 0.49684E+01 rms(prec ) = 0.61398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7543 2.2162 0.8200 0.3606 0.2632 0.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.33728022 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403918.66394337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.59326629 PAW double counting = 61658.36308644 -60043.97596540 entropy T*S EENTRO = 0.00574860 eigenvalues EBANDS = -2389.37475196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.15280912 eV energy without entropy = -407.15855772 energy(sigma->0) = -407.15472532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9609 total energy-change (2. order) : 0.2626249E+02 (-0.8356866E+00) number of electron 674.0000010 magnetization 57.1081824 augmentation part 200.6755149 magnetization 42.3339839 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.149800 electrons x Angstroem Tr[quadrupol] -14397.838107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000656 eV added-field ion interaction 2.181823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32533E+01 rms(broyden)= 0.32533E+01 rms(prec ) = 0.37735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7055 1.9217 0.8181 0.8181 0.2799 0.2799 0.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83348133 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403982.39932913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.88869611 PAW double counting = 62271.26128282 -60660.71450919 entropy T*S EENTRO = 0.01261742 eigenvalues EBANDS = -2260.33502682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89031740 eV energy without entropy = -380.90293482 energy(sigma->0) = -380.89452320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.5576705E+01 (-0.6068507E+00) number of electron 674.0000010 magnetization 56.0144207 augmentation part 200.9655663 magnetization 40.5483390 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.218456 electrons x Angstroem Tr[quadrupol] -14394.949416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001396 eV added-field ion interaction -0.728930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24846E+01 rms(broyden)= 0.24846E+01 rms(prec ) = 0.31018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6675 1.8289 0.9056 0.9056 0.3794 0.2695 0.2695 0.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92198891 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403918.35609496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.59673841 PAW double counting = 61646.23639518 -60026.73375765 entropy T*S EENTRO = -0.00435499 eigenvalues EBANDS = -2326.53699690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.31361194 eV energy without entropy = -375.30925695 energy(sigma->0) = -375.31216028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.1443039E+01 (-0.3234989E+00) number of electron 674.0000010 magnetization 54.7227483 augmentation part 200.8269406 magnetization 38.5891691 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.031488 electrons x Angstroem Tr[quadrupol] -14393.533508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.176779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15189E+01 rms(broyden)= 0.15188E+01 rms(prec ) = 0.16766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 1.9238 0.9116 0.9116 0.5903 0.2718 0.2718 0.1144 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82906473 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403896.88665313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.71292964 PAW double counting = 61548.78545387 -59926.90753648 entropy T*S EENTRO = -0.00245169 eigenvalues EBANDS = -2347.96385011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.87057312 eV energy without entropy = -373.86812143 energy(sigma->0) = -373.86975589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) :-0.2028546E+01 (-0.1466939E+00) number of electron 674.0000010 magnetization 53.4123303 augmentation part 200.8160309 magnetization 37.3682592 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.272942 electrons x Angstroem Tr[quadrupol] -14393.382389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002179 eV added-field ion interaction -1.532326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12530E+01 rms(broyden)= 0.12529E+01 rms(prec ) = 0.13807E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6121 1.9565 0.9105 0.9105 0.5269 0.3045 0.3045 0.1144 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11780975 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403897.03839820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.41731642 PAW double counting = 61706.52977928 -60085.88302657 entropy T*S EENTRO = -0.01677209 eigenvalues EBANDS = -2344.58829824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89911960 eV energy without entropy = -375.88234751 energy(sigma->0) = -375.89352890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) :-0.4547114E+01 (-0.9703264E-01) number of electron 674.0000010 magnetization 50.9572224 augmentation part 200.7800969 magnetization 34.7261852 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.322351 electrons x Angstroem Tr[quadrupol] -14393.847921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003040 eV added-field ion interaction -1.809715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11570E+01 rms(broyden)= 0.11569E+01 rms(prec ) = 0.13151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6698 2.0146 1.0032 1.0032 0.6602 0.6602 0.4896 0.2743 0.2743 0.1144 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83955975 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403910.47996507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.15341597 PAW double counting = 61777.19217940 -60157.11194201 entropy T*S EENTRO = -0.00248497 eigenvalues EBANDS = -2331.59946686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.44623373 eV energy without entropy = -380.44374875 energy(sigma->0) = -380.44540540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) :-0.5796680E+01 (-0.2473552E+00) number of electron 674.0000010 magnetization 47.7820716 augmentation part 200.5705357 magnetization 32.2833263 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.187238 electrons x Angstroem Tr[quadrupol] -14394.916278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001026 eV added-field ion interaction -0.492528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11236E+01 rms(broyden)= 0.11236E+01 rms(prec ) = 0.11882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7358 2.2105 1.3565 1.3565 0.9402 0.5631 0.5631 0.1144 0.2773 0.2773 0.2049 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15876103 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403945.59502597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.50764719 PAW double counting = 61835.14900799 -60215.41882674 entropy T*S EENTRO = -0.00109828 eigenvalues EBANDS = -2299.60584915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.24291387 eV energy without entropy = -386.24181559 energy(sigma->0) = -386.24254778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) :-0.5100580E+01 (-0.1883471E+00) number of electron 674.0000010 magnetization 46.0770845 augmentation part 200.3805592 magnetization 31.1505094 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.094677 electrons x Angstroem Tr[quadrupol] -14395.628442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction -0.814004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95748E+00 rms(broyden)= 0.95746E+00 rms(prec ) = 0.10195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7273 2.2806 1.4068 1.4068 1.0116 0.5119 0.5119 0.4972 0.1144 0.2743 0.2743 0.2009 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83804879 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403977.67979406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.41244357 PAW double counting = 61866.71528742 -60247.06448929 entropy T*S EENTRO = -0.00395925 eigenvalues EBANDS = -2269.12350083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.34349359 eV energy without entropy = -391.33953434 energy(sigma->0) = -391.34217384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) :-0.1374298E+01 (-0.5055962E-01) number of electron 674.0000010 magnetization 43.8587372 augmentation part 200.3135758 magnetization 29.2670330 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.149232 electrons x Angstroem Tr[quadrupol] -14395.513692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -1.728300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82375E+00 rms(broyden)= 0.82375E+00 rms(prec ) = 0.87406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.2420 1.5169 1.1948 1.1948 0.6449 0.6449 0.5594 0.1144 0.2746 0.2746 0.3108 0.2224 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92336290 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403979.86467567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.90821859 PAW double counting = 61794.61575667 -60174.01910925 entropy T*S EENTRO = -0.00064219 eigenvalues EBANDS = -2267.84317317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.71779207 eV energy without entropy = -392.71714988 energy(sigma->0) = -392.71757801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11146 total energy-change (2. order) :-0.2989753E+01 (-0.7613899E-01) number of electron 674.0000010 magnetization 42.2492085 augmentation part 200.2546999 magnetization 28.3501802 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.191547 electrons x Angstroem Tr[quadrupol] -14395.450935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001073 eV added-field ion interaction -1.075366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69278E+00 rms(broyden)= 0.69277E+00 rms(prec ) = 0.77348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 2.0964 2.0964 1.0417 1.0417 0.7345 0.7345 0.4635 0.4635 0.1144 0.2772 0.2772 0.2462 0.2016 0.2248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57587498 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403978.91876089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.13860258 PAW double counting = 61652.55437786 -60030.12524707 entropy T*S EENTRO = -0.00011227 eigenvalues EBANDS = -2272.49475058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.70754534 eV energy without entropy = -395.70743306 energy(sigma->0) = -395.70750791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.2275386E+01 (-0.3662129E-01) number of electron 674.0000010 magnetization 41.7786870 augmentation part 200.2205675 magnetization 28.4529429 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.214586 electrons x Angstroem Tr[quadrupol] -14395.260294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction -7.607118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62039E+00 rms(broyden)= 0.62038E+00 rms(prec ) = 0.68773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.1045 2.1045 1.0311 1.0311 0.7634 0.7634 0.4522 0.4522 0.1144 0.2818 0.2818 0.2423 0.2423 0.2055 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04384983 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403980.91339762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.48274338 PAW double counting = 61580.63669476 -59957.23470028 entropy T*S EENTRO = -0.00986395 eigenvalues EBANDS = -2265.55072717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.98293098 eV energy without entropy = -397.97306703 energy(sigma->0) = -397.97964299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.6289100E+00 (-0.5586089E-02) number of electron 674.0000010 magnetization 39.2171442 augmentation part 200.2099674 magnetization 26.1068578 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.220697 electrons x Angstroem Tr[quadrupol] -14395.203934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001425 eV added-field ion interaction -11.116143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60067E+00 rms(broyden)= 0.60067E+00 rms(prec ) = 0.65850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7419 2.2224 2.2224 1.0803 1.0803 0.9678 0.9678 0.5516 0.5516 0.5608 0.1144 0.3397 0.2755 0.2755 0.2432 0.2017 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.53474709 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403981.87985141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.94758499 PAW double counting = 61574.16625699 -59950.66282298 entropy T*S EENTRO = -0.01352338 eigenvalues EBANDS = -2261.26670229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.61184093 eV energy without entropy = -398.59831755 energy(sigma->0) = -398.60733314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12331 total energy-change (2. order) :-0.2045503E+01 (-0.5013259E-01) number of electron 674.0000010 magnetization 34.7785988 augmentation part 200.1914569 magnetization 22.8040121 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.204239 electrons x Angstroem Tr[quadrupol] -14395.587763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction -11.505894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56651E+00 rms(broyden)= 0.56650E+00 rms(prec ) = 0.59932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7981 3.0593 2.1305 1.3724 1.3724 0.8934 0.8934 0.6618 0.5917 0.5917 0.4010 0.1144 0.2762 0.2762 0.2793 0.2407 0.2012 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.14520057 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403988.06513131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.43040017 PAW double counting = 61561.87109782 -59938.24197552 entropy T*S EENTRO = -0.02261335 eigenvalues EBANDS = -2255.33679261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.65734417 eV energy without entropy = -400.63473081 energy(sigma->0) = -400.64980638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13695 total energy-change (2. order) :-0.3249884E+01 (-0.1198411E+00) number of electron 674.0000010 magnetization 29.3735496 augmentation part 200.1451862 magnetization 19.1026226 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.207664 electrons x Angstroem Tr[quadrupol] -14396.090278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction -11.079259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53502E+00 rms(broyden)= 0.53501E+00 rms(prec ) = 0.57610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 4.3322 2.1299 1.4788 1.4788 0.8598 0.8598 0.7371 0.6241 0.6241 0.4813 0.1144 0.2757 0.2757 0.3215 0.2700 0.2353 0.2018 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.57179400 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403993.85652780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.00336594 PAW double counting = 61513.52540494 -59889.52277737 entropy T*S EENTRO = -0.01631145 eigenvalues EBANDS = -2251.17464672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.90722840 eV energy without entropy = -403.89091694 energy(sigma->0) = -403.90179125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14178 total energy-change (2. order) :-0.3694847E+01 (-0.1485464E+00) number of electron 674.0000010 magnetization 24.4130551 augmentation part 200.0099736 magnetization 16.1024970 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.243797 electrons x Angstroem Tr[quadrupol] -14396.477695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001739 eV added-field ion interaction -12.279622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56860E+00 rms(broyden)= 0.56859E+00 rms(prec ) = 0.63919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 6.1771 2.1080 1.5663 1.5663 0.8896 0.8896 0.7005 0.6264 0.6264 0.4952 0.4952 0.1144 0.2760 0.2760 0.3163 0.2442 0.2159 0.2013 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.37095347 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403994.57119719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.13037182 PAW double counting = 61432.45697065 -59807.90606291 entropy T*S EENTRO = -0.02008113 eigenvalues EBANDS = -2250.62550006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.60207529 eV energy without entropy = -407.58199417 energy(sigma->0) = -407.59538158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13716 total energy-change (2. order) :-0.2235075E+01 (-0.9672902E-01) number of electron 674.0000010 magnetization 22.1388096 augmentation part 199.9549229 magnetization 15.9832372 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.267012 electrons x Angstroem Tr[quadrupol] -14396.830779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002086 eV added-field ion interaction -11.058956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57643E+00 rms(broyden)= 0.57642E+00 rms(prec ) = 0.63843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 6.7766 2.0978 1.6011 1.6011 0.9176 0.9176 0.6255 0.6255 0.6374 0.5232 0.5232 0.3265 0.2762 0.2762 0.1144 0.2475 0.2213 0.2014 0.2066 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.59127295 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403988.30250835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20407851 PAW double counting = 61373.61298169 -59749.00007588 entropy T*S EENTRO = -0.02722884 eigenvalues EBANDS = -2258.47814039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83715024 eV energy without entropy = -409.80992140 energy(sigma->0) = -409.82807396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.9910452E+00 (-0.1716579E-01) number of electron 674.0000010 magnetization 23.3305041 augmentation part 199.9457972 magnetization 18.3472313 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.279607 electrons x Angstroem Tr[quadrupol] -14396.982227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002287 eV added-field ion interaction -9.912132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56882E+00 rms(broyden)= 0.56882E+00 rms(prec ) = 0.62327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 6.6755 2.1119 1.5444 1.5444 0.5098 0.8811 0.8811 0.7115 0.6226 0.6226 0.5770 0.5770 0.1144 0.3273 0.2760 0.2760 0.2558 0.2344 0.2113 0.2016 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.73789595 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403982.24152771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20082458 PAW double counting = 61357.33073505 -59732.93940178 entropy T*S EENTRO = -0.02609833 eigenvalues EBANDS = -2265.45309330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82819547 eV energy without entropy = -410.80209714 energy(sigma->0) = -410.81949603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.3975730E-01 (-0.4009596E-02) number of electron 674.0000010 magnetization 26.0835255 augmentation part 199.9548693 magnetization 20.3200234 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.263952 electrons x Angstroem Tr[quadrupol] -14396.995299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002038 eV added-field ion interaction -9.357156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53452E+00 rms(broyden)= 0.53452E+00 rms(prec ) = 0.58089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9504 6.6267 1.7472 2.1037 1.4927 1.4927 0.8630 0.8630 0.7701 0.6294 0.6294 0.6303 0.6303 0.1144 0.3655 0.2759 0.2759 0.3135 0.2545 0.2368 0.2114 0.2017 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.29312045 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403986.90931576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20866239 PAW double counting = 61358.11938374 -59733.47567499 entropy T*S EENTRO = -0.02853003 eigenvalues EBANDS = -2261.63806863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86795277 eV energy without entropy = -410.83942273 energy(sigma->0) = -410.85844276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) : 0.3975868E+00 (-0.1134587E-01) number of electron 674.0000010 magnetization 28.0664935 augmentation part 199.9523099 magnetization 20.6688614 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.242069 electrons x Angstroem Tr[quadrupol] -14396.998447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001714 eV added-field ion interaction -9.303638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50902E+00 rms(broyden)= 0.50902E+00 rms(prec ) = 0.54674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 6.5639 2.8531 2.1063 1.4744 1.4744 0.8706 0.8706 0.6432 0.6432 0.7155 0.6785 0.6785 0.4125 0.1144 0.3300 0.2759 0.2759 0.2704 0.2475 0.2017 0.2105 0.2286 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.34696202 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403995.07672269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79517156 PAW double counting = 61374.91589346 -59750.08561093 entropy T*S EENTRO = -0.01875646 eigenvalues EBANDS = -2253.90977299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47036597 eV energy without entropy = -410.45160951 energy(sigma->0) = -410.46411381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10573 total energy-change (2. order) : 0.8715420E-01 (-0.4306724E-02) number of electron 674.0000010 magnetization 31.7867844 augmentation part 199.9465412 magnetization 23.4840304 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.237932 electrons x Angstroem Tr[quadrupol] -14396.981360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001656 eV added-field ion interaction -9.854522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50695E+00 rms(broyden)= 0.50695E+00 rms(prec ) = 0.54149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 6.3763 4.4835 2.1262 1.4536 1.4536 0.9034 0.9034 0.6755 0.6755 0.6950 0.6950 0.6577 0.4746 0.1144 0.3621 0.2759 0.2759 0.3027 0.2518 0.2338 0.2112 0.2016 0.1781 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79613691 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403998.70320236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03641379 PAW double counting = 61391.84252435 -59767.05921639 entropy T*S EENTRO = -0.01010105 eigenvalues EBANDS = -2249.84823709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38321177 eV energy without entropy = -410.37311072 energy(sigma->0) = -410.37984476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11073 total energy-change (2. order) : 0.2581970E+00 (-0.7211345E-02) number of electron 674.0000010 magnetization 25.6855777 augmentation part 199.9293062 magnetization 16.2383634 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.229274 electrons x Angstroem Tr[quadrupol] -14397.035499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001538 eV added-field ion interaction -9.495942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58843E+00 rms(broyden)= 0.58842E+00 rms(prec ) = 0.61090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 7.2292 2.0938 1.5626 1.5626 1.4679 1.4679 0.9181 0.9181 0.8071 0.8071 0.6452 0.6452 0.6423 0.5245 0.1144 0.3635 0.2759 0.2759 0.3059 0.2532 0.2355 0.2113 0.2017 0.1798 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.15483478 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -404004.52266645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59707543 PAW double counting = 61422.66511253 -59798.00877619 entropy T*S EENTRO = -0.01011492 eigenvalues EBANDS = -2244.56295003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12501479 eV energy without entropy = -410.11489987 energy(sigma->0) = -410.12164315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12457 total energy-change (2. order) :-0.8163322E+00 (-0.2153331E-01) number of electron 674.0000010 magnetization 15.6260921 augmentation part 199.9454274 magnetization 8.2514524 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.224006 electrons x Angstroem Tr[quadrupol] -14396.924203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001468 eV added-field ion interaction -7.941055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52020E+00 rms(broyden)= 0.52019E+00 rms(prec ) = 0.54901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 10.1586 2.0854 2.0854 2.0921 1.4862 1.4862 1.0465 1.0465 0.8581 0.8581 0.6407 0.6407 0.5921 0.5921 0.3921 0.1144 0.2759 0.2759 0.3225 0.2894 0.2523 0.2357 0.2113 0.2017 0.1793 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.70979168 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403986.90403514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.46950014 PAW double counting = 61372.94294622 -59748.37593330 entropy T*S EENTRO = -0.01901515 eigenvalues EBANDS = -2263.32707155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94134703 eV energy without entropy = -410.92233188 energy(sigma->0) = -410.93500865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14820 total energy-change (2. order) :-0.5905052E+00 (-0.8145088E-01) number of electron 674.0000010 magnetization 6.6164443 augmentation part 199.9655798 magnetization 3.9308032 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.213117 electrons x Angstroem Tr[quadrupol] -14396.404232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001329 eV added-field ion interaction -5.647465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58416E+00 rms(broyden)= 0.58413E+00 rms(prec ) = 0.59482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 15.3296 2.2231 2.2231 2.1360 1.4772 1.4772 1.1158 1.1158 0.8165 0.8165 0.6473 0.6473 0.5976 0.5976 0.4939 0.1144 0.3533 0.2759 0.2759 0.3111 0.2723 0.2537 0.2347 0.2112 0.2017 0.1792 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.00352074 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403941.89429893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50949034 PAW double counting = 61297.13620120 -59673.36172729 entropy T*S EENTRO = -0.00851750 eigenvalues EBANDS = -2309.47899085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53185223 eV energy without entropy = -411.52333473 energy(sigma->0) = -411.52901306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13955 total energy-change (2. order) :-0.1330757E+01 (-0.3381908E-01) number of electron 674.0000010 magnetization 4.9476293 augmentation part 200.0287016 magnetization 3.9372671 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.193540 electrons x Angstroem Tr[quadrupol] -14395.905677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001096 eV added-field ion interaction -3.396351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33655E+00 rms(broyden)= 0.33654E+00 rms(prec ) = 0.34886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 15.9289 2.2049 2.2049 2.1294 1.4894 1.4894 1.1260 1.1260 0.7566 0.7566 0.6650 0.6650 0.6067 0.6067 0.5131 0.1144 0.3430 0.2759 0.2759 0.3084 0.2914 0.2569 0.2329 0.2100 0.2015 0.2029 0.1836 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25486806 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403905.86811620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93374684 PAW double counting = 61230.79182244 -59607.35767979 entropy T*S EENTRO = 0.01208203 eigenvalues EBANDS = -2347.19180243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86260899 eV energy without entropy = -412.87469102 energy(sigma->0) = -412.86663633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.5618461E+00 (-0.2410378E-02) number of electron 674.0000010 magnetization 5.3776257 augmentation part 200.0466836 magnetization 4.6706066 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.192915 electrons x Angstroem Tr[quadrupol] -14395.634862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction -3.960973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27607E+00 rms(broyden)= 0.27607E+00 rms(prec ) = 0.28745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 15.8493 2.2159 2.2159 2.0869 1.5166 1.5166 1.1396 1.1396 0.6948 0.6948 0.6906 0.6906 0.5758 0.5758 0.4610 0.4610 0.4760 0.1144 0.2759 0.2759 0.3403 0.3033 0.2549 0.2549 0.2344 0.2113 0.2017 0.1851 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69025281 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403895.27489549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29097437 PAW double counting = 61233.98636027 -59610.73816368 entropy T*S EENTRO = 0.00443859 eigenvalues EBANDS = -2356.94589204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42445509 eV energy without entropy = -413.42889368 energy(sigma->0) = -413.42593462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) :-0.9578085E-01 (-0.9076062E-03) number of electron 674.0000010 magnetization 6.0092438 augmentation part 200.0553043 magnetization 5.2588446 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.192290 electrons x Angstroem Tr[quadrupol] -14395.500759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001082 eV added-field ion interaction -4.521842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25921E+00 rms(broyden)= 0.25921E+00 rms(prec ) = 0.27085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 17.3984 2.3725 2.3725 1.7243 1.7243 1.7412 1.2155 1.2155 0.9265 0.9265 0.7076 0.7076 0.6292 0.6292 0.6165 0.6165 0.4446 0.1144 0.3536 0.2759 0.2759 0.3102 0.2690 0.2525 0.2351 0.2113 0.2017 0.1853 0.1796 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.12939101 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403891.36060936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14691750 PAW double counting = 61260.95024629 -59637.96358077 entropy T*S EENTRO = 0.00562577 eigenvalues EBANDS = -2359.99069643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52023594 eV energy without entropy = -413.52586170 energy(sigma->0) = -413.52211119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.4196438E+00 (-0.3198046E-02) number of electron 674.0000010 magnetization 2.8682515 augmentation part 200.1033054 magnetization 2.0841517 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.168896 electrons x Angstroem Tr[quadrupol] -14395.028609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000835 eV added-field ion interaction -2.963879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22232E+00 rms(broyden)= 0.22232E+00 rms(prec ) = 0.22890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 20.3367 2.1741 2.1741 2.0510 2.0510 1.4416 1.3212 1.3212 0.9527 0.9527 0.6882 0.6882 0.6425 0.6425 0.6275 0.6275 0.5441 0.1144 0.3709 0.2759 0.2759 0.3338 0.3063 0.2596 0.2490 0.2353 0.2113 0.2017 0.1850 0.1793 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68760076 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403870.90133901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48605317 PAW double counting = 61347.84203300 -59725.93738610 entropy T*S EENTRO = 0.00799401 eigenvalues EBANDS = -2380.68730568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93987978 eV energy without entropy = -413.94787379 energy(sigma->0) = -413.94254445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12184 total energy-change (2. order) :-0.5227626E+00 (-0.4577957E-02) number of electron 674.0000010 magnetization 1.0391629 augmentation part 200.1635227 magnetization 0.8048213 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.143139 electrons x Angstroem Tr[quadrupol] -14394.443308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000599 eV added-field ion interaction -1.230672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11037E+00 rms(broyden)= 0.11036E+00 rms(prec ) = 0.11586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 21.5104 2.2683 2.2683 1.9793 1.9793 1.4351 1.4351 1.4113 1.0399 1.0399 0.7775 0.7775 0.6383 0.6383 0.6478 0.6285 0.6285 0.4199 0.1144 0.3666 0.2759 0.2759 0.3115 0.2983 0.2551 0.2504 0.2350 0.2113 0.2017 0.1851 0.1793 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42104282 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403842.71744355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74429345 PAW double counting = 61349.56431791 -59728.19803053 entropy T*S EENTRO = -0.00172208 eigenvalues EBANDS = -2409.83757051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46264243 eV energy without entropy = -414.46092035 energy(sigma->0) = -414.46206840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.6641023E+00 (-0.3131276E-02) number of electron 674.0000010 magnetization 1.1356009 augmentation part 200.1987278 magnetization 1.2412456 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.092532 electrons x Angstroem Tr[quadrupol] -14393.490317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction -3.832423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10621E+00 rms(broyden)= 0.10621E+00 rms(prec ) = 0.11695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 21.6077 2.3664 2.3664 1.9130 1.9130 1.4810 1.4810 1.4048 1.0883 1.0883 0.8147 0.8147 0.6346 0.6346 0.6960 0.6184 0.6184 0.4098 0.4098 0.1144 0.3630 0.2759 0.2759 0.3167 0.2880 0.2565 0.2469 0.2351 0.2113 0.2017 0.1851 0.1793 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81964163 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403816.60074277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96096145 PAW double counting = 61345.90518348 -59724.74929605 entropy T*S EENTRO = -0.00159395 eigenvalues EBANDS = -2433.02336857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12674471 eV energy without entropy = -415.12515076 energy(sigma->0) = -415.12621339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.3454237E+00 (-0.1722331E-02) number of electron 674.0000010 magnetization 1.4248017 augmentation part 200.2038778 magnetization 1.4989012 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.067327 electrons x Angstroem Tr[quadrupol] -14392.991173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -3.792891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95854E-01 rms(broyden)= 0.95852E-01 rms(prec ) = 0.10967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 21.8093 2.4776 2.4776 1.8128 1.8128 1.5262 1.5262 1.2919 1.1448 1.1448 0.8668 0.8668 0.7278 0.6346 0.6346 0.6565 0.6565 0.4991 0.4991 0.1144 0.3676 0.2759 0.2759 0.3174 0.2979 0.2591 0.2495 0.2353 0.2017 0.2113 0.2179 0.1851 0.1792 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85929067 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403802.93495541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59238485 PAW double counting = 61353.94707543 -59732.82266472 entropy T*S EENTRO = -0.00240588 eigenvalues EBANDS = -2446.67336340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47216840 eV energy without entropy = -415.46976252 energy(sigma->0) = -415.47136644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11135 total energy-change (2. order) :-0.6583642E-01 (-0.1300137E-02) number of electron 674.0000010 magnetization 1.2027670 augmentation part 200.2027277 magnetization 1.2025587 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.058744 electrons x Angstroem Tr[quadrupol] -14392.587382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -3.659882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84618E-01 rms(broyden)= 0.84616E-01 rms(prec ) = 0.93760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 22.3260 2.5058 2.5058 1.8158 1.8158 1.5396 1.5396 1.4156 1.4156 0.9281 0.9281 0.8143 0.7373 0.7373 0.6387 0.6387 0.6862 0.6173 0.4970 0.1144 0.2759 0.2759 0.3629 0.3444 0.3123 0.2870 0.2549 0.2487 0.2351 0.2113 0.2017 0.1851 0.1793 0.1693 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.99233206 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403792.31523088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52204492 PAW double counting = 61359.76751842 -59738.61505355 entropy T*S EENTRO = -0.00249422 eigenvalues EBANDS = -2457.44959162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53800482 eV energy without entropy = -415.53551060 energy(sigma->0) = -415.53717342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11524 total energy-change (2. order) :-0.1326692E-01 (-0.1586275E-02) number of electron 674.0000010 magnetization 0.6466102 augmentation part 200.2035919 magnetization 0.6535161 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.058841 electrons x Angstroem Tr[quadrupol] -14392.055588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -3.490380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62304E-01 rms(broyden)= 0.62302E-01 rms(prec ) = 0.64260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 22.7029 2.4591 2.4591 2.1953 1.8607 1.8607 1.3657 1.3657 1.3870 0.9780 0.9780 0.7702 0.7702 0.7938 0.6351 0.6351 0.7271 0.5837 0.5837 0.4490 0.1144 0.3784 0.2759 0.2759 0.3287 0.3076 0.2801 0.2552 0.2476 0.2351 0.2113 0.2017 0.1851 0.1793 0.1698 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16183333 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403776.86468800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49776304 PAW double counting = 61354.67871178 -59733.39577734 entropy T*S EENTRO = -0.00198312 eigenvalues EBANDS = -2473.18960149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55127174 eV energy without entropy = -415.54928862 energy(sigma->0) = -415.55061070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11079 total energy-change (2. order) :-0.1346953E+00 (-0.7758361E-03) number of electron 674.0000010 magnetization 0.6505561 augmentation part 200.2064667 magnetization 0.7394809 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.054597 electrons x Angstroem Tr[quadrupol] -14391.719531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -3.238676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61439E-01 rms(broyden)= 0.61438E-01 rms(prec ) = 0.64547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 22.8080 2.8535 2.7125 2.7125 1.8997 1.8997 1.4150 1.4150 1.2431 1.0573 1.0573 0.8548 0.8548 0.6343 0.6343 0.6880 0.6880 0.6616 0.6616 0.5007 0.1144 0.3762 0.3762 0.2759 0.2759 0.3183 0.3044 0.2775 0.2541 0.2472 0.2350 0.2113 0.2017 0.1851 0.1792 0.1700 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41355156 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403765.98893409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34855781 PAW double counting = 61343.28272300 -59721.86286582 entropy T*S EENTRO = -0.00146178 eigenvalues EBANDS = -2484.44000780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68596707 eV energy without entropy = -415.68450529 energy(sigma->0) = -415.68547981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12282 total energy-change (2. order) :-0.9510313E-01 (-0.2098615E-02) number of electron 674.0000010 magnetization 0.7095571 augmentation part 200.2003776 magnetization 0.7387787 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.057052 electrons x Angstroem Tr[quadrupol] -14391.109874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -3.384298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52191E-01 rms(broyden)= 0.52190E-01 rms(prec ) = 0.56330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 22.8403 4.1878 2.3110 2.3110 1.8760 1.8760 1.4881 1.4881 1.5505 1.1143 1.1143 0.8888 0.8888 0.7202 0.7202 0.6377 0.6377 0.6839 0.5937 0.5937 0.4461 0.1144 0.3868 0.2759 0.2759 0.3477 0.3130 0.2974 0.2730 0.2538 0.2473 0.2350 0.2113 0.2017 0.1851 0.1792 0.1699 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26792166 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403748.84073322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25782354 PAW double counting = 61335.89520334 -59714.24943618 entropy T*S EENTRO = -0.00077377 eigenvalues EBANDS = -2501.67354563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78107019 eV energy without entropy = -415.78029642 energy(sigma->0) = -415.78081227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.1073685E+00 (-0.1039575E-02) number of electron 674.0000010 magnetization 0.5342387 augmentation part 200.1973054 magnetization 0.5061233 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.069156 electrons x Angstroem Tr[quadrupol] -14390.661347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction -3.689604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41824E-01 rms(broyden)= 0.41823E-01 rms(prec ) = 0.49005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 22.9734 5.2446 2.3268 2.3268 1.8195 1.8195 1.9900 1.4108 1.4108 1.0505 1.0505 0.9451 0.9451 0.8024 0.8024 0.7653 0.6366 0.6366 0.6145 0.6145 0.4703 0.3976 0.1144 0.3659 0.2759 0.2759 0.3243 0.3045 0.2884 0.2664 0.2541 0.2468 0.2350 0.2113 0.2017 0.1851 0.1792 0.1699 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96257069 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403735.79157694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12866401 PAW double counting = 61339.95257801 -59718.26373396 entropy T*S EENTRO = -0.00090530 eigenvalues EBANDS = -2514.43850523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88843866 eV energy without entropy = -415.88753336 energy(sigma->0) = -415.88813690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.1244285E+00 (-0.4679590E-03) number of electron 674.0000010 magnetization 0.4588893 augmentation part 200.1967316 magnetization 0.4237062 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.078624 electrons x Angstroem Tr[quadrupol] -14390.416400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -3.960138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32496E-01 rms(broyden)= 0.32495E-01 rms(prec ) = 0.40176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 23.0155 5.8817 2.4900 2.4900 1.8209 1.8209 1.9320 1.3832 1.3832 1.0640 0.9717 0.9717 0.8776 0.8776 0.8419 0.8419 0.6358 0.6358 0.6256 0.6256 0.4656 0.4656 0.1144 0.3814 0.3814 0.2759 0.2759 0.3199 0.3064 0.2813 0.2647 0.2534 0.2472 0.2350 0.2113 0.2017 0.1851 0.1792 0.1699 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69199547 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403727.95670441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97282507 PAW double counting = 61340.21627564 -59718.51436094 entropy T*S EENTRO = -0.00115504 eigenvalues EBANDS = -2521.98421301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01286717 eV energy without entropy = -416.01171212 energy(sigma->0) = -416.01248215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.3655793E-01 (-0.1845477E-03) number of electron 674.0000010 magnetization 0.4237148 augmentation part 200.1947720 magnetization 0.3795248 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.085991 electrons x Angstroem Tr[quadrupol] -14390.356585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -4.074664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25596E-01 rms(broyden)= 0.25595E-01 rms(prec ) = 0.30184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 22.9299 7.5925 2.5959 2.5959 1.8257 1.8257 1.9140 1.3831 1.3831 1.3761 1.1544 0.9784 0.9784 0.8393 0.8393 0.7648 0.6367 0.6367 0.6744 0.6744 0.5715 0.5715 0.4142 0.1144 0.3801 0.2759 0.2759 0.3398 0.3100 0.2994 0.2757 0.2350 0.2535 0.2464 0.2504 0.2113 0.2017 0.1851 0.1792 0.1699 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57743421 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403725.82375037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92661756 PAW double counting = 61339.93498507 -59718.21779250 entropy T*S EENTRO = -0.00133125 eigenvalues EBANDS = -2524.00805787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04942509 eV energy without entropy = -416.04809384 energy(sigma->0) = -416.04898134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11464 total energy-change (2. order) :-0.7579967E-01 (-0.2658727E-03) number of electron 674.0000010 magnetization 0.2823680 augmentation part 200.1914124 magnetization 0.2182055 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.100204 electrons x Angstroem Tr[quadrupol] -14390.282722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction -4.449157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21022E-01 rms(broyden)= 0.21022E-01 rms(prec ) = 0.23084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 22.8977 9.7966 2.6990 2.6990 1.8282 1.8282 2.0078 1.3921 1.3921 1.4739 1.4739 0.9948 0.9948 0.8591 0.8591 0.7167 0.7167 0.6365 0.6365 0.6918 0.6092 0.6092 0.4676 0.1144 0.4008 0.3688 0.2759 0.2759 0.3292 0.3082 0.2960 0.2737 0.2017 0.2113 0.2543 0.2350 0.2471 0.2453 0.1851 0.1792 0.1699 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.20286439 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403724.08276937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84654237 PAW double counting = 61345.67420858 -59723.98578690 entropy T*S EENTRO = -0.00156023 eigenvalues EBANDS = -2525.34119367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12522476 eV energy without entropy = -416.12366453 energy(sigma->0) = -416.12470468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.9588560E-01 (-0.1386902E-03) number of electron 674.0000010 magnetization 0.0981488 augmentation part 200.1925898 magnetization 0.0496283 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.112658 electrons x Angstroem Tr[quadrupol] -14390.238262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -4.666012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14111E-01 rms(broyden)= 0.14110E-01 rms(prec ) = 0.16183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 23.1309 10.5007 2.6988 2.6988 1.8263 1.8263 1.8641 1.8641 1.3944 1.3944 1.3571 1.0017 1.0017 0.8754 0.8754 0.7459 0.7459 0.6364 0.6364 0.6717 0.6282 0.6282 0.5131 0.4592 0.1144 0.3813 0.3612 0.2759 0.2759 0.3250 0.3063 0.2978 0.2736 0.2017 0.2113 0.2350 0.2540 0.2475 0.2449 0.1851 0.1792 0.1699 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98593175 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403722.84721333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75348219 PAW double counting = 61348.03245326 -59726.36647536 entropy T*S EENTRO = -0.00160170 eigenvalues EBANDS = -2526.34015724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22111036 eV energy without entropy = -416.21950866 energy(sigma->0) = -416.22057646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.3105873E-01 (-0.3908199E-04) number of electron 674.0000010 magnetization -0.0336641 augmentation part 200.1947391 magnetization -0.0481065 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.117835 electrons x Angstroem Tr[quadrupol] -14390.244466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000406 eV added-field ion interaction -4.880438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68627E-02 rms(broyden)= 0.68622E-02 rms(prec ) = 0.73640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 23.2880 10.8411 2.6208 2.6208 2.1223 2.1223 1.8223 1.8223 1.3891 1.3891 0.9957 0.9957 1.0286 0.9708 0.9708 0.8608 0.8608 0.6366 0.6366 0.7195 0.7195 0.6131 0.6131 0.4799 0.1144 0.3881 0.3703 0.2759 0.2759 0.3358 0.3133 0.3057 0.2914 0.2729 0.2017 0.2113 0.2350 0.2541 0.2474 0.2445 0.1851 0.1792 0.1699 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77147001 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403723.00173903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72483347 PAW double counting = 61345.80493984 -59724.13428815 entropy T*S EENTRO = -0.00156489 eigenvalues EBANDS = -2525.97829039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25216909 eV energy without entropy = -416.25060419 energy(sigma->0) = -416.25164746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.1479168E-01 (-0.2258203E-04) number of electron 674.0000010 magnetization -0.0429695 augmentation part 200.1953232 magnetization -0.0306440 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.124384 electrons x Angstroem Tr[quadrupol] -14390.274157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction -5.151657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78599E-02 rms(broyden)= 0.78596E-02 rms(prec ) = 0.82876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 23.4302 11.0168 2.6274 2.2851 1.6419 1.6419 1.5627 1.5627 1.3627 1.3627 1.2060 0.9639 0.9639 0.7587 0.7587 0.6005 0.6005 0.4862 0.4862 0.5154 0.3999 0.3999 0.3502 0.3502 0.1681 0.1699 0.1793 0.1847 0.1980 0.1980 0.2094 0.3123 0.2900 0.2900 0.3077 0.2753 0.2395 0.2526 0.2526 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.50020489 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403724.10604571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71824419 PAW double counting = 61343.67506668 -59721.99922682 entropy T*S EENTRO = -0.00150789 eigenvalues EBANDS = -2524.61616618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26696077 eV energy without entropy = -416.26545289 energy(sigma->0) = -416.26645814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9331 total energy-change (2. order) :-0.5923922E-02 (-0.8063679E-05) number of electron 674.0000010 magnetization 0.0086162 augmentation part 200.1958972 magnetization 0.0259471 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.129175 electrons x Angstroem Tr[quadrupol] -14390.312305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000488 eV added-field ion interaction -4.964683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58511E-02 rms(broyden)= 0.58508E-02 rms(prec ) = 0.67248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5313 23.2640 11.5533 2.5719 2.5219 1.7778 1.7778 1.4931 1.4931 1.4756 1.4756 1.1289 1.1289 0.9839 0.7625 0.7625 0.6614 0.6614 0.4857 0.4857 0.5501 0.5501 0.4089 0.3637 0.3548 0.3385 0.1681 0.1699 0.1794 0.1846 0.1993 0.1993 0.2091 0.3070 0.3070 0.2934 0.2763 0.2678 0.2526 0.2526 0.2395 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.68714392 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403724.83825551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71264824 PAW double counting = 61345.82438766 -59724.18926347 entropy T*S EENTRO = -0.00154878 eigenvalues EBANDS = -2524.03046681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27288469 eV energy without entropy = -416.27133591 energy(sigma->0) = -416.27236843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9527 total energy-change (2. order) :-0.7051163E-02 (-0.1092183E-04) number of electron 674.0000010 magnetization 0.0139016 augmentation part 200.1941094 magnetization 0.0181365 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.134414 electrons x Angstroem Tr[quadrupol] -14390.344487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction -5.166061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37672E-02 rms(broyden)= 0.37669E-02 rms(prec ) = 0.41820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 23.2663 11.7223 2.6816 2.5081 1.9016 1.9016 1.5382 1.5382 1.4046 1.4046 1.1884 1.1884 1.0416 0.7680 0.7680 0.7481 0.4908 0.4908 0.5874 0.5874 0.5385 0.4586 0.4051 0.3578 0.3578 0.1683 0.1699 0.1808 0.1808 0.1906 0.1906 0.2096 0.3229 0.3079 0.3079 0.2916 0.2763 0.2633 0.2375 0.2449 0.2543 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.48572548 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403726.33058558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71541047 PAW double counting = 61345.67581736 -59724.04444906 entropy T*S EENTRO = -0.00159301 eigenvalues EBANDS = -2522.34273157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27993586 eV energy without entropy = -416.27834285 energy(sigma->0) = -416.27940485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8580 total energy-change (2. order) :-0.2986287E-02 (-0.5207385E-05) number of electron 674.0000010 magnetization -0.0085138 augmentation part 200.1933403 magnetization -0.0071233 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.139131 electrons x Angstroem Tr[quadrupol] -14390.393904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000566 eV added-field ion interaction -4.932224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24200E-02 rms(broyden)= 0.24197E-02 rms(prec ) = 0.26878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 23.2958 11.7657 2.9513 2.6675 1.5816 1.5816 1.8085 1.6807 1.6807 1.3930 1.3930 1.1074 1.1074 0.7732 0.7732 0.6718 0.6718 0.6839 0.4949 0.4949 0.5448 0.5448 0.4084 0.3652 0.3481 0.3481 0.1681 0.1699 0.1931 0.1931 0.1796 0.1842 0.2092 0.3087 0.3087 0.2936 0.2936 0.2769 0.2385 0.2568 0.2545 0.2446 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71952456 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403727.53107584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71914794 PAW double counting = 61344.61500805 -59722.98257328 entropy T*S EENTRO = -0.00159835 eigenvalues EBANDS = -2521.38382529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28292214 eV energy without entropy = -416.28132379 energy(sigma->0) = -416.28238936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7114 total energy-change (2. order) :-0.1267869E-02 (-0.1769723E-05) number of electron 674.0000010 magnetization -0.0062185 augmentation part 200.1934958 magnetization -0.0005954 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.142180 electrons x Angstroem Tr[quadrupol] -14390.434194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction -4.616092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20605E-02 rms(broyden)= 0.20603E-02 rms(prec ) = 0.23411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 23.2538 11.8621 3.4321 2.6327 1.9448 1.5795 1.5795 1.6150 1.6150 1.3857 1.3857 1.1961 1.1961 0.7635 0.7635 0.7792 0.7792 0.4766 0.4766 0.6439 0.5692 0.5692 0.5439 0.4062 0.3576 0.3576 0.3404 0.1681 0.1699 0.1947 0.1947 0.1796 0.1845 0.2092 0.3094 0.3094 0.2948 0.2790 0.2745 0.2541 0.2541 0.2384 0.2471 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03563155 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403728.27786465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72079534 PAW double counting = 61343.59378787 -59721.96016391 entropy T*S EENTRO = -0.00160252 eigenvalues EBANDS = -2520.95724375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28419001 eV energy without entropy = -416.28258749 energy(sigma->0) = -416.28365584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6653 total energy-change (2. order) :-0.7306175E-03 (-0.9503014E-06) number of electron 674.0000010 magnetization -0.0029118 augmentation part 200.1933688 magnetization 0.0017076 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.144133 electrons x Angstroem Tr[quadrupol] -14390.489694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000608 eV added-field ion interaction -3.819438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15601E-02 rms(broyden)= 0.15597E-02 rms(prec ) = 0.17390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 19.4931 11.7171 2.9087 2.6938 2.0573 1.7708 1.7708 1.4144 1.4144 0.9231 0.9231 1.0164 0.8428 0.8428 0.6562 0.6562 0.5209 0.5209 0.5656 0.5656 0.1014 0.4175 0.3837 0.3837 0.3533 0.1678 0.1697 0.1792 0.1854 0.3342 0.2094 0.3119 0.2939 0.2336 0.2771 0.2751 0.2605 0.2443 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83226884 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403728.79028598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72221199 PAW double counting = 61343.10226002 -59721.46623870 entropy T*S EENTRO = -0.00159962 eigenvalues EBANDS = -2521.24600725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28492063 eV energy without entropy = -416.28332101 energy(sigma->0) = -416.28438742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6659 total energy-change (2. order) :-0.7657694E-03 (-0.7325334E-06) number of electron 674.0000010 magnetization 0.0006319 augmentation part 200.1932050 magnetization 0.0037272 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.145564 electrons x Angstroem Tr[quadrupol] -14390.540717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000620 eV added-field ion interaction -2.988754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10365E-02 rms(broyden)= 0.10360E-02 rms(prec ) = 0.11068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 20.0777 11.8318 3.1973 2.6856 2.2039 1.7548 1.7548 1.4731 1.4731 0.9627 0.9627 1.1077 0.8495 0.8495 0.6852 0.6852 0.5851 0.5124 0.5124 0.5336 0.5336 0.1004 0.4175 0.3768 0.3768 0.3506 0.1679 0.1697 0.1792 0.1854 0.2095 0.3187 0.3124 0.2320 0.2889 0.2767 0.2743 0.2605 0.2441 0.2473 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66294077 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.18632239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72326889 PAW double counting = 61342.72834608 -59721.08898277 entropy T*S EENTRO = -0.00158952 eigenvalues EBANDS = -2521.68581752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28568640 eV energy without entropy = -416.28409688 energy(sigma->0) = -416.28515656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6510 total energy-change (2. order) :-0.5161287E-03 (-0.5587200E-06) number of electron 674.0000010 magnetization -0.0060188 augmentation part 200.1931730 magnetization -0.0042900 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.148123 electrons x Angstroem Tr[quadrupol] -14390.272807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000642 eV added-field ion interaction -8.344573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16553E-02 rms(broyden)= 0.16549E-02 rms(prec ) = 0.23101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 20.0581 11.8784 3.3035 2.6135 2.1564 1.9003 1.9003 1.4263 1.4263 1.2886 0.9541 0.9541 0.8603 0.8603 0.7438 0.7438 0.6185 0.5297 0.5297 0.5480 0.5480 0.0684 0.4172 0.3963 0.3696 0.3696 0.3503 0.1679 0.1696 0.1792 0.1852 0.2093 0.3156 0.3120 0.2315 0.2859 0.2773 0.2601 0.2724 0.2445 0.2476 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.30709966 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.39914072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72371295 PAW double counting = 61342.52084679 -59720.88062547 entropy T*S EENTRO = -0.00158833 eigenvalues EBANDS = -2516.11897745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28620253 eV energy without entropy = -416.28461419 energy(sigma->0) = -416.28567308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5296 total energy-change (2. order) :-0.4530847E-03 (-0.3233435E-06) number of electron 674.0000010 magnetization -0.0039314 augmentation part 200.1931972 magnetization -0.0014557 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.150138 electrons x Angstroem Tr[quadrupol] -14390.137750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000659 eV added-field ion interaction -11.145856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16241E-02 rms(broyden)= 0.16238E-02 rms(prec ) = 0.23262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 20.2497 11.9046 3.5206 2.6132 2.0938 1.5332 1.5332 1.7233 1.6619 1.6619 0.9441 0.9441 0.8675 0.8675 0.8063 0.8063 0.0661 0.5314 0.5314 0.5839 0.5839 0.5774 0.5774 0.4192 0.3851 0.3851 0.1679 0.1697 0.1792 0.1853 0.2107 0.3276 0.3276 0.2276 0.3120 0.3057 0.2855 0.2778 0.2715 0.2587 0.2475 0.2465 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.50579935 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.54874086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72370903 PAW double counting = 61342.47795279 -59720.83811969 entropy T*S EENTRO = -0.00158662 eigenvalues EBANDS = -2513.16813968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28665561 eV energy without entropy = -416.28506900 energy(sigma->0) = -416.28612674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) :-0.1491640E-03 (-0.1471875E-06) number of electron 674.0000010 magnetization -0.0025814 augmentation part 200.1931812 magnetization -0.0007765 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.150613 electrons x Angstroem Tr[quadrupol] -14390.093550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction -12.079828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86094E-03 rms(broyden)= 0.86036E-03 rms(prec ) = 0.11636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 20.2741 11.9220 3.7178 2.6137 2.2599 2.0236 1.6127 1.6127 1.5089 1.5089 0.9274 0.9274 0.8687 0.8687 0.8538 0.8538 0.5278 0.5278 0.6033 0.6033 0.5694 0.5694 0.0557 0.4127 0.3838 0.3838 0.3844 0.3487 0.1697 0.1679 0.1791 0.1852 0.2112 0.3228 0.3129 0.2280 0.2952 0.2829 0.2777 0.2706 0.2580 0.2445 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.57182276 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.62936764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72384571 PAW double counting = 61342.53620398 -59720.89663658 entropy T*S EENTRO = -0.00158705 eigenvalues EBANDS = -2512.15355602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28680478 eV energy without entropy = -416.28521772 energy(sigma->0) = -416.28627576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5529 total energy-change (2. order) :-0.1220062E-03 (-0.2073824E-06) number of electron 674.0000010 magnetization -0.0109292 augmentation part 200.1932014 magnetization -0.0093942 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.150506 electrons x Angstroem Tr[quadrupol] -14390.094647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000663 eV added-field ion interaction -12.071221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69624E-03 rms(broyden)= 0.69547E-03 rms(prec ) = 0.90604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 12.9305 11.6666 3.7290 2.5784 2.0978 1.5038 1.5038 1.6525 1.3106 0.9050 0.9050 0.9662 0.9662 0.6589 0.6589 0.7416 0.6808 0.5940 0.5940 0.0252 0.5161 0.4661 0.4106 0.3826 0.1679 0.1697 0.1790 0.1853 0.3348 0.3348 0.3153 0.3121 0.2305 0.2911 0.2761 0.2721 0.2561 0.2478 0.2445 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.58043061 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.71203555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72400654 PAW double counting = 61342.58620903 -59720.94665955 entropy T*S EENTRO = -0.00158440 eigenvalues EBANDS = -2512.07976352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28692678 eV energy without entropy = -416.28534238 energy(sigma->0) = -416.28639865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3825 total energy-change (2. order) :-0.8901611E-04 (-0.6191999E-07) number of electron 674.0000010 magnetization -0.0092847 augmentation part 200.1932263 magnetization -0.0056714 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.150579 electrons x Angstroem Tr[quadrupol] -14390.093919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000663 eV added-field ion interaction -12.077132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66915E-03 rms(broyden)= 0.66843E-03 rms(prec ) = 0.69101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 13.1443 11.7167 3.8658 2.5815 2.0470 2.0470 1.4575 1.4575 1.3040 0.9154 0.9154 1.0227 1.0227 0.6316 0.6316 0.7179 0.6657 0.6657 0.0235 0.5880 0.5880 0.4508 0.4508 0.4099 0.3837 0.1679 0.1696 0.1790 0.1854 0.3315 0.3315 0.3154 0.3075 0.2889 0.2315 0.2718 0.2759 0.2535 0.2480 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.57451898 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.75802562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72396335 PAW double counting = 61342.54886785 -59720.90946049 entropy T*S EENTRO = -0.00158444 eigenvalues EBANDS = -2512.02776548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28701580 eV energy without entropy = -416.28543135 energy(sigma->0) = -416.28648765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) :-0.1018302E-03 (-0.5019722E-07) number of electron 674.0000010 magnetization -0.0043206 augmentation part 200.1932022 magnetization -0.0012981 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.150349 electrons x Angstroem Tr[quadrupol] -14390.115844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -11.610045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85565E-03 rms(broyden)= 0.85509E-03 rms(prec ) = 0.11086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 13.2822 11.8570 3.8745 2.5492 2.5492 2.1121 1.3423 1.3423 1.3204 0.9615 0.9615 1.0690 1.0690 0.6324 0.6324 0.7452 0.7452 0.7101 0.5972 0.5972 0.0281 0.5360 0.4682 0.4091 0.3829 0.1791 0.1854 0.1679 0.1697 0.3452 0.3302 0.3302 0.3156 0.3073 0.2866 0.2313 0.2718 0.2755 0.2525 0.2480 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.04160820 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.81644213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72405904 PAW double counting = 61342.60674919 -59720.96728248 entropy T*S EENTRO = -0.00158558 eigenvalues EBANDS = -2512.43669394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28711763 eV energy without entropy = -416.28553205 energy(sigma->0) = -416.28658910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3227 total energy-change (2. order) :-0.4640924E-04 (-0.4515103E-07) number of electron 674.0000010 magnetization -0.0027057 augmentation part 200.1931737 magnetization -0.0010065 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.150195 electrons x Angstroem Tr[quadrupol] -14390.136138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000660 eV added-field ion interaction -11.150065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62032E-03 rms(broyden)= 0.61956E-03 rms(prec ) = 0.84457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 13.5483 11.7965 3.8690 2.6938 2.6938 2.0848 1.2664 1.2664 1.1453 1.1453 1.2511 1.1261 0.9991 0.8187 0.6520 0.6520 0.0261 0.7391 0.6611 0.5925 0.5925 0.6230 0.4447 0.4447 0.4087 0.3835 0.1680 0.1697 0.1791 0.1854 0.3350 0.3350 0.3163 0.3077 0.2317 0.2929 0.2836 0.2726 0.2726 0.2518 0.2482 0.2440 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.50158986 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.83504270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72411665 PAW double counting = 61342.65256750 -59721.01280991 entropy T*S EENTRO = -0.00158542 eigenvalues EBANDS = -2512.87847010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28716404 eV energy without entropy = -416.28557862 energy(sigma->0) = -416.28663557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2935 total energy-change (2. order) :-0.5518153E-04 (-0.2626895E-07) number of electron 674.0000010 magnetization -0.0011285 augmentation part 200.1931586 magnetization 0.0000725 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.150091 electrons x Angstroem Tr[quadrupol] -14390.156451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000659 eV added-field ion interaction -10.694523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35250E-03 rms(broyden)= 0.35115E-03 rms(prec ) = 0.42667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 14.4490 11.7426 3.8275 2.8823 2.6539 2.1241 1.3222 1.3222 1.3148 1.2544 1.2544 1.0536 0.8782 0.8782 0.0166 0.8045 0.6469 0.6469 0.7260 0.6946 0.6270 0.5642 0.5642 0.4535 0.4161 0.3851 0.1679 0.1696 0.1791 0.1854 0.3600 0.3321 0.3321 0.3156 0.3076 0.2215 0.2317 0.2831 0.2737 0.2724 0.2620 0.2449 0.2501 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95713278 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.83967806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72407459 PAW double counting = 61342.65254227 -59721.01254633 entropy T*S EENTRO = -0.00158640 eigenvalues EBANDS = -2513.32962813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28721922 eV energy without entropy = -416.28563282 energy(sigma->0) = -416.28669042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3554 total energy-change (2. order) :-0.9564543E-04 (-0.6381148E-07) number of electron 674.0000010 magnetization -0.0002018 augmentation part 200.1931066 magnetization 0.0004173 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.149880 electrons x Angstroem Tr[quadrupol] -14390.199634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000657 eV added-field ion interaction -9.785142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36038E-03 rms(broyden)= 0.35907E-03 rms(prec ) = 0.47742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 11.9444 4.3725 3.7132 3.2291 2.0393 1.9342 1.3156 1.3156 1.5129 1.3850 1.0453 0.7963 0.7963 0.8971 0.8477 0.0173 0.6762 0.6153 0.5707 0.5707 0.4758 0.4758 0.4443 0.3720 0.3720 0.1695 0.1679 0.1832 0.1869 0.3387 0.3151 0.3151 0.2433 0.2433 0.2491 0.2491 0.2617 0.2824 0.2718 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.86651518 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.87659296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72415177 PAW double counting = 61342.65952787 -59721.01946565 entropy T*S EENTRO = -0.00158667 eigenvalues EBANDS = -2514.20233447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28731487 eV energy without entropy = -416.28572820 energy(sigma->0) = -416.28678598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3455 total energy-change (2. order) :-0.8999476E-04 (-0.5593285E-07) number of electron 674.0000010 magnetization 0.0004623 augmentation part 200.1930814 magnetization 0.0007162 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.149795 electrons x Angstroem Tr[quadrupol] -14390.219503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000656 eV added-field ion interaction -9.332610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16581E-03 rms(broyden)= 0.16293E-03 rms(prec ) = 0.18844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 12.0163 4.6085 3.7279 3.4470 2.0212 1.9255 1.5239 1.3094 1.3094 1.3379 1.2030 0.7696 0.7696 0.8769 0.8769 0.7685 0.0188 0.6312 0.6312 0.4819 0.4819 0.5144 0.4167 0.4167 0.3829 0.3829 0.1695 0.1679 0.1832 0.1855 0.3342 0.3142 0.3142 0.2431 0.2431 0.2486 0.2486 0.2604 0.2824 0.2718 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.31904870 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.89592026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72414759 PAW double counting = 61342.66148303 -59721.02146922 entropy T*S EENTRO = -0.00158698 eigenvalues EBANDS = -2514.63557779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28740486 eV energy without entropy = -416.28581788 energy(sigma->0) = -416.28687587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2797 total energy-change (2. order) :-0.3661142E-04 (-0.1977039E-07) number of electron 674.0000010 magnetization 0.0010838 augmentation part 200.1930741 magnetization 0.0011493 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.149692 electrons x Angstroem Tr[quadrupol] -14390.240651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000656 eV added-field ion interaction -8.879626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11077E-03 rms(broyden)= 0.10643E-03 rms(prec ) = 0.11414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 12.0404 4.6863 3.6586 3.6586 2.0487 2.0487 1.9790 1.2266 1.2266 1.3300 1.3300 0.7484 0.7484 0.8855 0.8695 0.8695 0.0189 0.6299 0.6299 0.5769 0.5769 0.4456 0.4456 0.4726 0.3804 0.3804 0.1679 0.1693 0.1822 0.1828 0.3507 0.3199 0.3122 0.3004 0.2395 0.2395 0.2456 0.2478 0.2584 0.2699 0.2780 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.77203282 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.89785428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72413437 PAW double counting = 61342.66438833 -59721.02440241 entropy T*S EENTRO = -0.00158683 eigenvalues EBANDS = -2515.08662353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28744147 eV energy without entropy = -416.28585464 energy(sigma->0) = -416.28691253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.3506646E-04 (-0.2122911E-07) number of electron 674.0000010 magnetization -0.0002048 augmentation part 200.1930589 magnetization -0.0003079 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.149585 electrons x Angstroem Tr[quadrupol] -14390.262097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction -8.426926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90897E-04 rms(broyden)= 0.85556E-04 rms(prec ) = 0.90726E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1468 12.0252 4.8096 3.6875 3.6875 2.1691 2.1691 1.9467 1.3379 1.3379 1.3664 1.3664 0.7827 0.7827 0.9951 0.8781 0.8781 0.0238 0.6585 0.6585 0.6175 0.6175 0.4775 0.4775 0.4462 0.4010 0.3724 0.3724 0.1679 0.1693 0.1774 0.1831 0.2139 0.3319 0.3114 0.3154 0.2891 0.2745 0.2715 0.2642 0.2603 0.2443 0.2490 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22473366 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.90268774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72415751 PAW double counting = 61342.66408008 -59721.02417254 entropy T*S EENTRO = -0.00158693 eigenvalues EBANDS = -2515.53447065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28747654 eV energy without entropy = -416.28588961 energy(sigma->0) = -416.28694756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3029 total energy-change (2. order) :-0.3506935E-04 (-0.3303102E-07) number of electron 674.0000010 magnetization -0.0001824 augmentation part 200.1930764 magnetization -0.0000167 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.149038 electrons x Angstroem Tr[quadrupol] -14390.509176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction -3.504753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45878E-03 rms(broyden)= 0.45773E-03 rms(prec ) = 0.66549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 12.0455 4.7875 4.5432 3.5191 2.5263 2.0725 1.9269 1.3918 1.3918 1.4036 1.4036 1.0237 0.7355 0.7355 0.8947 0.8947 0.8348 0.0004 0.6361 0.6361 0.5774 0.5774 0.4913 0.4913 0.4298 0.3904 0.3686 0.3686 0.1679 0.1693 0.1777 0.1829 0.2118 0.3193 0.3103 0.3158 0.2904 0.2657 0.2724 0.2743 0.2514 0.2470 0.2470 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14691176 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.89586432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72407277 PAW double counting = 61342.65225489 -59721.01246052 entropy T*S EENTRO = -0.00158567 eigenvalues EBANDS = -2520.46331058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28751161 eV energy without entropy = -416.28592593 energy(sigma->0) = -416.28698305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2755 total energy-change (2. order) :-0.1718633E-04 (-0.1801560E-07) number of electron 674.0000010 magnetization 0.0008350 augmentation part 200.1930705 magnetization 0.0009527 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.149133 electrons x Angstroem Tr[quadrupol] -14390.621156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000651 eV added-field ion interaction -1.282202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86859E-04 rms(broyden)= 0.81212E-04 rms(prec ) = 0.10302E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 12.0389 6.6838 5.7597 3.5234 2.5541 2.0046 2.0046 1.2885 1.2885 1.0234 0.9095 0.9095 0.7915 0.7915 0.6793 0.6793 0.0204 0.6475 0.6475 0.4479 0.4479 0.5450 0.5393 0.4438 0.3974 0.1692 0.1678 0.1804 0.3394 0.3359 0.2167 0.3157 0.3059 0.2915 0.2754 0.2702 0.2536 0.2467 0.2467 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36946224 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.88990056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72402706 PAW double counting = 61342.64208214 -59721.00226014 entropy T*S EENTRO = -0.00158672 eigenvalues EBANDS = -2522.69182287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28752879 eV energy without entropy = -416.28594208 energy(sigma->0) = -416.28699989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2635 total energy-change (2. order) :-0.1381673E-04 (-0.1462850E-07) number of electron 674.0000010 magnetization 0.0000493 augmentation part 200.1930570 magnetization -0.0000775 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.149345 electrons x Angstroem Tr[quadrupol] -14390.643385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -0.838438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21434E-03 rms(broyden)= 0.21211E-03 rms(prec ) = 0.30894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 12.1058 6.4583 6.4583 3.5592 2.5571 2.0113 2.0113 1.3178 1.3178 1.1355 0.9245 0.9245 0.9466 0.8377 0.0199 0.6714 0.6714 0.6418 0.6418 0.5656 0.5426 0.4391 0.4391 0.4638 0.3897 0.3897 0.1692 0.1678 0.1804 0.2094 0.3382 0.3353 0.3151 0.3038 0.2906 0.2755 0.2702 0.2534 0.2467 0.2467 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81322396 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.89808820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72405953 PAW double counting = 61342.65014259 -59721.01038253 entropy T*S EENTRO = -0.00158770 eigenvalues EBANDS = -2523.12738033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28754261 eV energy without entropy = -416.28595491 energy(sigma->0) = -416.28701338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.6024558E-05 (-0.9687907E-08) number of electron 674.0000010 magnetization 0.0000493 augmentation part 200.1930570 magnetization -0.0000775 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.149365 electrons x Angstroem Tr[quadrupol] -14390.643238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction -0.838551 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81311101 Ewald energy TEWEN = 353805.61183675 -Hartree energ DENC = -403729.89504390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72403001 PAW double counting = 61342.64453138 -59721.00475147 entropy T*S EENTRO = -0.00158734 eigenvalues EBANDS = -2523.13030839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28754863 eV energy without entropy = -416.28596129 energy(sigma->0) = -416.28701952 -------------------------------------------------------------------------------------------------------- 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 -73.8402 2 -73.8325 3 -73.8332 4 -73.8435 5 -73.8410 6 -73.8437 7 -73.8371 8 -73.8445 9 -73.8501 10 -73.8308 11 -73.8421 12 -73.8294 13 -73.8462 14 -73.8395 15 -73.8446 16 -73.8347 17 -74.3534 18 -74.3672 19 -74.3510 20 -74.3546 21 -74.3527 22 -74.3657 23 -74.3496 24 -74.3707 25 -74.3556 26 -74.3544 27 -74.3577 28 -74.3535 29 -74.3653 30 -74.3616 31 -74.3617 32 -74.3645 33 -74.3798 34 -74.3545 35 -74.3797 36 -74.3598 37 -74.3529 38 -74.3448 39 -74.3562 40 -74.3568 41 -74.3558 42 -74.3539 43 -74.3572 44 -74.3539 45 -74.3405 46 -74.3556 47 -74.3810 48 -74.3474 49 -73.8554 50 -73.8277 51 -73.8699 52 -73.8392 53 -73.9006 54 -73.8111 55 -73.8502 56 -73.8421 57 -73.8412 58 -73.8381 59 -73.8399 60 -73.8359 61 -73.8503 62 -73.8748 63 -73.8236 64 -73.8474 65 -39.3679 66 -40.1141 67 -39.7292 68 -40.1556 69 -76.5142 70 -76.3561 71 -76.5603 72 -76.5003 73 -95.2276 E-fermi : -0.1887 XC(G=0): -5.1309 alpha+bet : -5.3850 Fermi energy: -0.1886899954 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5964 1.00000 2 -21.2664 1.00000 3 -20.8879 1.00000 4 -19.9718 1.00000 5 -11.8322 1.00000 6 -9.8069 1.00000 7 -9.7422 1.00000 8 -8.7052 1.00000 9 -8.4253 1.00000 10 -7.9542 1.00000 11 -7.9504 1.00000 12 -7.9492 1.00000 13 -7.9481 1.00000 14 -7.9460 1.00000 15 -7.9416 1.00000 16 -7.3280 1.00000 17 -7.2678 1.00000 18 -7.1606 1.00000 19 -7.0212 1.00000 20 -7.0192 1.00000 21 -7.0162 1.00000 22 -6.8799 1.00000 23 -6.8765 1.00000 24 -6.8761 1.00000 25 -6.8723 1.00000 26 -6.8673 1.00000 27 -6.8588 1.00000 28 -6.8558 1.00000 29 -6.8550 1.00000 30 -6.8528 1.00000 31 -6.6832 1.00000 32 -6.5267 1.00000 33 -6.4158 1.00000 34 -6.4136 1.00000 35 -6.4134 1.00000 36 -6.1396 1.00000 37 -6.1164 1.00000 38 -6.1139 1.00000 39 -6.1105 1.00000 40 -6.1087 1.00000 41 -6.1066 1.00000 42 -6.1060 1.00000 43 -6.1031 1.00000 44 -6.1022 1.00000 45 -6.1008 1.00000 46 -6.0991 1.00000 47 -6.0961 1.00000 48 -6.0953 1.00000 49 -6.0923 1.00000 50 -6.0909 1.00000 51 -6.0115 1.00000 52 -6.0053 1.00000 53 -6.0040 1.00000 54 -5.9506 1.00000 55 -5.9476 1.00000 56 -5.9447 1.00000 57 -5.9426 1.00000 58 -5.9411 1.00000 59 -5.9384 1.00000 60 -5.7960 1.00000 61 -5.7541 1.00000 62 -5.7501 1.00000 63 -5.7469 1.00000 64 -5.7445 1.00000 65 -5.7396 1.00000 66 -5.6301 1.00000 67 -5.6267 1.00000 68 -5.6232 1.00000 69 -5.6216 1.00000 70 -5.6189 1.00000 71 -5.6173 1.00000 72 -5.3797 1.00000 73 -5.2776 1.00000 74 -5.2762 1.00000 75 -5.2735 1.00000 76 -5.2720 1.00000 77 -5.2705 1.00000 78 -5.2540 1.00000 79 -5.1843 1.00000 80 -5.1784 1.00000 81 -5.1602 1.00000 82 -5.1326 1.00000 83 -5.1242 1.00000 84 -5.1125 1.00000 85 -5.1097 1.00000 86 -5.1083 1.00000 87 -5.0973 1.00000 88 -5.0745 1.00000 89 -5.0719 1.00000 90 -5.0693 1.00000 91 -5.0681 1.00000 92 -5.0671 1.00000 93 -5.0530 1.00000 94 -4.9064 1.00000 95 -4.6751 1.00000 96 -4.6724 1.00000 97 -4.6625 1.00000 98 -4.6568 1.00000 99 -4.6554 1.00000 100 -4.6506 1.00000 101 -4.6136 1.00000 102 -4.6090 1.00000 103 -4.6069 1.00000 104 -4.6030 1.00000 105 -4.6007 1.00000 106 -4.5992 1.00000 107 -4.5973 1.00000 108 -4.5968 1.00000 109 -4.5953 1.00000 110 -4.5947 1.00000 111 -4.5884 1.00000 112 -4.5717 1.00000 113 -4.4781 1.00000 114 -4.4708 1.00000 115 -4.4676 1.00000 116 -4.4660 1.00000 117 -4.4634 1.00000 118 -4.4623 1.00000 119 -4.2216 1.00000 120 -4.2033 1.00000 121 -4.1817 1.00000 122 -4.1809 1.00000 123 -4.1763 1.00000 124 -4.1680 1.00000 125 -4.1651 1.00000 126 -4.1615 1.00000 127 -4.1581 1.00000 128 -4.0945 1.00000 129 -4.0921 1.00000 130 -4.0872 1.00000 131 -4.0516 1.00000 132 -4.0393 1.00000 133 -4.0275 1.00000 134 -4.0238 1.00000 135 -4.0183 1.00000 136 -4.0099 1.00000 137 -4.0091 1.00000 138 -3.9870 1.00000 139 -3.8780 1.00000 140 -3.8730 1.00000 141 -3.8723 1.00000 142 -3.8683 1.00000 143 -3.8643 1.00000 144 -3.8600 1.00000 145 -3.8544 1.00000 146 -3.8540 1.00000 147 -3.8395 1.00000 148 -3.7434 1.00000 149 -3.7413 1.00000 150 -3.6509 1.00000 151 -3.6443 1.00000 152 -3.6403 1.00000 153 -3.6371 1.00000 154 -3.6335 1.00000 155 -3.6286 1.00000 156 -3.5527 1.00000 157 -3.5509 1.00000 158 -3.5407 1.00000 159 -3.5271 1.00000 160 -3.3915 1.00000 161 -3.3872 1.00000 162 -3.3833 1.00000 163 -3.3820 1.00000 164 -3.3770 1.00000 165 -3.3768 1.00000 166 -3.3038 1.00000 167 -3.2814 1.00000 168 -3.2811 1.00000 169 -3.2730 1.00000 170 -3.2706 1.00000 171 -3.2662 1.00000 172 -3.2610 1.00000 173 -3.2522 1.00000 174 -3.2339 1.00000 175 -3.2141 1.00000 176 -3.2085 1.00000 177 -3.2040 1.00000 178 -3.1958 1.00000 179 -3.1952 1.00000 180 -3.1908 1.00000 181 -3.1878 1.00000 182 -3.1857 1.00000 183 -3.1842 1.00000 184 -3.1831 1.00000 185 -3.1795 1.00000 186 -3.1768 1.00000 187 -3.1766 1.00000 188 -3.1727 1.00000 189 -3.1686 1.00000 190 -3.1674 1.00000 191 -3.1623 1.00000 192 -3.1607 1.00000 193 -3.1575 1.00000 194 -3.1410 1.00000 195 -3.0644 1.00000 196 -3.0552 1.00000 197 -3.0484 1.00000 198 -3.0423 1.00000 199 -3.0402 1.00000 200 -3.0300 1.00000 201 -3.0121 1.00000 202 -2.9914 1.00000 203 -2.9885 1.00000 204 -2.9781 1.00000 205 -2.9732 1.00000 206 -2.9685 1.00000 207 -2.9239 1.00000 208 -2.9031 1.00000 209 -2.8894 1.00000 210 -2.8890 1.00000 211 -2.8821 1.00000 212 -2.8672 1.00000 213 -2.8609 1.00000 214 -2.8578 1.00000 215 -2.8470 1.00000 216 -2.7025 1.00000 217 -2.6228 1.00000 218 -2.5772 1.00000 219 -2.4864 1.00000 220 -2.4840 1.00000 221 -2.4775 1.00000 222 -2.4754 1.00000 223 -2.4719 1.00000 224 -2.4703 1.00000 225 -2.4208 1.00000 226 -2.4178 1.00000 227 -2.4124 1.00000 228 -2.4122 1.00000 229 -2.4098 1.00000 230 -2.3982 1.00000 231 -2.3601 1.00000 232 -2.3532 1.00000 233 -2.3492 1.00000 234 -2.2980 1.00000 235 -2.2820 1.00000 236 -2.2654 1.00000 237 -2.2130 1.00000 238 -2.2084 1.00000 239 -2.2072 1.00000 240 -2.2025 1.00000 241 -2.2023 1.00000 242 -2.1968 1.00000 243 -2.1268 1.00000 244 -2.1180 1.00000 245 -2.1168 1.00000 246 -2.1090 1.00000 247 -2.0945 1.00000 248 -2.0167 1.00000 249 -1.8376 1.00000 250 -1.8269 1.00000 251 -1.8216 1.00000 252 -1.8171 1.00000 253 -1.8157 1.00000 254 -1.8114 1.00000 255 -1.7778 1.00000 256 -1.7589 1.00000 257 -1.7423 1.00000 258 -1.7393 1.00000 259 -1.7343 1.00000 260 -1.7313 1.00000 261 -1.7302 1.00000 262 -1.7263 1.00000 263 -1.7045 1.00000 264 -1.7034 1.00000 265 -1.6992 1.00000 266 -1.6960 1.00000 267 -1.6950 1.00000 268 -1.6895 1.00000 269 -1.5327 1.00000 270 -1.5274 1.00000 271 -1.5226 1.00000 272 -1.5183 1.00000 273 -1.5145 1.00000 274 -1.5130 1.00000 275 -1.4737 1.00000 276 -1.4580 1.00000 277 -1.4568 1.00000 278 -1.4501 1.00000 279 -1.4455 1.00000 280 -1.4173 1.00000 281 -1.4114 1.00000 282 -1.4024 1.00000 283 -1.4011 1.00000 284 -1.3967 1.00000 285 -1.3839 1.00000 286 -1.3758 1.00000 287 -1.3673 1.00000 288 -1.2762 1.00000 289 -1.2520 1.00000 290 -1.2487 1.00000 291 -1.2443 1.00000 292 -1.2404 1.00000 293 -1.2330 1.00000 294 -1.2296 1.00000 295 -1.1343 1.00000 296 -1.1315 1.00000 297 -1.1278 1.00000 298 -0.9539 1.00000 299 -0.9456 1.00000 300 -0.9260 1.00000 301 -0.7299 1.00000 302 -0.7251 1.00000 303 -0.7219 1.00000 304 -0.7214 1.00000 305 -0.7179 1.00000 306 -0.7170 1.00000 307 -0.6578 1.00000 308 -0.6535 1.00000 309 -0.5813 1.00000 310 -0.5305 1.00000 311 -0.5258 1.00000 312 -0.5220 1.00000 313 -0.5195 1.00000 314 -0.5061 1.00000 315 -0.4723 1.00000 316 -0.4087 1.00000 317 -0.3974 1.00000 318 -0.3779 1.00000 319 -0.3213 1.00057 320 -0.3193 1.00069 321 -0.3179 1.00079 322 -0.2151 0.88515 323 -0.2017 0.71254 324 -0.1579 0.07268 325 -0.1570 0.06507 326 -0.1532 0.03701 327 -0.1514 0.02500 328 -0.1476 0.00448 329 -0.1448 -0.00749 330 -0.1425 -0.01516 331 -0.1417 -0.01768 332 -0.1405 -0.02102 333 -0.1333 -0.03299 334 -0.1319 -0.03411 335 -0.1252 -0.03516 336 -0.0892 -0.00825 337 -0.0881 -0.00772 338 -0.0850 -0.00624 339 0.0540 -0.00000 340 0.0739 -0.00000 341 0.0788 -0.00000 342 0.0891 -0.00000 343 0.0903 -0.00000 344 0.0929 -0.00000 345 0.0941 -0.00000 346 0.0992 -0.00000 347 0.1092 -0.00000 348 0.1115 -0.00000 349 0.1152 -0.00000 350 0.1176 -0.00000 351 0.1201 -0.00000 352 0.1219 -0.00000 353 0.1936 -0.00000 354 0.3974 -0.00000 355 0.3991 -0.00000 356 0.4005 -0.00000 357 0.4244 -0.00000 358 0.4246 -0.00000 359 0.4264 -0.00000 360 0.4805 -0.00000 361 0.7550 -0.00000 362 0.7657 -0.00000 363 0.7886 -0.00000 364 1.6130 0.00000 365 1.8782 0.00000 366 1.8801 0.00000 367 1.8803 0.00000 368 1.8813 0.00000 369 1.8827 0.00000 370 1.8860 0.00000 371 2.1603 0.00000 372 2.1791 0.00000 373 2.1909 0.00000 374 2.1969 0.00000 375 2.2022 0.00000 376 2.2115 0.00000 377 2.2361 0.00000 378 2.2511 0.00000 379 2.3355 0.00000 380 2.4071 0.00000 381 2.4164 0.00000 382 2.4201 0.00000 383 2.4211 0.00000 384 2.4468 0.00000 385 2.4721 0.00000 386 2.5453 0.00000 387 2.5540 0.00000 388 2.5603 0.00000 389 2.8893 0.00000 390 2.8943 0.00000 391 2.9058 0.00000 392 3.4953 0.00000 393 3.5230 0.00000 394 3.5272 0.00000 395 3.5446 0.00000 396 3.5655 0.00000 397 3.5963 0.00000 398 4.3578 0.00000 399 4.4534 0.00000 400 4.4787 0.00000 401 4.5022 0.00000 402 4.5417 0.00000 403 4.5870 0.00000 404 4.7221 0.00000 405 4.8861 0.00000 406 5.1111 0.00000 407 5.2509 0.00000 408 5.3559 0.00000 409 5.3796 0.00000 410 5.4057 0.00000 411 5.4165 0.00000 412 5.4365 0.00000 413 5.4510 0.00000 414 5.5195 0.00000 415 5.7809 0.00000 416 5.8409 0.00000 417 5.8495 0.00000 418 5.8930 0.00000 419 5.9548 0.00000 420 5.9647 0.00000 421 5.9800 0.00000 422 6.1310 0.00000 423 6.3025 0.00000 424 6.3410 0.00000 425 6.4012 0.00000 426 6.4081 0.00000 427 6.4294 0.00000 428 6.4788 0.00000 429 6.5083 0.00000 430 6.5613 0.00000 431 6.6901 0.00000 432 6.7296 0.00000 433 6.8119 0.00000 434 6.8301 0.00000 435 6.8541 0.00000 436 6.8949 0.00000 437 6.9862 0.00000 438 7.1473 0.00000 439 7.1756 0.00000 440 7.2019 0.00000 441 7.2265 0.00000 442 7.2944 0.00000 443 7.3143 0.00000 444 7.3274 0.00000 445 7.3761 0.00000 446 7.3972 0.00000 447 7.4475 0.00000 448 7.4996 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5963 1.00000 2 -21.2664 1.00000 3 -20.8878 1.00000 4 -19.9717 1.00000 5 -11.8321 1.00000 6 -9.7638 1.00000 7 -9.5417 1.00000 8 -8.8657 1.00000 9 -8.7043 1.00000 10 -8.2550 1.00000 11 -8.2532 1.00000 12 -8.1857 1.00000 13 -7.5497 1.00000 14 -7.3658 1.00000 15 -7.3633 1.00000 16 -7.2364 1.00000 17 -7.1851 1.00000 18 -7.0635 1.00000 19 -7.0357 1.00000 20 -7.0291 1.00000 21 -7.0225 1.00000 22 -7.0156 1.00000 23 -6.8501 1.00000 24 -6.8468 1.00000 25 -6.7929 1.00000 26 -6.6959 1.00000 27 -6.6914 1.00000 28 -6.6869 1.00000 29 -6.6529 1.00000 30 -6.6252 1.00000 31 -6.6235 1.00000 32 -6.5554 1.00000 33 -6.5212 1.00000 34 -6.5077 1.00000 35 -6.4721 1.00000 36 -6.4090 1.00000 37 -6.4071 1.00000 38 -6.3916 1.00000 39 -6.3012 1.00000 40 -6.2913 1.00000 41 -6.2890 1.00000 42 -6.2647 1.00000 43 -6.2608 1.00000 44 -6.1555 1.00000 45 -6.1493 1.00000 46 -6.1401 1.00000 47 -6.1017 1.00000 48 -6.0499 1.00000 49 -6.0420 1.00000 50 -5.9790 1.00000 51 -5.9773 1.00000 52 -5.9531 1.00000 53 -5.9484 1.00000 54 -5.9284 1.00000 55 -5.9237 1.00000 56 -5.9175 1.00000 57 -5.9013 1.00000 58 -5.8891 1.00000 59 -5.8867 1.00000 60 -5.8801 1.00000 61 -5.8744 1.00000 62 -5.8717 1.00000 63 -5.8674 1.00000 64 -5.7910 1.00000 65 -5.7890 1.00000 66 -5.7199 1.00000 67 -5.7164 1.00000 68 -5.6649 1.00000 69 -5.6312 1.00000 70 -5.6205 1.00000 71 -5.5483 1.00000 72 -5.5406 1.00000 73 -5.5305 1.00000 74 -5.5260 1.00000 75 -5.4624 1.00000 76 -5.4598 1.00000 77 -5.3760 1.00000 78 -5.3373 1.00000 79 -5.3115 1.00000 80 -5.2272 1.00000 81 -5.2182 1.00000 82 -5.1626 1.00000 83 -5.1595 1.00000 84 -5.1151 1.00000 85 -5.1006 1.00000 86 -5.0841 1.00000 87 -5.0164 1.00000 88 -5.0060 1.00000 89 -4.9904 1.00000 90 -4.9827 1.00000 91 -4.9475 1.00000 92 -4.9440 1.00000 93 -4.9237 1.00000 94 -4.9084 1.00000 95 -4.8851 1.00000 96 -4.8718 1.00000 97 -4.8172 1.00000 98 -4.8122 1.00000 99 -4.7561 1.00000 100 -4.7524 1.00000 101 -4.7123 1.00000 102 -4.7084 1.00000 103 -4.6872 1.00000 104 -4.6818 1.00000 105 -4.6726 1.00000 106 -4.6377 1.00000 107 -4.6345 1.00000 108 -4.5615 1.00000 109 -4.5575 1.00000 110 -4.5338 1.00000 111 -4.5131 1.00000 112 -4.4918 1.00000 113 -4.4872 1.00000 114 -4.4420 1.00000 115 -4.4385 1.00000 116 -4.4055 1.00000 117 -4.3144 1.00000 118 -4.3030 1.00000 119 -4.2925 1.00000 120 -4.2619 1.00000 121 -4.2565 1.00000 122 -4.1978 1.00000 123 -4.1861 1.00000 124 -4.1255 1.00000 125 -4.1054 1.00000 126 -4.0991 1.00000 127 -4.0963 1.00000 128 -4.0713 1.00000 129 -4.0612 1.00000 130 -4.0365 1.00000 131 -4.0013 1.00000 132 -3.9918 1.00000 133 -3.9888 1.00000 134 -3.9777 1.00000 135 -3.9574 1.00000 136 -3.9442 1.00000 137 -3.9207 1.00000 138 -3.9118 1.00000 139 -3.8919 1.00000 140 -3.8862 1.00000 141 -3.8700 1.00000 142 -3.8639 1.00000 143 -3.8323 1.00000 144 -3.8032 1.00000 145 -3.7805 1.00000 146 -3.7109 1.00000 147 -3.7037 1.00000 148 -3.6909 1.00000 149 -3.6880 1.00000 150 -3.6799 1.00000 151 -3.6724 1.00000 152 -3.6485 1.00000 153 -3.6262 1.00000 154 -3.6026 1.00000 155 -3.5905 1.00000 156 -3.5717 1.00000 157 -3.5626 1.00000 158 -3.5505 1.00000 159 -3.5286 1.00000 160 -3.5159 1.00000 161 -3.4872 1.00000 162 -3.4800 1.00000 163 -3.4773 1.00000 164 -3.4698 1.00000 165 -3.4656 1.00000 166 -3.4441 1.00000 167 -3.4256 1.00000 168 -3.4172 1.00000 169 -3.4060 1.00000 170 -3.3640 1.00000 171 -3.3569 1.00000 172 -3.3483 1.00000 173 -3.3336 1.00000 174 -3.3226 1.00000 175 -3.3147 1.00000 176 -3.3054 1.00000 177 -3.2931 1.00000 178 -3.2802 1.00000 179 -3.2757 1.00000 180 -3.2623 1.00000 181 -3.2515 1.00000 182 -3.2211 1.00000 183 -3.1963 1.00000 184 -3.1910 1.00000 185 -3.1743 1.00000 186 -3.1628 1.00000 187 -3.1587 1.00000 188 -3.1495 1.00000 189 -3.1367 1.00000 190 -3.1238 1.00000 191 -3.1174 1.00000 192 -3.1137 1.00000 193 -3.1104 1.00000 194 -3.0904 1.00000 195 -3.0859 1.00000 196 -3.0799 1.00000 197 -3.0735 1.00000 198 -3.0131 1.00000 199 -3.0123 1.00000 200 -2.9402 1.00000 201 -2.9194 1.00000 202 -2.8925 1.00000 203 -2.8562 1.00000 204 -2.8369 1.00000 205 -2.8223 1.00000 206 -2.8111 1.00000 207 -2.7999 1.00000 208 -2.7781 1.00000 209 -2.7366 1.00000 210 -2.7043 1.00000 211 -2.6959 1.00000 212 -2.6907 1.00000 213 -2.6812 1.00000 214 -2.6555 1.00000 215 -2.6151 1.00000 216 -2.5390 1.00000 217 -2.5273 1.00000 218 -2.5216 1.00000 219 -2.5154 1.00000 220 -2.4918 1.00000 221 -2.4759 1.00000 222 -2.3666 1.00000 223 -2.3591 1.00000 224 -2.3568 1.00000 225 -2.3548 1.00000 226 -2.3506 1.00000 227 -2.3467 1.00000 228 -2.3422 1.00000 229 -2.3287 1.00000 230 -2.3200 1.00000 231 -2.3154 1.00000 232 -2.3108 1.00000 233 -2.2818 1.00000 234 -2.2616 1.00000 235 -2.2481 1.00000 236 -2.2411 1.00000 237 -2.2280 1.00000 238 -2.1552 1.00000 239 -2.1537 1.00000 240 -2.1363 1.00000 241 -2.1313 1.00000 242 -2.0928 1.00000 243 -2.0855 1.00000 244 -2.0662 1.00000 245 -2.0151 1.00000 246 -1.9718 1.00000 247 -1.9466 1.00000 248 -1.9257 1.00000 249 -1.9102 1.00000 250 -1.8982 1.00000 251 -1.8811 1.00000 252 -1.8727 1.00000 253 -1.7899 1.00000 254 -1.7823 1.00000 255 -1.7658 1.00000 256 -1.7385 1.00000 257 -1.6919 1.00000 258 -1.6896 1.00000 259 -1.6038 1.00000 260 -1.5854 1.00000 261 -1.5807 1.00000 262 -1.5581 1.00000 263 -1.5555 1.00000 264 -1.5405 1.00000 265 -1.5375 1.00000 266 -1.4946 1.00000 267 -1.4864 1.00000 268 -1.4141 1.00000 269 -1.3961 1.00000 270 -1.3770 1.00000 271 -1.3737 1.00000 272 -1.3692 1.00000 273 -1.3570 1.00000 274 -1.3248 1.00000 275 -1.3126 1.00000 276 -1.2976 1.00000 277 -1.2923 1.00000 278 -1.2879 1.00000 279 -1.2832 1.00000 280 -1.2734 1.00000 281 -1.2520 1.00000 282 -1.2432 1.00000 283 -1.2344 1.00000 284 -1.2039 1.00000 285 -1.1918 1.00000 286 -1.1680 1.00000 287 -1.1587 1.00000 288 -1.1348 1.00000 289 -1.1237 1.00000 290 -1.0860 1.00000 291 -1.0813 1.00000 292 -1.0399 1.00000 293 -1.0222 1.00000 294 -1.0212 1.00000 295 -1.0184 1.00000 296 -1.0085 1.00000 297 -0.9833 1.00000 298 -0.8607 1.00000 299 -0.8562 1.00000 300 -0.8201 1.00000 301 -0.8061 1.00000 302 -0.7985 1.00000 303 -0.7924 1.00000 304 -0.7685 1.00000 305 -0.7458 1.00000 306 -0.7364 1.00000 307 -0.6897 1.00000 308 -0.6799 1.00000 309 -0.6627 1.00000 310 -0.6313 1.00000 311 -0.6172 1.00000 312 -0.6141 1.00000 313 -0.6049 1.00000 314 -0.5645 1.00000 315 -0.5529 1.00000 316 -0.5493 1.00000 317 -0.5053 1.00000 318 -0.5002 1.00000 319 -0.4930 1.00000 320 -0.4856 1.00000 321 -0.4375 1.00000 322 -0.4320 1.00000 323 -0.3996 1.00000 324 -0.3968 1.00000 325 -0.3775 1.00000 326 -0.3728 1.00000 327 -0.3698 1.00000 328 -0.3552 1.00001 329 -0.3534 1.00002 330 -0.3226 1.00050 331 -0.3158 1.00095 332 -0.3075 1.00197 333 -0.3059 1.00226 334 -0.3021 1.00305 335 -0.2889 1.00790 336 -0.2802 1.01330 337 -0.1983 0.65990 338 -0.1805 0.36414 339 -0.1759 0.29148 340 -0.1724 0.24004 341 -0.1235 -0.03460 342 -0.1185 -0.03163 343 -0.1127 -0.02678 344 -0.1046 -0.01937 345 -0.1028 -0.01780 346 -0.0994 -0.01495 347 -0.0736 -0.00268 348 -0.0708 -0.00214 349 0.0503 -0.00000 350 0.0827 -0.00000 351 0.0895 -0.00000 352 0.1151 -0.00000 353 0.1179 -0.00000 354 0.1457 -0.00000 355 0.1499 -0.00000 356 0.1611 -0.00000 357 0.3549 -0.00000 358 0.4674 -0.00000 359 0.4884 -0.00000 360 0.4899 -0.00000 361 0.5888 -0.00000 362 0.6220 -0.00000 363 0.6703 -0.00000 364 0.6766 -0.00000 365 0.7242 -0.00000 366 1.2932 0.00000 367 1.4148 0.00000 368 1.4325 0.00000 369 1.4808 0.00000 370 1.5833 0.00000 371 1.6584 0.00000 372 1.7112 0.00000 373 1.7826 0.00000 374 1.7984 0.00000 375 1.8192 0.00000 376 1.9241 0.00000 377 1.9705 0.00000 378 2.1298 0.00000 379 2.1369 0.00000 380 2.3114 0.00000 381 2.3213 0.00000 382 2.7736 0.00000 383 2.7961 0.00000 384 2.8140 0.00000 385 2.8497 0.00000 386 3.0321 0.00000 387 3.1026 0.00000 388 3.3422 0.00000 389 3.3451 0.00000 390 3.3724 0.00000 391 3.3992 0.00000 392 3.7942 0.00000 393 3.8390 0.00000 394 3.9924 0.00000 395 4.0187 0.00000 396 4.0647 0.00000 397 4.1187 0.00000 398 4.1403 0.00000 399 4.2671 0.00000 400 4.2887 0.00000 401 4.5597 0.00000 402 5.0006 0.00000 403 5.0662 0.00000 404 5.0775 0.00000 405 5.1094 0.00000 406 5.2636 0.00000 407 5.2941 0.00000 408 5.3645 0.00000 409 5.4365 0.00000 410 5.4537 0.00000 411 5.4822 0.00000 412 5.5216 0.00000 413 5.5749 0.00000 414 5.7603 0.00000 415 5.7813 0.00000 416 5.8073 0.00000 417 5.8894 0.00000 418 5.9210 0.00000 419 5.9580 0.00000 420 5.9680 0.00000 421 6.0018 0.00000 422 6.0098 0.00000 423 6.0180 0.00000 424 6.0290 0.00000 425 6.0859 0.00000 426 6.1101 0.00000 427 6.1859 0.00000 428 6.2738 0.00000 429 6.3739 0.00000 430 6.4536 0.00000 431 6.4960 0.00000 432 6.6268 0.00000 433 6.6708 0.00000 434 6.6816 0.00000 435 6.7369 0.00000 436 6.7873 0.00000 437 6.8047 0.00000 438 6.8459 0.00000 439 6.8664 0.00000 440 6.8899 0.00000 441 6.9174 0.00000 442 6.9615 0.00000 443 6.9701 0.00000 444 7.0476 0.00000 445 7.0909 0.00000 446 7.1677 0.00000 447 7.2085 0.00000 448 7.3858 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5963 1.00000 2 -21.2664 1.00000 3 -20.8878 1.00000 4 -19.9718 1.00000 5 -11.8321 1.00000 6 -9.7638 1.00000 7 -9.5416 1.00000 8 -8.8647 1.00000 9 -8.7054 1.00000 10 -8.2549 1.00000 11 -8.2531 1.00000 12 -8.1859 1.00000 13 -7.5497 1.00000 14 -7.3657 1.00000 15 -7.3639 1.00000 16 -7.2360 1.00000 17 -7.1859 1.00000 18 -7.0630 1.00000 19 -7.0355 1.00000 20 -7.0274 1.00000 21 -7.0219 1.00000 22 -7.0157 1.00000 23 -6.8501 1.00000 24 -6.8477 1.00000 25 -6.7928 1.00000 26 -6.6957 1.00000 27 -6.6911 1.00000 28 -6.6879 1.00000 29 -6.6544 1.00000 30 -6.6250 1.00000 31 -6.6240 1.00000 32 -6.5459 1.00000 33 -6.5231 1.00000 34 -6.5112 1.00000 35 -6.4739 1.00000 36 -6.4085 1.00000 37 -6.4074 1.00000 38 -6.3914 1.00000 39 -6.3032 1.00000 40 -6.2894 1.00000 41 -6.2888 1.00000 42 -6.2632 1.00000 43 -6.2611 1.00000 44 -6.1548 1.00000 45 -6.1499 1.00000 46 -6.1352 1.00000 47 -6.0946 1.00000 48 -6.0550 1.00000 49 -6.0418 1.00000 50 -5.9830 1.00000 51 -5.9794 1.00000 52 -5.9586 1.00000 53 -5.9499 1.00000 54 -5.9329 1.00000 55 -5.9240 1.00000 56 -5.9101 1.00000 57 -5.8990 1.00000 58 -5.8902 1.00000 59 -5.8878 1.00000 60 -5.8831 1.00000 61 -5.8733 1.00000 62 -5.8705 1.00000 63 -5.8680 1.00000 64 -5.7974 1.00000 65 -5.7887 1.00000 66 -5.7205 1.00000 67 -5.7177 1.00000 68 -5.6569 1.00000 69 -5.6363 1.00000 70 -5.6196 1.00000 71 -5.5518 1.00000 72 -5.5414 1.00000 73 -5.5304 1.00000 74 -5.5276 1.00000 75 -5.4630 1.00000 76 -5.4596 1.00000 77 -5.3883 1.00000 78 -5.3384 1.00000 79 -5.3040 1.00000 80 -5.2220 1.00000 81 -5.2055 1.00000 82 -5.1624 1.00000 83 -5.1580 1.00000 84 -5.1149 1.00000 85 -5.1085 1.00000 86 -5.0839 1.00000 87 -5.0156 1.00000 88 -5.0074 1.00000 89 -4.9874 1.00000 90 -4.9787 1.00000 91 -4.9468 1.00000 92 -4.9407 1.00000 93 -4.9263 1.00000 94 -4.9095 1.00000 95 -4.8947 1.00000 96 -4.8646 1.00000 97 -4.8156 1.00000 98 -4.8123 1.00000 99 -4.7571 1.00000 100 -4.7526 1.00000 101 -4.7113 1.00000 102 -4.7078 1.00000 103 -4.6887 1.00000 104 -4.6772 1.00000 105 -4.6753 1.00000 106 -4.6360 1.00000 107 -4.6316 1.00000 108 -4.5618 1.00000 109 -4.5561 1.00000 110 -4.5257 1.00000 111 -4.5215 1.00000 112 -4.4943 1.00000 113 -4.4848 1.00000 114 -4.4416 1.00000 115 -4.4387 1.00000 116 -4.4068 1.00000 117 -4.3068 1.00000 118 -4.3007 1.00000 119 -4.2984 1.00000 120 -4.2646 1.00000 121 -4.2586 1.00000 122 -4.2032 1.00000 123 -4.1858 1.00000 124 -4.1302 1.00000 125 -4.1076 1.00000 126 -4.1003 1.00000 127 -4.0978 1.00000 128 -4.0671 1.00000 129 -4.0615 1.00000 130 -4.0269 1.00000 131 -4.0062 1.00000 132 -3.9921 1.00000 133 -3.9892 1.00000 134 -3.9837 1.00000 135 -3.9674 1.00000 136 -3.9459 1.00000 137 -3.9196 1.00000 138 -3.9113 1.00000 139 -3.8917 1.00000 140 -3.8751 1.00000 141 -3.8679 1.00000 142 -3.8571 1.00000 143 -3.8237 1.00000 144 -3.8034 1.00000 145 -3.7807 1.00000 146 -3.7057 1.00000 147 -3.7027 1.00000 148 -3.6940 1.00000 149 -3.6888 1.00000 150 -3.6822 1.00000 151 -3.6731 1.00000 152 -3.6490 1.00000 153 -3.6334 1.00000 154 -3.6024 1.00000 155 -3.5935 1.00000 156 -3.5715 1.00000 157 -3.5591 1.00000 158 -3.5489 1.00000 159 -3.5327 1.00000 160 -3.5139 1.00000 161 -3.4841 1.00000 162 -3.4785 1.00000 163 -3.4739 1.00000 164 -3.4691 1.00000 165 -3.4599 1.00000 166 -3.4386 1.00000 167 -3.4277 1.00000 168 -3.4162 1.00000 169 -3.4030 1.00000 170 -3.3607 1.00000 171 -3.3554 1.00000 172 -3.3490 1.00000 173 -3.3268 1.00000 174 -3.3187 1.00000 175 -3.3154 1.00000 176 -3.3045 1.00000 177 -3.2927 1.00000 178 -3.2799 1.00000 179 -3.2748 1.00000 180 -3.2608 1.00000 181 -3.2439 1.00000 182 -3.2249 1.00000 183 -3.1983 1.00000 184 -3.1903 1.00000 185 -3.1754 1.00000 186 -3.1677 1.00000 187 -3.1592 1.00000 188 -3.1434 1.00000 189 -3.1382 1.00000 190 -3.1279 1.00000 191 -3.1213 1.00000 192 -3.1181 1.00000 193 -3.1153 1.00000 194 -3.0973 1.00000 195 -3.0871 1.00000 196 -3.0784 1.00000 197 -3.0752 1.00000 198 -3.0312 1.00000 199 -3.0133 1.00000 200 -2.9331 1.00000 201 -2.9150 1.00000 202 -2.9001 1.00000 203 -2.8527 1.00000 204 -2.8384 1.00000 205 -2.8239 1.00000 206 -2.8089 1.00000 207 -2.7985 1.00000 208 -2.7807 1.00000 209 -2.7345 1.00000 210 -2.7198 1.00000 211 -2.6979 1.00000 212 -2.6904 1.00000 213 -2.6692 1.00000 214 -2.6494 1.00000 215 -2.6236 1.00000 216 -2.5366 1.00000 217 -2.5280 1.00000 218 -2.5211 1.00000 219 -2.5181 1.00000 220 -2.5093 1.00000 221 -2.4707 1.00000 222 -2.3646 1.00000 223 -2.3620 1.00000 224 -2.3574 1.00000 225 -2.3550 1.00000 226 -2.3503 1.00000 227 -2.3465 1.00000 228 -2.3417 1.00000 229 -2.3306 1.00000 230 -2.3186 1.00000 231 -2.3175 1.00000 232 -2.2964 1.00000 233 -2.2785 1.00000 234 -2.2607 1.00000 235 -2.2538 1.00000 236 -2.2419 1.00000 237 -2.2300 1.00000 238 -2.1500 1.00000 239 -2.1459 1.00000 240 -2.1433 1.00000 241 -2.1367 1.00000 242 -2.0953 1.00000 243 -2.0838 1.00000 244 -2.0598 1.00000 245 -1.9966 1.00000 246 -1.9709 1.00000 247 -1.9475 1.00000 248 -1.9324 1.00000 249 -1.9141 1.00000 250 -1.8991 1.00000 251 -1.8802 1.00000 252 -1.8731 1.00000 253 -1.7930 1.00000 254 -1.7831 1.00000 255 -1.7662 1.00000 256 -1.7531 1.00000 257 -1.6919 1.00000 258 -1.6879 1.00000 259 -1.6072 1.00000 260 -1.5852 1.00000 261 -1.5824 1.00000 262 -1.5586 1.00000 263 -1.5509 1.00000 264 -1.5399 1.00000 265 -1.5387 1.00000 266 -1.4948 1.00000 267 -1.4818 1.00000 268 -1.4113 1.00000 269 -1.3966 1.00000 270 -1.3756 1.00000 271 -1.3724 1.00000 272 -1.3644 1.00000 273 -1.3539 1.00000 274 -1.3265 1.00000 275 -1.3155 1.00000 276 -1.2967 1.00000 277 -1.2910 1.00000 278 -1.2889 1.00000 279 -1.2841 1.00000 280 -1.2722 1.00000 281 -1.2520 1.00000 282 -1.2448 1.00000 283 -1.2286 1.00000 284 -1.2174 1.00000 285 -1.1884 1.00000 286 -1.1709 1.00000 287 -1.1590 1.00000 288 -1.1382 1.00000 289 -1.1287 1.00000 290 -1.0868 1.00000 291 -1.0809 1.00000 292 -1.0400 1.00000 293 -1.0222 1.00000 294 -1.0213 1.00000 295 -1.0128 1.00000 296 -1.0079 1.00000 297 -0.9856 1.00000 298 -0.8607 1.00000 299 -0.8543 1.00000 300 -0.8212 1.00000 301 -0.8065 1.00000 302 -0.7984 1.00000 303 -0.7922 1.00000 304 -0.7514 1.00000 305 -0.7447 1.00000 306 -0.7413 1.00000 307 -0.6896 1.00000 308 -0.6799 1.00000 309 -0.6652 1.00000 310 -0.6290 1.00000 311 -0.6190 1.00000 312 -0.6146 1.00000 313 -0.5990 1.00000 314 -0.5649 1.00000 315 -0.5529 1.00000 316 -0.5493 1.00000 317 -0.5085 1.00000 318 -0.4968 1.00000 319 -0.4958 1.00000 320 -0.4826 1.00000 321 -0.4387 1.00000 322 -0.4329 1.00000 323 -0.4030 1.00000 324 -0.3962 1.00000 325 -0.3751 1.00000 326 -0.3728 1.00000 327 -0.3670 1.00000 328 -0.3563 1.00001 329 -0.3527 1.00002 330 -0.3230 1.00048 331 -0.3151 1.00102 332 -0.3111 1.00146 333 -0.3053 1.00237 334 -0.3017 1.00315 335 -0.2923 1.00628 336 -0.2783 1.01471 337 -0.2017 0.71238 338 -0.1823 0.39339 339 -0.1772 0.31167 340 -0.1724 0.24049 341 -0.1248 -0.03507 342 -0.1191 -0.03207 343 -0.1133 -0.02733 344 -0.1077 -0.02218 345 -0.1055 -0.02019 346 -0.0985 -0.01429 347 -0.0729 -0.00253 348 -0.0710 -0.00216 349 0.0516 -0.00000 350 0.0808 -0.00000 351 0.0902 -0.00000 352 0.1191 -0.00000 353 0.1212 -0.00000 354 0.1474 -0.00000 355 0.1512 -0.00000 356 0.1616 -0.00000 357 0.3541 -0.00000 358 0.4676 -0.00000 359 0.4884 -0.00000 360 0.4907 -0.00000 361 0.5925 -0.00000 362 0.6195 -0.00000 363 0.6711 -0.00000 364 0.6810 -0.00000 365 0.7311 -0.00000 366 1.3008 0.00000 367 1.4173 0.00000 368 1.4300 0.00000 369 1.4984 0.00000 370 1.5849 0.00000 371 1.6338 0.00000 372 1.7100 0.00000 373 1.7742 0.00000 374 1.7966 0.00000 375 1.8046 0.00000 376 1.9251 0.00000 377 1.9934 0.00000 378 2.1227 0.00000 379 2.1374 0.00000 380 2.3091 0.00000 381 2.3175 0.00000 382 2.7792 0.00000 383 2.7951 0.00000 384 2.8142 0.00000 385 2.8505 0.00000 386 3.0259 0.00000 387 3.0945 0.00000 388 3.3432 0.00000 389 3.3447 0.00000 390 3.3710 0.00000 391 3.4037 0.00000 392 3.8031 0.00000 393 3.8308 0.00000 394 3.9926 0.00000 395 4.0045 0.00000 396 4.0721 0.00000 397 4.1197 0.00000 398 4.1430 0.00000 399 4.2721 0.00000 400 4.2887 0.00000 401 4.6240 0.00000 402 4.9032 0.00000 403 5.0599 0.00000 404 5.0782 0.00000 405 5.1030 0.00000 406 5.2513 0.00000 407 5.2902 0.00000 408 5.3767 0.00000 409 5.4395 0.00000 410 5.4570 0.00000 411 5.4941 0.00000 412 5.5280 0.00000 413 5.6036 0.00000 414 5.7568 0.00000 415 5.7790 0.00000 416 5.8045 0.00000 417 5.8881 0.00000 418 5.9413 0.00000 419 5.9674 0.00000 420 5.9955 0.00000 421 6.0039 0.00000 422 6.0115 0.00000 423 6.0161 0.00000 424 6.0341 0.00000 425 6.0875 0.00000 426 6.1199 0.00000 427 6.1823 0.00000 428 6.2423 0.00000 429 6.3653 0.00000 430 6.4337 0.00000 431 6.4781 0.00000 432 6.6242 0.00000 433 6.6729 0.00000 434 6.6978 0.00000 435 6.7603 0.00000 436 6.7864 0.00000 437 6.7938 0.00000 438 6.8320 0.00000 439 6.8704 0.00000 440 6.8955 0.00000 441 6.9413 0.00000 442 6.9649 0.00000 443 6.9760 0.00000 444 7.0462 0.00000 445 7.0854 0.00000 446 7.1180 0.00000 447 7.2321 0.00000 448 7.3119 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5963 1.00000 2 -21.2664 1.00000 3 -20.8878 1.00000 4 -19.9718 1.00000 5 -11.8321 1.00000 6 -9.7641 1.00000 7 -9.5416 1.00000 8 -8.8660 1.00000 9 -8.7040 1.00000 10 -8.2545 1.00000 11 -8.2531 1.00000 12 -8.1857 1.00000 13 -7.5496 1.00000 14 -7.3643 1.00000 15 -7.3627 1.00000 16 -7.2397 1.00000 17 -7.1850 1.00000 18 -7.0637 1.00000 19 -7.0360 1.00000 20 -7.0317 1.00000 21 -7.0218 1.00000 22 -7.0169 1.00000 23 -6.8487 1.00000 24 -6.8461 1.00000 25 -6.7927 1.00000 26 -6.6953 1.00000 27 -6.6923 1.00000 28 -6.6884 1.00000 29 -6.6511 1.00000 30 -6.6240 1.00000 31 -6.6226 1.00000 32 -6.5488 1.00000 33 -6.5222 1.00000 34 -6.5182 1.00000 35 -6.4694 1.00000 36 -6.4100 1.00000 37 -6.4076 1.00000 38 -6.3873 1.00000 39 -6.3005 1.00000 40 -6.2924 1.00000 41 -6.2890 1.00000 42 -6.2642 1.00000 43 -6.2614 1.00000 44 -6.1553 1.00000 45 -6.1524 1.00000 46 -6.1350 1.00000 47 -6.0936 1.00000 48 -6.0577 1.00000 49 -6.0410 1.00000 50 -5.9765 1.00000 51 -5.9751 1.00000 52 -5.9590 1.00000 53 -5.9468 1.00000 54 -5.9329 1.00000 55 -5.9249 1.00000 56 -5.9056 1.00000 57 -5.8999 1.00000 58 -5.8896 1.00000 59 -5.8850 1.00000 60 -5.8848 1.00000 61 -5.8729 1.00000 62 -5.8722 1.00000 63 -5.8696 1.00000 64 -5.7965 1.00000 65 -5.7895 1.00000 66 -5.7208 1.00000 67 -5.7173 1.00000 68 -5.6563 1.00000 69 -5.6383 1.00000 70 -5.6204 1.00000 71 -5.5509 1.00000 72 -5.5402 1.00000 73 -5.5305 1.00000 74 -5.5280 1.00000 75 -5.4648 1.00000 76 -5.4623 1.00000 77 -5.3866 1.00000 78 -5.3354 1.00000 79 -5.3054 1.00000 80 -5.2265 1.00000 81 -5.2031 1.00000 82 -5.1634 1.00000 83 -5.1529 1.00000 84 -5.1103 1.00000 85 -5.1062 1.00000 86 -5.0922 1.00000 87 -5.0127 1.00000 88 -5.0029 1.00000 89 -4.9912 1.00000 90 -4.9774 1.00000 91 -4.9455 1.00000 92 -4.9433 1.00000 93 -4.9283 1.00000 94 -4.9076 1.00000 95 -4.9038 1.00000 96 -4.8626 1.00000 97 -4.8186 1.00000 98 -4.8118 1.00000 99 -4.7589 1.00000 100 -4.7494 1.00000 101 -4.7100 1.00000 102 -4.7067 1.00000 103 -4.6866 1.00000 104 -4.6778 1.00000 105 -4.6728 1.00000 106 -4.6400 1.00000 107 -4.6342 1.00000 108 -4.5609 1.00000 109 -4.5556 1.00000 110 -4.5292 1.00000 111 -4.5231 1.00000 112 -4.4944 1.00000 113 -4.4808 1.00000 114 -4.4421 1.00000 115 -4.4398 1.00000 116 -4.4056 1.00000 117 -4.3087 1.00000 118 -4.3039 1.00000 119 -4.3013 1.00000 120 -4.2643 1.00000 121 -4.2535 1.00000 122 -4.2037 1.00000 123 -4.1860 1.00000 124 -4.1325 1.00000 125 -4.1093 1.00000 126 -4.0964 1.00000 127 -4.0878 1.00000 128 -4.0696 1.00000 129 -4.0589 1.00000 130 -4.0125 1.00000 131 -3.9997 1.00000 132 -3.9910 1.00000 133 -3.9892 1.00000 134 -3.9758 1.00000 135 -3.9735 1.00000 136 -3.9287 1.00000 137 -3.9190 1.00000 138 -3.9129 1.00000 139 -3.8986 1.00000 140 -3.8837 1.00000 141 -3.8761 1.00000 142 -3.8674 1.00000 143 -3.8281 1.00000 144 -3.8061 1.00000 145 -3.7911 1.00000 146 -3.7062 1.00000 147 -3.6941 1.00000 148 -3.6920 1.00000 149 -3.6833 1.00000 150 -3.6781 1.00000 151 -3.6721 1.00000 152 -3.6481 1.00000 153 -3.6149 1.00000 154 -3.6020 1.00000 155 -3.5903 1.00000 156 -3.5708 1.00000 157 -3.5660 1.00000 158 -3.5413 1.00000 159 -3.5293 1.00000 160 -3.5224 1.00000 161 -3.4952 1.00000 162 -3.4880 1.00000 163 -3.4798 1.00000 164 -3.4747 1.00000 165 -3.4701 1.00000 166 -3.4438 1.00000 167 -3.4376 1.00000 168 -3.4213 1.00000 169 -3.4153 1.00000 170 -3.3653 1.00000 171 -3.3590 1.00000 172 -3.3427 1.00000 173 -3.3408 1.00000 174 -3.3310 1.00000 175 -3.3184 1.00000 176 -3.3101 1.00000 177 -3.3008 1.00000 178 -3.2845 1.00000 179 -3.2773 1.00000 180 -3.2702 1.00000 181 -3.2496 1.00000 182 -3.2134 1.00000 183 -3.2041 1.00000 184 -3.1953 1.00000 185 -3.1721 1.00000 186 -3.1647 1.00000 187 -3.1584 1.00000 188 -3.1398 1.00000 189 -3.1239 1.00000 190 -3.1200 1.00000 191 -3.1173 1.00000 192 -3.1051 1.00000 193 -3.0981 1.00000 194 -3.0925 1.00000 195 -3.0865 1.00000 196 -3.0807 1.00000 197 -3.0719 1.00000 198 -3.0168 1.00000 199 -3.0089 1.00000 200 -2.9269 1.00000 201 -2.9196 1.00000 202 -2.9083 1.00000 203 -2.8477 1.00000 204 -2.8258 1.00000 205 -2.8218 1.00000 206 -2.8120 1.00000 207 -2.8028 1.00000 208 -2.7727 1.00000 209 -2.7295 1.00000 210 -2.7073 1.00000 211 -2.7038 1.00000 212 -2.6918 1.00000 213 -2.6676 1.00000 214 -2.6621 1.00000 215 -2.6368 1.00000 216 -2.5373 1.00000 217 -2.5312 1.00000 218 -2.5233 1.00000 219 -2.5111 1.00000 220 -2.4980 1.00000 221 -2.4746 1.00000 222 -2.3643 1.00000 223 -2.3618 1.00000 224 -2.3599 1.00000 225 -2.3575 1.00000 226 -2.3502 1.00000 227 -2.3432 1.00000 228 -2.3374 1.00000 229 -2.3326 1.00000 230 -2.3279 1.00000 231 -2.3187 1.00000 232 -2.3007 1.00000 233 -2.2827 1.00000 234 -2.2528 1.00000 235 -2.2469 1.00000 236 -2.2415 1.00000 237 -2.2289 1.00000 238 -2.1579 1.00000 239 -2.1506 1.00000 240 -2.1360 1.00000 241 -2.1340 1.00000 242 -2.0948 1.00000 243 -2.0775 1.00000 244 -2.0670 1.00000 245 -1.9966 1.00000 246 -1.9748 1.00000 247 -1.9427 1.00000 248 -1.9378 1.00000 249 -1.9010 1.00000 250 -1.8921 1.00000 251 -1.8866 1.00000 252 -1.8736 1.00000 253 -1.7896 1.00000 254 -1.7835 1.00000 255 -1.7639 1.00000 256 -1.7541 1.00000 257 -1.6894 1.00000 258 -1.6874 1.00000 259 -1.5996 1.00000 260 -1.5907 1.00000 261 -1.5881 1.00000 262 -1.5587 1.00000 263 -1.5556 1.00000 264 -1.5398 1.00000 265 -1.5338 1.00000 266 -1.4958 1.00000 267 -1.4835 1.00000 268 -1.4098 1.00000 269 -1.3929 1.00000 270 -1.3802 1.00000 271 -1.3743 1.00000 272 -1.3693 1.00000 273 -1.3617 1.00000 274 -1.3187 1.00000 275 -1.3169 1.00000 276 -1.3000 1.00000 277 -1.2903 1.00000 278 -1.2870 1.00000 279 -1.2798 1.00000 280 -1.2748 1.00000 281 -1.2484 1.00000 282 -1.2435 1.00000 283 -1.2348 1.00000 284 -1.2140 1.00000 285 -1.1894 1.00000 286 -1.1748 1.00000 287 -1.1578 1.00000 288 -1.1380 1.00000 289 -1.1193 1.00000 290 -1.0840 1.00000 291 -1.0813 1.00000 292 -1.0358 1.00000 293 -1.0240 1.00000 294 -1.0201 1.00000 295 -1.0139 1.00000 296 -1.0067 1.00000 297 -0.9917 1.00000 298 -0.8590 1.00000 299 -0.8533 1.00000 300 -0.8318 1.00000 301 -0.8101 1.00000 302 -0.7998 1.00000 303 -0.7936 1.00000 304 -0.7570 1.00000 305 -0.7478 1.00000 306 -0.7359 1.00000 307 -0.6918 1.00000 308 -0.6812 1.00000 309 -0.6602 1.00000 310 -0.6308 1.00000 311 -0.6175 1.00000 312 -0.6159 1.00000 313 -0.5986 1.00000 314 -0.5654 1.00000 315 -0.5526 1.00000 316 -0.5497 1.00000 317 -0.5056 1.00000 318 -0.4992 1.00000 319 -0.4932 1.00000 320 -0.4881 1.00000 321 -0.4412 1.00000 322 -0.4323 1.00000 323 -0.3996 1.00000 324 -0.3977 1.00000 325 -0.3784 1.00000 326 -0.3743 1.00000 327 -0.3690 1.00000 328 -0.3612 1.00001 329 -0.3527 1.00002 330 -0.3209 1.00059 331 -0.3159 1.00095 332 -0.3076 1.00196 333 -0.3049 1.00244 334 -0.2931 1.00594 335 -0.2851 1.01003 336 -0.2766 1.01610 337 -0.1921 0.55778 338 -0.1768 0.30423 339 -0.1746 0.27155 340 -0.1666 0.16315 341 -0.1195 -0.03232 342 -0.1146 -0.02846 343 -0.1067 -0.02128 344 -0.1040 -0.01886 345 -0.1017 -0.01687 346 -0.1003 -0.01567 347 -0.0727 -0.00250 348 -0.0709 -0.00216 349 0.0619 -0.00000 350 0.0784 -0.00000 351 0.0898 -0.00000 352 0.1097 -0.00000 353 0.1103 -0.00000 354 0.1428 -0.00000 355 0.1451 -0.00000 356 0.1612 -0.00000 357 0.3524 -0.00000 358 0.4724 -0.00000 359 0.4887 -0.00000 360 0.4891 -0.00000 361 0.5883 -0.00000 362 0.6149 -0.00000 363 0.6712 -0.00000 364 0.6780 -0.00000 365 0.7329 -0.00000 366 1.2992 0.00000 367 1.4266 0.00000 368 1.4290 0.00000 369 1.4984 0.00000 370 1.5492 0.00000 371 1.6507 0.00000 372 1.7271 0.00000 373 1.7674 0.00000 374 1.7965 0.00000 375 1.7996 0.00000 376 1.9427 0.00000 377 1.9991 0.00000 378 2.1213 0.00000 379 2.1264 0.00000 380 2.3047 0.00000 381 2.3137 0.00000 382 2.7813 0.00000 383 2.7996 0.00000 384 2.8214 0.00000 385 2.8351 0.00000 386 3.0189 0.00000 387 3.0893 0.00000 388 3.3429 0.00000 389 3.3476 0.00000 390 3.3713 0.00000 391 3.3987 0.00000 392 3.8052 0.00000 393 3.8299 0.00000 394 3.9734 0.00000 395 4.0316 0.00000 396 4.0619 0.00000 397 4.1186 0.00000 398 4.1265 0.00000 399 4.2716 0.00000 400 4.2936 0.00000 401 4.5993 0.00000 402 4.9561 0.00000 403 5.0428 0.00000 404 5.0792 0.00000 405 5.1206 0.00000 406 5.2721 0.00000 407 5.2887 0.00000 408 5.3526 0.00000 409 5.4429 0.00000 410 5.4772 0.00000 411 5.4845 0.00000 412 5.5220 0.00000 413 5.5919 0.00000 414 5.7561 0.00000 415 5.7773 0.00000 416 5.8110 0.00000 417 5.8755 0.00000 418 5.9318 0.00000 419 5.9576 0.00000 420 5.9812 0.00000 421 6.0066 0.00000 422 6.0125 0.00000 423 6.0213 0.00000 424 6.0388 0.00000 425 6.0790 0.00000 426 6.1225 0.00000 427 6.1403 0.00000 428 6.2493 0.00000 429 6.3802 0.00000 430 6.4655 0.00000 431 6.5018 0.00000 432 6.6129 0.00000 433 6.6741 0.00000 434 6.7066 0.00000 435 6.7498 0.00000 436 6.7923 0.00000 437 6.8060 0.00000 438 6.8272 0.00000 439 6.8386 0.00000 440 6.8892 0.00000 441 6.9307 0.00000 442 6.9615 0.00000 443 6.9891 0.00000 444 7.0359 0.00000 445 7.1101 0.00000 446 7.1992 0.00000 447 7.2478 0.00000 448 7.4059 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5964 1.00000 2 -21.2665 1.00000 3 -20.8879 1.00000 4 -19.9718 1.00000 5 -11.8321 1.00000 6 -9.7621 1.00000 7 -9.0861 1.00000 8 -9.0781 1.00000 9 -9.0747 1.00000 10 -8.7043 1.00000 11 -7.7485 1.00000 12 -7.7398 1.00000 13 -7.7342 1.00000 14 -7.3834 1.00000 15 -7.3813 1.00000 16 -7.3792 1.00000 17 -7.1698 1.00000 18 -6.9206 1.00000 19 -6.9125 1.00000 20 -6.9081 1.00000 21 -6.9032 1.00000 22 -6.9012 1.00000 23 -6.8996 1.00000 24 -6.7288 1.00000 25 -6.6414 1.00000 26 -6.6255 1.00000 27 -6.6188 1.00000 28 -6.6094 1.00000 29 -6.6073 1.00000 30 -6.6046 1.00000 31 -6.5490 1.00000 32 -6.5466 1.00000 33 -6.5445 1.00000 34 -6.5438 1.00000 35 -6.5398 1.00000 36 -6.5381 1.00000 37 -6.4906 1.00000 38 -6.4055 1.00000 39 -6.4025 1.00000 40 -6.3957 1.00000 41 -6.3944 1.00000 42 -6.3902 1.00000 43 -6.3864 1.00000 44 -6.3473 1.00000 45 -6.3430 1.00000 46 -6.3385 1.00000 47 -6.1025 1.00000 48 -6.1014 1.00000 49 -6.0981 1.00000 50 -6.0970 1.00000 51 -6.0949 1.00000 52 -6.0933 1.00000 53 -5.9789 1.00000 54 -5.9724 1.00000 55 -5.9692 1.00000 56 -5.9253 1.00000 57 -5.9070 1.00000 58 -5.9020 1.00000 59 -5.8982 1.00000 60 -5.8957 1.00000 61 -5.8936 1.00000 62 -5.6488 1.00000 63 -5.6207 1.00000 64 -5.6168 1.00000 65 -5.6015 1.00000 66 -5.5994 1.00000 67 -5.5957 1.00000 68 -5.5931 1.00000 69 -5.5922 1.00000 70 -5.5849 1.00000 71 -5.5675 1.00000 72 -5.5573 1.00000 73 -5.5542 1.00000 74 -5.4815 1.00000 75 -5.4645 1.00000 76 -5.4580 1.00000 77 -5.4529 1.00000 78 -5.4512 1.00000 79 -5.4479 1.00000 80 -5.3670 1.00000 81 -5.3318 1.00000 82 -5.3292 1.00000 83 -5.2679 1.00000 84 -5.1165 1.00000 85 -5.1152 1.00000 86 -5.1028 1.00000 87 -5.0134 1.00000 88 -4.9856 1.00000 89 -4.9829 1.00000 90 -4.9771 1.00000 91 -4.9756 1.00000 92 -4.9697 1.00000 93 -4.9581 1.00000 94 -4.9536 1.00000 95 -4.9494 1.00000 96 -4.9425 1.00000 97 -4.9257 1.00000 98 -4.8828 1.00000 99 -4.8331 1.00000 100 -4.8326 1.00000 101 -4.8303 1.00000 102 -4.7218 1.00000 103 -4.6476 1.00000 104 -4.6435 1.00000 105 -4.6318 1.00000 106 -4.6281 1.00000 107 -4.6247 1.00000 108 -4.6160 1.00000 109 -4.6085 1.00000 110 -4.4902 1.00000 111 -4.4859 1.00000 112 -4.4826 1.00000 113 -4.3749 1.00000 114 -4.3687 1.00000 115 -4.3618 1.00000 116 -4.2756 1.00000 117 -4.2670 1.00000 118 -4.2598 1.00000 119 -4.2585 1.00000 120 -4.2519 1.00000 121 -4.2483 1.00000 122 -4.2444 1.00000 123 -4.2409 1.00000 124 -4.2368 1.00000 125 -4.2330 1.00000 126 -4.2320 1.00000 127 -4.2208 1.00000 128 -4.0663 1.00000 129 -3.9646 1.00000 130 -3.9623 1.00000 131 -3.9528 1.00000 132 -3.9396 1.00000 133 -3.9266 1.00000 134 -3.9232 1.00000 135 -3.9195 1.00000 136 -3.9142 1.00000 137 -3.8710 1.00000 138 -3.8647 1.00000 139 -3.8530 1.00000 140 -3.8001 1.00000 141 -3.7937 1.00000 142 -3.7899 1.00000 143 -3.7787 1.00000 144 -3.7744 1.00000 145 -3.7642 1.00000 146 -3.7195 1.00000 147 -3.6893 1.00000 148 -3.6814 1.00000 149 -3.6772 1.00000 150 -3.6733 1.00000 151 -3.6711 1.00000 152 -3.6668 1.00000 153 -3.6602 1.00000 154 -3.6459 1.00000 155 -3.6223 1.00000 156 -3.6096 1.00000 157 -3.6049 1.00000 158 -3.5984 1.00000 159 -3.5904 1.00000 160 -3.5738 1.00000 161 -3.5583 1.00000 162 -3.5347 1.00000 163 -3.5253 1.00000 164 -3.4929 1.00000 165 -3.4723 1.00000 166 -3.4662 1.00000 167 -3.4232 1.00000 168 -3.3971 1.00000 169 -3.3953 1.00000 170 -3.3922 1.00000 171 -3.3866 1.00000 172 -3.3818 1.00000 173 -3.3751 1.00000 174 -3.3732 1.00000 175 -3.3708 1.00000 176 -3.3534 1.00000 177 -3.3400 1.00000 178 -3.3330 1.00000 179 -3.3141 1.00000 180 -3.3020 1.00000 181 -3.2976 1.00000 182 -3.2896 1.00000 183 -3.2536 1.00000 184 -3.2469 1.00000 185 -3.2406 1.00000 186 -3.2321 1.00000 187 -3.2155 1.00000 188 -3.2013 1.00000 189 -3.1924 1.00000 190 -3.1467 1.00000 191 -3.1350 1.00000 192 -3.0853 1.00000 193 -3.0696 1.00000 194 -3.0655 1.00000 195 -3.0608 1.00000 196 -3.0486 1.00000 197 -2.9648 1.00000 198 -2.9563 1.00000 199 -2.9503 1.00000 200 -2.9393 1.00000 201 -2.9294 1.00000 202 -2.9195 1.00000 203 -2.8829 1.00000 204 -2.8770 1.00000 205 -2.8289 1.00000 206 -2.7898 1.00000 207 -2.7686 1.00000 208 -2.7647 1.00000 209 -2.7160 1.00000 210 -2.6693 1.00000 211 -2.6625 1.00000 212 -2.6532 1.00000 213 -2.6440 1.00000 214 -2.4015 1.00000 215 -2.3945 1.00000 216 -2.3804 1.00000 217 -2.3165 1.00000 218 -2.3087 1.00000 219 -2.3066 1.00000 220 -2.3021 1.00000 221 -2.3006 1.00000 222 -2.2986 1.00000 223 -2.2726 1.00000 224 -2.2679 1.00000 225 -2.2614 1.00000 226 -2.2187 1.00000 227 -2.2143 1.00000 228 -2.2050 1.00000 229 -2.1994 1.00000 230 -2.1675 1.00000 231 -2.1569 1.00000 232 -2.1519 1.00000 233 -2.1479 1.00000 234 -2.1458 1.00000 235 -2.1424 1.00000 236 -2.1277 1.00000 237 -2.1204 1.00000 238 -2.1075 1.00000 239 -2.0379 1.00000 240 -2.0326 1.00000 241 -2.0267 1.00000 242 -2.0226 1.00000 243 -2.0161 1.00000 244 -2.0121 1.00000 245 -1.9977 1.00000 246 -1.9831 1.00000 247 -1.9200 1.00000 248 -1.8921 1.00000 249 -1.8887 1.00000 250 -1.8805 1.00000 251 -1.8749 1.00000 252 -1.8697 1.00000 253 -1.8589 1.00000 254 -1.8543 1.00000 255 -1.8464 1.00000 256 -1.8311 1.00000 257 -1.8259 1.00000 258 -1.7932 1.00000 259 -1.7884 1.00000 260 -1.7852 1.00000 261 -1.7584 1.00000 262 -1.5641 1.00000 263 -1.5469 1.00000 264 -1.4919 1.00000 265 -1.4467 1.00000 266 -1.4361 1.00000 267 -1.4278 1.00000 268 -1.3858 1.00000 269 -1.3841 1.00000 270 -1.3789 1.00000 271 -1.3747 1.00000 272 -1.3724 1.00000 273 -1.3568 1.00000 274 -1.2772 1.00000 275 -1.2715 1.00000 276 -1.2601 1.00000 277 -1.1761 1.00000 278 -1.1705 1.00000 279 -1.1683 1.00000 280 -1.1646 1.00000 281 -1.1625 1.00000 282 -1.1602 1.00000 283 -1.1496 1.00000 284 -1.1337 1.00000 285 -1.1093 1.00000 286 -1.0407 1.00000 287 -1.0348 1.00000 288 -1.0178 1.00000 289 -1.0114 1.00000 290 -1.0087 1.00000 291 -1.0039 1.00000 292 -1.0023 1.00000 293 -0.9954 1.00000 294 -0.9925 1.00000 295 -0.9881 1.00000 296 -0.9818 1.00000 297 -0.9703 1.00000 298 -0.9659 1.00000 299 -0.9607 1.00000 300 -0.9547 1.00000 301 -0.8991 1.00000 302 -0.8903 1.00000 303 -0.8534 1.00000 304 -0.8033 1.00000 305 -0.7156 1.00000 306 -0.7091 1.00000 307 -0.7069 1.00000 308 -0.7002 1.00000 309 -0.6946 1.00000 310 -0.6868 1.00000 311 -0.5992 1.00000 312 -0.5947 1.00000 313 -0.5914 1.00000 314 -0.5225 1.00000 315 -0.5187 1.00000 316 -0.5164 1.00000 317 -0.5160 1.00000 318 -0.5101 1.00000 319 -0.4996 1.00000 320 -0.4867 1.00000 321 -0.4807 1.00000 322 -0.4747 1.00000 323 -0.4275 1.00000 324 -0.4172 1.00000 325 -0.4164 1.00000 326 -0.4130 1.00000 327 -0.4113 1.00000 328 -0.4103 1.00000 329 -0.3728 1.00000 330 -0.3677 1.00000 331 -0.3653 1.00000 332 -0.3610 1.00001 333 -0.3567 1.00001 334 -0.3566 1.00001 335 -0.3498 1.00003 336 -0.3472 1.00003 337 -0.3427 1.00006 338 -0.3403 1.00008 339 -0.3348 1.00014 340 -0.3211 1.00058 341 -0.3151 1.00102 342 -0.2964 1.00471 343 -0.2592 1.03143 344 -0.0784 -0.00389 345 -0.0744 -0.00286 346 -0.0694 -0.00189 347 -0.0660 -0.00141 348 -0.0605 -0.00086 349 -0.0560 -0.00057 350 -0.0244 -0.00002 351 -0.0192 -0.00001 352 -0.0166 -0.00001 353 0.2649 -0.00000 354 0.2661 -0.00000 355 0.2734 -0.00000 356 0.2764 -0.00000 357 0.2788 -0.00000 358 0.2816 -0.00000 359 0.4939 -0.00000 360 0.4973 -0.00000 361 0.5030 -0.00000 362 0.5063 -0.00000 363 0.5085 -0.00000 364 0.5112 -0.00000 365 0.6127 -0.00000 366 0.6340 -0.00000 367 0.6561 -0.00000 368 1.0329 -0.00000 369 1.0554 -0.00000 370 1.1235 -0.00000 371 1.4513 0.00000 372 1.5384 0.00000 373 1.5465 0.00000 374 1.5507 0.00000 375 1.5671 0.00000 376 1.6227 0.00000 377 1.8001 0.00000 378 2.5935 0.00000 379 2.6061 0.00000 380 2.6499 0.00000 381 2.7185 0.00000 382 2.7496 0.00000 383 2.8079 0.00000 384 3.1145 0.00000 385 3.1177 0.00000 386 3.1237 0.00000 387 3.5865 0.00000 388 3.5937 0.00000 389 3.5998 0.00000 390 3.7730 0.00000 391 3.8209 0.00000 392 3.8340 0.00000 393 3.8456 0.00000 394 3.8737 0.00000 395 3.8939 0.00000 396 4.0541 0.00000 397 4.0625 0.00000 398 4.0873 0.00000 399 4.4568 0.00000 400 4.4652 0.00000 401 4.4818 0.00000 402 4.5772 0.00000 403 4.7162 0.00000 404 4.7616 0.00000 405 4.7703 0.00000 406 4.9881 0.00000 407 5.1382 0.00000 408 5.3009 0.00000 409 5.3809 0.00000 410 5.4110 0.00000 411 5.4417 0.00000 412 5.5236 0.00000 413 5.6969 0.00000 414 5.7538 0.00000 415 5.7811 0.00000 416 5.8025 0.00000 417 5.8782 0.00000 418 5.9114 0.00000 419 5.9306 0.00000 420 6.0120 0.00000 421 6.0548 0.00000 422 6.0671 0.00000 423 6.0933 0.00000 424 6.1889 0.00000 425 6.2443 0.00000 426 6.4050 0.00000 427 6.4290 0.00000 428 6.4540 0.00000 429 6.4770 0.00000 430 6.4884 0.00000 431 6.5083 0.00000 432 6.5239 0.00000 433 6.5583 0.00000 434 6.6073 0.00000 435 6.6572 0.00000 436 6.6778 0.00000 437 6.7407 0.00000 438 6.8446 0.00000 439 6.8982 0.00000 440 6.9826 0.00000 441 7.0324 0.00000 442 7.1913 0.00000 443 7.2645 0.00000 444 7.2854 0.00000 445 7.3574 0.00000 446 7.4422 0.00000 447 7.5331 0.00000 448 7.5692 0.00000 Fermi energy: -0.1886899954 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5964 1.00000 2 -21.2664 1.00000 3 -20.8879 1.00000 4 -19.9718 1.00000 5 -11.8322 1.00000 6 -9.8068 1.00000 7 -9.7422 1.00000 8 -8.7052 1.00000 9 -8.4253 1.00000 10 -7.9542 1.00000 11 -7.9504 1.00000 12 -7.9492 1.00000 13 -7.9481 1.00000 14 -7.9460 1.00000 15 -7.9416 1.00000 16 -7.3280 1.00000 17 -7.2678 1.00000 18 -7.1606 1.00000 19 -7.0212 1.00000 20 -7.0192 1.00000 21 -7.0162 1.00000 22 -6.8799 1.00000 23 -6.8765 1.00000 24 -6.8761 1.00000 25 -6.8723 1.00000 26 -6.8673 1.00000 27 -6.8588 1.00000 28 -6.8558 1.00000 29 -6.8550 1.00000 30 -6.8528 1.00000 31 -6.6832 1.00000 32 -6.5267 1.00000 33 -6.4158 1.00000 34 -6.4136 1.00000 35 -6.4134 1.00000 36 -6.1396 1.00000 37 -6.1164 1.00000 38 -6.1139 1.00000 39 -6.1105 1.00000 40 -6.1087 1.00000 41 -6.1066 1.00000 42 -6.1060 1.00000 43 -6.1031 1.00000 44 -6.1022 1.00000 45 -6.1008 1.00000 46 -6.0991 1.00000 47 -6.0961 1.00000 48 -6.0953 1.00000 49 -6.0923 1.00000 50 -6.0909 1.00000 51 -6.0115 1.00000 52 -6.0053 1.00000 53 -6.0040 1.00000 54 -5.9506 1.00000 55 -5.9476 1.00000 56 -5.9447 1.00000 57 -5.9426 1.00000 58 -5.9411 1.00000 59 -5.9384 1.00000 60 -5.7960 1.00000 61 -5.7541 1.00000 62 -5.7501 1.00000 63 -5.7469 1.00000 64 -5.7445 1.00000 65 -5.7396 1.00000 66 -5.6301 1.00000 67 -5.6267 1.00000 68 -5.6232 1.00000 69 -5.6216 1.00000 70 -5.6189 1.00000 71 -5.6173 1.00000 72 -5.3797 1.00000 73 -5.2776 1.00000 74 -5.2762 1.00000 75 -5.2735 1.00000 76 -5.2720 1.00000 77 -5.2705 1.00000 78 -5.2540 1.00000 79 -5.1843 1.00000 80 -5.1784 1.00000 81 -5.1602 1.00000 82 -5.1326 1.00000 83 -5.1242 1.00000 84 -5.1125 1.00000 85 -5.1097 1.00000 86 -5.1083 1.00000 87 -5.0973 1.00000 88 -5.0745 1.00000 89 -5.0719 1.00000 90 -5.0693 1.00000 91 -5.0681 1.00000 92 -5.0671 1.00000 93 -5.0530 1.00000 94 -4.9064 1.00000 95 -4.6751 1.00000 96 -4.6724 1.00000 97 -4.6625 1.00000 98 -4.6568 1.00000 99 -4.6555 1.00000 100 -4.6506 1.00000 101 -4.6136 1.00000 102 -4.6090 1.00000 103 -4.6069 1.00000 104 -4.6030 1.00000 105 -4.6007 1.00000 106 -4.5992 1.00000 107 -4.5973 1.00000 108 -4.5968 1.00000 109 -4.5953 1.00000 110 -4.5947 1.00000 111 -4.5884 1.00000 112 -4.5717 1.00000 113 -4.4781 1.00000 114 -4.4708 1.00000 115 -4.4676 1.00000 116 -4.4660 1.00000 117 -4.4634 1.00000 118 -4.4623 1.00000 119 -4.2216 1.00000 120 -4.2033 1.00000 121 -4.1817 1.00000 122 -4.1809 1.00000 123 -4.1763 1.00000 124 -4.1680 1.00000 125 -4.1651 1.00000 126 -4.1615 1.00000 127 -4.1582 1.00000 128 -4.0945 1.00000 129 -4.0921 1.00000 130 -4.0872 1.00000 131 -4.0516 1.00000 132 -4.0393 1.00000 133 -4.0275 1.00000 134 -4.0238 1.00000 135 -4.0183 1.00000 136 -4.0099 1.00000 137 -4.0091 1.00000 138 -3.9870 1.00000 139 -3.8780 1.00000 140 -3.8730 1.00000 141 -3.8723 1.00000 142 -3.8683 1.00000 143 -3.8643 1.00000 144 -3.8600 1.00000 145 -3.8544 1.00000 146 -3.8540 1.00000 147 -3.8395 1.00000 148 -3.7435 1.00000 149 -3.7413 1.00000 150 -3.6509 1.00000 151 -3.6443 1.00000 152 -3.6403 1.00000 153 -3.6371 1.00000 154 -3.6335 1.00000 155 -3.6286 1.00000 156 -3.5527 1.00000 157 -3.5509 1.00000 158 -3.5407 1.00000 159 -3.5271 1.00000 160 -3.3915 1.00000 161 -3.3872 1.00000 162 -3.3833 1.00000 163 -3.3820 1.00000 164 -3.3770 1.00000 165 -3.3768 1.00000 166 -3.3038 1.00000 167 -3.2814 1.00000 168 -3.2811 1.00000 169 -3.2730 1.00000 170 -3.2706 1.00000 171 -3.2662 1.00000 172 -3.2610 1.00000 173 -3.2522 1.00000 174 -3.2339 1.00000 175 -3.2141 1.00000 176 -3.2085 1.00000 177 -3.2040 1.00000 178 -3.1958 1.00000 179 -3.1952 1.00000 180 -3.1908 1.00000 181 -3.1878 1.00000 182 -3.1857 1.00000 183 -3.1842 1.00000 184 -3.1831 1.00000 185 -3.1795 1.00000 186 -3.1768 1.00000 187 -3.1766 1.00000 188 -3.1727 1.00000 189 -3.1686 1.00000 190 -3.1674 1.00000 191 -3.1623 1.00000 192 -3.1607 1.00000 193 -3.1575 1.00000 194 -3.1410 1.00000 195 -3.0644 1.00000 196 -3.0552 1.00000 197 -3.0484 1.00000 198 -3.0423 1.00000 199 -3.0402 1.00000 200 -3.0300 1.00000 201 -3.0121 1.00000 202 -2.9914 1.00000 203 -2.9885 1.00000 204 -2.9781 1.00000 205 -2.9732 1.00000 206 -2.9685 1.00000 207 -2.9239 1.00000 208 -2.9031 1.00000 209 -2.8894 1.00000 210 -2.8890 1.00000 211 -2.8821 1.00000 212 -2.8672 1.00000 213 -2.8609 1.00000 214 -2.8578 1.00000 215 -2.8470 1.00000 216 -2.7025 1.00000 217 -2.6228 1.00000 218 -2.5772 1.00000 219 -2.4864 1.00000 220 -2.4840 1.00000 221 -2.4775 1.00000 222 -2.4754 1.00000 223 -2.4719 1.00000 224 -2.4703 1.00000 225 -2.4208 1.00000 226 -2.4178 1.00000 227 -2.4124 1.00000 228 -2.4122 1.00000 229 -2.4098 1.00000 230 -2.3982 1.00000 231 -2.3601 1.00000 232 -2.3532 1.00000 233 -2.3492 1.00000 234 -2.2980 1.00000 235 -2.2820 1.00000 236 -2.2654 1.00000 237 -2.2130 1.00000 238 -2.2084 1.00000 239 -2.2072 1.00000 240 -2.2025 1.00000 241 -2.2023 1.00000 242 -2.1968 1.00000 243 -2.1268 1.00000 244 -2.1180 1.00000 245 -2.1168 1.00000 246 -2.1090 1.00000 247 -2.0945 1.00000 248 -2.0168 1.00000 249 -1.8376 1.00000 250 -1.8269 1.00000 251 -1.8216 1.00000 252 -1.8171 1.00000 253 -1.8157 1.00000 254 -1.8114 1.00000 255 -1.7778 1.00000 256 -1.7589 1.00000 257 -1.7423 1.00000 258 -1.7393 1.00000 259 -1.7343 1.00000 260 -1.7313 1.00000 261 -1.7302 1.00000 262 -1.7263 1.00000 263 -1.7045 1.00000 264 -1.7034 1.00000 265 -1.6992 1.00000 266 -1.6960 1.00000 267 -1.6951 1.00000 268 -1.6895 1.00000 269 -1.5327 1.00000 270 -1.5274 1.00000 271 -1.5226 1.00000 272 -1.5183 1.00000 273 -1.5145 1.00000 274 -1.5130 1.00000 275 -1.4737 1.00000 276 -1.4580 1.00000 277 -1.4568 1.00000 278 -1.4501 1.00000 279 -1.4455 1.00000 280 -1.4173 1.00000 281 -1.4114 1.00000 282 -1.4024 1.00000 283 -1.4011 1.00000 284 -1.3967 1.00000 285 -1.3839 1.00000 286 -1.3758 1.00000 287 -1.3673 1.00000 288 -1.2762 1.00000 289 -1.2520 1.00000 290 -1.2487 1.00000 291 -1.2443 1.00000 292 -1.2404 1.00000 293 -1.2330 1.00000 294 -1.2296 1.00000 295 -1.1343 1.00000 296 -1.1315 1.00000 297 -1.1278 1.00000 298 -0.9539 1.00000 299 -0.9456 1.00000 300 -0.9260 1.00000 301 -0.7299 1.00000 302 -0.7251 1.00000 303 -0.7219 1.00000 304 -0.7214 1.00000 305 -0.7179 1.00000 306 -0.7170 1.00000 307 -0.6578 1.00000 308 -0.6535 1.00000 309 -0.5813 1.00000 310 -0.5305 1.00000 311 -0.5258 1.00000 312 -0.5220 1.00000 313 -0.5195 1.00000 314 -0.5061 1.00000 315 -0.4723 1.00000 316 -0.4087 1.00000 317 -0.3974 1.00000 318 -0.3779 1.00000 319 -0.3213 1.00057 320 -0.3193 1.00069 321 -0.3179 1.00079 322 -0.2151 0.88520 323 -0.2017 0.71261 324 -0.1579 0.07273 325 -0.1570 0.06511 326 -0.1532 0.03704 327 -0.1514 0.02502 328 -0.1476 0.00450 329 -0.1448 -0.00747 330 -0.1426 -0.01514 331 -0.1417 -0.01766 332 -0.1405 -0.02101 333 -0.1333 -0.03299 334 -0.1319 -0.03410 335 -0.1252 -0.03516 336 -0.0892 -0.00825 337 -0.0882 -0.00772 338 -0.0850 -0.00624 339 0.0540 -0.00000 340 0.0738 -0.00000 341 0.0788 -0.00000 342 0.0891 -0.00000 343 0.0902 -0.00000 344 0.0929 -0.00000 345 0.0941 -0.00000 346 0.0992 -0.00000 347 0.1092 -0.00000 348 0.1115 -0.00000 349 0.1152 -0.00000 350 0.1176 -0.00000 351 0.1201 -0.00000 352 0.1219 -0.00000 353 0.1936 -0.00000 354 0.3974 -0.00000 355 0.3991 -0.00000 356 0.4005 -0.00000 357 0.4244 -0.00000 358 0.4246 -0.00000 359 0.4264 -0.00000 360 0.4805 -0.00000 361 0.7550 -0.00000 362 0.7657 -0.00000 363 0.7886 -0.00000 364 1.6130 0.00000 365 1.8782 0.00000 366 1.8801 0.00000 367 1.8803 0.00000 368 1.8813 0.00000 369 1.8827 0.00000 370 1.8860 0.00000 371 2.1603 0.00000 372 2.1791 0.00000 373 2.1909 0.00000 374 2.1969 0.00000 375 2.2022 0.00000 376 2.2115 0.00000 377 2.2361 0.00000 378 2.2511 0.00000 379 2.3355 0.00000 380 2.4071 0.00000 381 2.4164 0.00000 382 2.4201 0.00000 383 2.4211 0.00000 384 2.4468 0.00000 385 2.4721 0.00000 386 2.5453 0.00000 387 2.5540 0.00000 388 2.5603 0.00000 389 2.8893 0.00000 390 2.8943 0.00000 391 2.9058 0.00000 392 3.4953 0.00000 393 3.5230 0.00000 394 3.5272 0.00000 395 3.5446 0.00000 396 3.5655 0.00000 397 3.5963 0.00000 398 4.3598 0.00000 399 4.4540 0.00000 400 4.4788 0.00000 401 4.5023 0.00000 402 4.5417 0.00000 403 4.5877 0.00000 404 4.7299 0.00000 405 4.8944 0.00000 406 5.1133 0.00000 407 5.2663 0.00000 408 5.3558 0.00000 409 5.3802 0.00000 410 5.4057 0.00000 411 5.4172 0.00000 412 5.4397 0.00000 413 5.4515 0.00000 414 5.5557 0.00000 415 5.7951 0.00000 416 5.8409 0.00000 417 5.8508 0.00000 418 5.9063 0.00000 419 5.9556 0.00000 420 5.9761 0.00000 421 5.9881 0.00000 422 6.1471 0.00000 423 6.3119 0.00000 424 6.3479 0.00000 425 6.4072 0.00000 426 6.4132 0.00000 427 6.4308 0.00000 428 6.4863 0.00000 429 6.5199 0.00000 430 6.5658 0.00000 431 6.7311 0.00000 432 6.7662 0.00000 433 6.8471 0.00000 434 6.8765 0.00000 435 6.9055 0.00000 436 6.9558 0.00000 437 7.0806 0.00000 438 7.1628 0.00000 439 7.2066 0.00000 440 7.2863 0.00000 441 7.3316 0.00000 442 7.3749 0.00000 443 7.4077 0.00000 444 7.4501 0.00000 445 7.4819 0.00000 446 7.5474 0.00000 447 7.5689 0.00000 448 7.5961 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5963 1.00000 2 -21.2664 1.00000 3 -20.8878 1.00000 4 -19.9717 1.00000 5 -11.8321 1.00000 6 -9.7638 1.00000 7 -9.5417 1.00000 8 -8.8657 1.00000 9 -8.7043 1.00000 10 -8.2550 1.00000 11 -8.2532 1.00000 12 -8.1857 1.00000 13 -7.5497 1.00000 14 -7.3658 1.00000 15 -7.3633 1.00000 16 -7.2364 1.00000 17 -7.1851 1.00000 18 -7.0635 1.00000 19 -7.0357 1.00000 20 -7.0291 1.00000 21 -7.0225 1.00000 22 -7.0156 1.00000 23 -6.8501 1.00000 24 -6.8468 1.00000 25 -6.7929 1.00000 26 -6.6959 1.00000 27 -6.6914 1.00000 28 -6.6869 1.00000 29 -6.6529 1.00000 30 -6.6252 1.00000 31 -6.6235 1.00000 32 -6.5554 1.00000 33 -6.5212 1.00000 34 -6.5077 1.00000 35 -6.4721 1.00000 36 -6.4090 1.00000 37 -6.4071 1.00000 38 -6.3916 1.00000 39 -6.3012 1.00000 40 -6.2913 1.00000 41 -6.2890 1.00000 42 -6.2647 1.00000 43 -6.2608 1.00000 44 -6.1555 1.00000 45 -6.1493 1.00000 46 -6.1401 1.00000 47 -6.1017 1.00000 48 -6.0499 1.00000 49 -6.0420 1.00000 50 -5.9790 1.00000 51 -5.9773 1.00000 52 -5.9531 1.00000 53 -5.9484 1.00000 54 -5.9284 1.00000 55 -5.9237 1.00000 56 -5.9175 1.00000 57 -5.9013 1.00000 58 -5.8891 1.00000 59 -5.8867 1.00000 60 -5.8801 1.00000 61 -5.8744 1.00000 62 -5.8717 1.00000 63 -5.8674 1.00000 64 -5.7910 1.00000 65 -5.7890 1.00000 66 -5.7199 1.00000 67 -5.7164 1.00000 68 -5.6649 1.00000 69 -5.6312 1.00000 70 -5.6205 1.00000 71 -5.5483 1.00000 72 -5.5406 1.00000 73 -5.5305 1.00000 74 -5.5260 1.00000 75 -5.4624 1.00000 76 -5.4598 1.00000 77 -5.3760 1.00000 78 -5.3373 1.00000 79 -5.3115 1.00000 80 -5.2272 1.00000 81 -5.2182 1.00000 82 -5.1626 1.00000 83 -5.1595 1.00000 84 -5.1151 1.00000 85 -5.1006 1.00000 86 -5.0841 1.00000 87 -5.0164 1.00000 88 -5.0060 1.00000 89 -4.9904 1.00000 90 -4.9827 1.00000 91 -4.9475 1.00000 92 -4.9440 1.00000 93 -4.9237 1.00000 94 -4.9084 1.00000 95 -4.8851 1.00000 96 -4.8718 1.00000 97 -4.8172 1.00000 98 -4.8122 1.00000 99 -4.7561 1.00000 100 -4.7524 1.00000 101 -4.7123 1.00000 102 -4.7084 1.00000 103 -4.6872 1.00000 104 -4.6818 1.00000 105 -4.6726 1.00000 106 -4.6377 1.00000 107 -4.6345 1.00000 108 -4.5615 1.00000 109 -4.5575 1.00000 110 -4.5338 1.00000 111 -4.5131 1.00000 112 -4.4918 1.00000 113 -4.4872 1.00000 114 -4.4420 1.00000 115 -4.4385 1.00000 116 -4.4055 1.00000 117 -4.3144 1.00000 118 -4.3030 1.00000 119 -4.2925 1.00000 120 -4.2619 1.00000 121 -4.2565 1.00000 122 -4.1978 1.00000 123 -4.1861 1.00000 124 -4.1255 1.00000 125 -4.1054 1.00000 126 -4.0991 1.00000 127 -4.0963 1.00000 128 -4.0713 1.00000 129 -4.0612 1.00000 130 -4.0365 1.00000 131 -4.0013 1.00000 132 -3.9918 1.00000 133 -3.9888 1.00000 134 -3.9777 1.00000 135 -3.9574 1.00000 136 -3.9442 1.00000 137 -3.9207 1.00000 138 -3.9118 1.00000 139 -3.8919 1.00000 140 -3.8862 1.00000 141 -3.8700 1.00000 142 -3.8639 1.00000 143 -3.8323 1.00000 144 -3.8032 1.00000 145 -3.7805 1.00000 146 -3.7109 1.00000 147 -3.7037 1.00000 148 -3.6909 1.00000 149 -3.6880 1.00000 150 -3.6799 1.00000 151 -3.6724 1.00000 152 -3.6485 1.00000 153 -3.6262 1.00000 154 -3.6026 1.00000 155 -3.5905 1.00000 156 -3.5717 1.00000 157 -3.5626 1.00000 158 -3.5505 1.00000 159 -3.5286 1.00000 160 -3.5159 1.00000 161 -3.4872 1.00000 162 -3.4800 1.00000 163 -3.4773 1.00000 164 -3.4698 1.00000 165 -3.4656 1.00000 166 -3.4441 1.00000 167 -3.4256 1.00000 168 -3.4172 1.00000 169 -3.4060 1.00000 170 -3.3640 1.00000 171 -3.3569 1.00000 172 -3.3483 1.00000 173 -3.3336 1.00000 174 -3.3226 1.00000 175 -3.3147 1.00000 176 -3.3054 1.00000 177 -3.2931 1.00000 178 -3.2802 1.00000 179 -3.2757 1.00000 180 -3.2623 1.00000 181 -3.2515 1.00000 182 -3.2211 1.00000 183 -3.1963 1.00000 184 -3.1910 1.00000 185 -3.1743 1.00000 186 -3.1628 1.00000 187 -3.1587 1.00000 188 -3.1495 1.00000 189 -3.1367 1.00000 190 -3.1238 1.00000 191 -3.1174 1.00000 192 -3.1137 1.00000 193 -3.1104 1.00000 194 -3.0904 1.00000 195 -3.0859 1.00000 196 -3.0799 1.00000 197 -3.0735 1.00000 198 -3.0131 1.00000 199 -3.0123 1.00000 200 -2.9402 1.00000 201 -2.9194 1.00000 202 -2.8925 1.00000 203 -2.8562 1.00000 204 -2.8369 1.00000 205 -2.8223 1.00000 206 -2.8111 1.00000 207 -2.7999 1.00000 208 -2.7781 1.00000 209 -2.7366 1.00000 210 -2.7043 1.00000 211 -2.6959 1.00000 212 -2.6907 1.00000 213 -2.6813 1.00000 214 -2.6555 1.00000 215 -2.6151 1.00000 216 -2.5391 1.00000 217 -2.5273 1.00000 218 -2.5216 1.00000 219 -2.5154 1.00000 220 -2.4918 1.00000 221 -2.4759 1.00000 222 -2.3666 1.00000 223 -2.3591 1.00000 224 -2.3568 1.00000 225 -2.3548 1.00000 226 -2.3506 1.00000 227 -2.3467 1.00000 228 -2.3422 1.00000 229 -2.3287 1.00000 230 -2.3200 1.00000 231 -2.3154 1.00000 232 -2.3108 1.00000 233 -2.2818 1.00000 234 -2.2616 1.00000 235 -2.2481 1.00000 236 -2.2411 1.00000 237 -2.2280 1.00000 238 -2.1552 1.00000 239 -2.1538 1.00000 240 -2.1363 1.00000 241 -2.1313 1.00000 242 -2.0928 1.00000 243 -2.0855 1.00000 244 -2.0662 1.00000 245 -2.0151 1.00000 246 -1.9718 1.00000 247 -1.9466 1.00000 248 -1.9257 1.00000 249 -1.9102 1.00000 250 -1.8982 1.00000 251 -1.8811 1.00000 252 -1.8727 1.00000 253 -1.7899 1.00000 254 -1.7823 1.00000 255 -1.7658 1.00000 256 -1.7385 1.00000 257 -1.6919 1.00000 258 -1.6896 1.00000 259 -1.6038 1.00000 260 -1.5854 1.00000 261 -1.5807 1.00000 262 -1.5581 1.00000 263 -1.5555 1.00000 264 -1.5405 1.00000 265 -1.5375 1.00000 266 -1.4946 1.00000 267 -1.4864 1.00000 268 -1.4141 1.00000 269 -1.3961 1.00000 270 -1.3770 1.00000 271 -1.3737 1.00000 272 -1.3692 1.00000 273 -1.3570 1.00000 274 -1.3248 1.00000 275 -1.3126 1.00000 276 -1.2976 1.00000 277 -1.2923 1.00000 278 -1.2879 1.00000 279 -1.2832 1.00000 280 -1.2734 1.00000 281 -1.2520 1.00000 282 -1.2432 1.00000 283 -1.2344 1.00000 284 -1.2040 1.00000 285 -1.1918 1.00000 286 -1.1680 1.00000 287 -1.1587 1.00000 288 -1.1348 1.00000 289 -1.1237 1.00000 290 -1.0860 1.00000 291 -1.0813 1.00000 292 -1.0399 1.00000 293 -1.0222 1.00000 294 -1.0212 1.00000 295 -1.0184 1.00000 296 -1.0085 1.00000 297 -0.9833 1.00000 298 -0.8607 1.00000 299 -0.8563 1.00000 300 -0.8201 1.00000 301 -0.8061 1.00000 302 -0.7985 1.00000 303 -0.7924 1.00000 304 -0.7685 1.00000 305 -0.7458 1.00000 306 -0.7364 1.00000 307 -0.6897 1.00000 308 -0.6799 1.00000 309 -0.6627 1.00000 310 -0.6313 1.00000 311 -0.6172 1.00000 312 -0.6141 1.00000 313 -0.6049 1.00000 314 -0.5645 1.00000 315 -0.5529 1.00000 316 -0.5493 1.00000 317 -0.5053 1.00000 318 -0.5002 1.00000 319 -0.4930 1.00000 320 -0.4856 1.00000 321 -0.4375 1.00000 322 -0.4320 1.00000 323 -0.3996 1.00000 324 -0.3968 1.00000 325 -0.3775 1.00000 326 -0.3728 1.00000 327 -0.3698 1.00000 328 -0.3552 1.00001 329 -0.3534 1.00002 330 -0.3226 1.00050 331 -0.3159 1.00095 332 -0.3075 1.00197 333 -0.3059 1.00226 334 -0.3021 1.00305 335 -0.2889 1.00790 336 -0.2802 1.01329 337 -0.1983 0.65998 338 -0.1805 0.36421 339 -0.1759 0.29155 340 -0.1724 0.24011 341 -0.1235 -0.03461 342 -0.1185 -0.03163 343 -0.1127 -0.02678 344 -0.1046 -0.01937 345 -0.1028 -0.01780 346 -0.0994 -0.01495 347 -0.0736 -0.00268 348 -0.0708 -0.00214 349 0.0503 -0.00000 350 0.0827 -0.00000 351 0.0895 -0.00000 352 0.1151 -0.00000 353 0.1179 -0.00000 354 0.1457 -0.00000 355 0.1499 -0.00000 356 0.1611 -0.00000 357 0.3549 -0.00000 358 0.4674 -0.00000 359 0.4884 -0.00000 360 0.4899 -0.00000 361 0.5888 -0.00000 362 0.6220 -0.00000 363 0.6703 -0.00000 364 0.6766 -0.00000 365 0.7242 -0.00000 366 1.2932 0.00000 367 1.4148 0.00000 368 1.4325 0.00000 369 1.4808 0.00000 370 1.5833 0.00000 371 1.6584 0.00000 372 1.7112 0.00000 373 1.7826 0.00000 374 1.7984 0.00000 375 1.8192 0.00000 376 1.9241 0.00000 377 1.9705 0.00000 378 2.1298 0.00000 379 2.1369 0.00000 380 2.3114 0.00000 381 2.3213 0.00000 382 2.7736 0.00000 383 2.7961 0.00000 384 2.8140 0.00000 385 2.8497 0.00000 386 3.0321 0.00000 387 3.1026 0.00000 388 3.3422 0.00000 389 3.3451 0.00000 390 3.3724 0.00000 391 3.3992 0.00000 392 3.7942 0.00000 393 3.8390 0.00000 394 3.9924 0.00000 395 4.0187 0.00000 396 4.0648 0.00000 397 4.1187 0.00000 398 4.1403 0.00000 399 4.2671 0.00000 400 4.2887 0.00000 401 4.5651 0.00000 402 5.0118 0.00000 403 5.0675 0.00000 404 5.0776 0.00000 405 5.1120 0.00000 406 5.2644 0.00000 407 5.2956 0.00000 408 5.3814 0.00000 409 5.4411 0.00000 410 5.4554 0.00000 411 5.4811 0.00000 412 5.5235 0.00000 413 5.5778 0.00000 414 5.7639 0.00000 415 5.7849 0.00000 416 5.8453 0.00000 417 5.8927 0.00000 418 5.9484 0.00000 419 5.9628 0.00000 420 5.9851 0.00000 421 6.0048 0.00000 422 6.0103 0.00000 423 6.0225 0.00000 424 6.0334 0.00000 425 6.0872 0.00000 426 6.1115 0.00000 427 6.2222 0.00000 428 6.2762 0.00000 429 6.4123 0.00000 430 6.4907 0.00000 431 6.5395 0.00000 432 6.6446 0.00000 433 6.6814 0.00000 434 6.6993 0.00000 435 6.7424 0.00000 436 6.7904 0.00000 437 6.8066 0.00000 438 6.8539 0.00000 439 6.8672 0.00000 440 6.9000 0.00000 441 6.9506 0.00000 442 6.9734 0.00000 443 7.0010 0.00000 444 7.0293 0.00000 445 7.1027 0.00000 446 7.1406 0.00000 447 7.2645 0.00000 448 7.2888 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5963 1.00000 2 -21.2664 1.00000 3 -20.8878 1.00000 4 -19.9718 1.00000 5 -11.8321 1.00000 6 -9.7638 1.00000 7 -9.5416 1.00000 8 -8.8647 1.00000 9 -8.7054 1.00000 10 -8.2549 1.00000 11 -8.2531 1.00000 12 -8.1859 1.00000 13 -7.5497 1.00000 14 -7.3657 1.00000 15 -7.3639 1.00000 16 -7.2360 1.00000 17 -7.1859 1.00000 18 -7.0630 1.00000 19 -7.0355 1.00000 20 -7.0274 1.00000 21 -7.0219 1.00000 22 -7.0157 1.00000 23 -6.8501 1.00000 24 -6.8477 1.00000 25 -6.7928 1.00000 26 -6.6957 1.00000 27 -6.6911 1.00000 28 -6.6879 1.00000 29 -6.6544 1.00000 30 -6.6250 1.00000 31 -6.6240 1.00000 32 -6.5459 1.00000 33 -6.5231 1.00000 34 -6.5112 1.00000 35 -6.4739 1.00000 36 -6.4085 1.00000 37 -6.4074 1.00000 38 -6.3914 1.00000 39 -6.3032 1.00000 40 -6.2894 1.00000 41 -6.2888 1.00000 42 -6.2632 1.00000 43 -6.2611 1.00000 44 -6.1548 1.00000 45 -6.1499 1.00000 46 -6.1352 1.00000 47 -6.0946 1.00000 48 -6.0550 1.00000 49 -6.0418 1.00000 50 -5.9830 1.00000 51 -5.9794 1.00000 52 -5.9586 1.00000 53 -5.9499 1.00000 54 -5.9329 1.00000 55 -5.9240 1.00000 56 -5.9101 1.00000 57 -5.8990 1.00000 58 -5.8902 1.00000 59 -5.8878 1.00000 60 -5.8831 1.00000 61 -5.8733 1.00000 62 -5.8705 1.00000 63 -5.8680 1.00000 64 -5.7974 1.00000 65 -5.7887 1.00000 66 -5.7205 1.00000 67 -5.7177 1.00000 68 -5.6569 1.00000 69 -5.6363 1.00000 70 -5.6196 1.00000 71 -5.5518 1.00000 72 -5.5414 1.00000 73 -5.5304 1.00000 74 -5.5276 1.00000 75 -5.4630 1.00000 76 -5.4596 1.00000 77 -5.3883 1.00000 78 -5.3384 1.00000 79 -5.3040 1.00000 80 -5.2220 1.00000 81 -5.2055 1.00000 82 -5.1624 1.00000 83 -5.1580 1.00000 84 -5.1149 1.00000 85 -5.1085 1.00000 86 -5.0839 1.00000 87 -5.0156 1.00000 88 -5.0074 1.00000 89 -4.9874 1.00000 90 -4.9787 1.00000 91 -4.9468 1.00000 92 -4.9407 1.00000 93 -4.9263 1.00000 94 -4.9095 1.00000 95 -4.8947 1.00000 96 -4.8646 1.00000 97 -4.8156 1.00000 98 -4.8124 1.00000 99 -4.7571 1.00000 100 -4.7526 1.00000 101 -4.7113 1.00000 102 -4.7078 1.00000 103 -4.6887 1.00000 104 -4.6772 1.00000 105 -4.6753 1.00000 106 -4.6360 1.00000 107 -4.6316 1.00000 108 -4.5618 1.00000 109 -4.5561 1.00000 110 -4.5257 1.00000 111 -4.5215 1.00000 112 -4.4943 1.00000 113 -4.4848 1.00000 114 -4.4416 1.00000 115 -4.4387 1.00000 116 -4.4068 1.00000 117 -4.3068 1.00000 118 -4.3007 1.00000 119 -4.2984 1.00000 120 -4.2646 1.00000 121 -4.2586 1.00000 122 -4.2032 1.00000 123 -4.1858 1.00000 124 -4.1302 1.00000 125 -4.1076 1.00000 126 -4.1003 1.00000 127 -4.0978 1.00000 128 -4.0671 1.00000 129 -4.0615 1.00000 130 -4.0269 1.00000 131 -4.0062 1.00000 132 -3.9921 1.00000 133 -3.9892 1.00000 134 -3.9838 1.00000 135 -3.9674 1.00000 136 -3.9459 1.00000 137 -3.9196 1.00000 138 -3.9113 1.00000 139 -3.8917 1.00000 140 -3.8751 1.00000 141 -3.8679 1.00000 142 -3.8571 1.00000 143 -3.8237 1.00000 144 -3.8034 1.00000 145 -3.7807 1.00000 146 -3.7057 1.00000 147 -3.7027 1.00000 148 -3.6940 1.00000 149 -3.6888 1.00000 150 -3.6822 1.00000 151 -3.6731 1.00000 152 -3.6490 1.00000 153 -3.6334 1.00000 154 -3.6024 1.00000 155 -3.5935 1.00000 156 -3.5715 1.00000 157 -3.5591 1.00000 158 -3.5489 1.00000 159 -3.5327 1.00000 160 -3.5139 1.00000 161 -3.4841 1.00000 162 -3.4785 1.00000 163 -3.4739 1.00000 164 -3.4691 1.00000 165 -3.4599 1.00000 166 -3.4386 1.00000 167 -3.4277 1.00000 168 -3.4162 1.00000 169 -3.4030 1.00000 170 -3.3607 1.00000 171 -3.3554 1.00000 172 -3.3490 1.00000 173 -3.3268 1.00000 174 -3.3187 1.00000 175 -3.3154 1.00000 176 -3.3045 1.00000 177 -3.2927 1.00000 178 -3.2799 1.00000 179 -3.2748 1.00000 180 -3.2609 1.00000 181 -3.2439 1.00000 182 -3.2249 1.00000 183 -3.1983 1.00000 184 -3.1903 1.00000 185 -3.1754 1.00000 186 -3.1677 1.00000 187 -3.1592 1.00000 188 -3.1434 1.00000 189 -3.1382 1.00000 190 -3.1279 1.00000 191 -3.1213 1.00000 192 -3.1181 1.00000 193 -3.1153 1.00000 194 -3.0973 1.00000 195 -3.0871 1.00000 196 -3.0784 1.00000 197 -3.0752 1.00000 198 -3.0312 1.00000 199 -3.0133 1.00000 200 -2.9331 1.00000 201 -2.9151 1.00000 202 -2.9001 1.00000 203 -2.8527 1.00000 204 -2.8385 1.00000 205 -2.8239 1.00000 206 -2.8089 1.00000 207 -2.7985 1.00000 208 -2.7807 1.00000 209 -2.7345 1.00000 210 -2.7198 1.00000 211 -2.6979 1.00000 212 -2.6904 1.00000 213 -2.6692 1.00000 214 -2.6494 1.00000 215 -2.6236 1.00000 216 -2.5366 1.00000 217 -2.5280 1.00000 218 -2.5211 1.00000 219 -2.5181 1.00000 220 -2.5093 1.00000 221 -2.4707 1.00000 222 -2.3646 1.00000 223 -2.3620 1.00000 224 -2.3574 1.00000 225 -2.3550 1.00000 226 -2.3503 1.00000 227 -2.3465 1.00000 228 -2.3417 1.00000 229 -2.3306 1.00000 230 -2.3186 1.00000 231 -2.3175 1.00000 232 -2.2964 1.00000 233 -2.2785 1.00000 234 -2.2607 1.00000 235 -2.2538 1.00000 236 -2.2419 1.00000 237 -2.2300 1.00000 238 -2.1500 1.00000 239 -2.1459 1.00000 240 -2.1433 1.00000 241 -2.1367 1.00000 242 -2.0953 1.00000 243 -2.0838 1.00000 244 -2.0598 1.00000 245 -1.9966 1.00000 246 -1.9709 1.00000 247 -1.9475 1.00000 248 -1.9324 1.00000 249 -1.9141 1.00000 250 -1.8991 1.00000 251 -1.8802 1.00000 252 -1.8731 1.00000 253 -1.7930 1.00000 254 -1.7831 1.00000 255 -1.7662 1.00000 256 -1.7531 1.00000 257 -1.6919 1.00000 258 -1.6879 1.00000 259 -1.6072 1.00000 260 -1.5852 1.00000 261 -1.5824 1.00000 262 -1.5586 1.00000 263 -1.5509 1.00000 264 -1.5399 1.00000 265 -1.5387 1.00000 266 -1.4948 1.00000 267 -1.4819 1.00000 268 -1.4113 1.00000 269 -1.3966 1.00000 270 -1.3756 1.00000 271 -1.3724 1.00000 272 -1.3644 1.00000 273 -1.3539 1.00000 274 -1.3265 1.00000 275 -1.3155 1.00000 276 -1.2967 1.00000 277 -1.2910 1.00000 278 -1.2889 1.00000 279 -1.2841 1.00000 280 -1.2722 1.00000 281 -1.2520 1.00000 282 -1.2448 1.00000 283 -1.2286 1.00000 284 -1.2174 1.00000 285 -1.1884 1.00000 286 -1.1709 1.00000 287 -1.1590 1.00000 288 -1.1382 1.00000 289 -1.1287 1.00000 290 -1.0868 1.00000 291 -1.0809 1.00000 292 -1.0400 1.00000 293 -1.0222 1.00000 294 -1.0213 1.00000 295 -1.0128 1.00000 296 -1.0079 1.00000 297 -0.9857 1.00000 298 -0.8607 1.00000 299 -0.8543 1.00000 300 -0.8212 1.00000 301 -0.8065 1.00000 302 -0.7984 1.00000 303 -0.7922 1.00000 304 -0.7514 1.00000 305 -0.7447 1.00000 306 -0.7413 1.00000 307 -0.6896 1.00000 308 -0.6799 1.00000 309 -0.6652 1.00000 310 -0.6290 1.00000 311 -0.6190 1.00000 312 -0.6146 1.00000 313 -0.5990 1.00000 314 -0.5649 1.00000 315 -0.5529 1.00000 316 -0.5493 1.00000 317 -0.5085 1.00000 318 -0.4968 1.00000 319 -0.4958 1.00000 320 -0.4826 1.00000 321 -0.4387 1.00000 322 -0.4329 1.00000 323 -0.4030 1.00000 324 -0.3962 1.00000 325 -0.3751 1.00000 326 -0.3728 1.00000 327 -0.3670 1.00000 328 -0.3563 1.00001 329 -0.3527 1.00002 330 -0.3230 1.00048 331 -0.3151 1.00102 332 -0.3111 1.00146 333 -0.3053 1.00237 334 -0.3017 1.00315 335 -0.2923 1.00628 336 -0.2783 1.01471 337 -0.2017 0.71245 338 -0.1823 0.39347 339 -0.1772 0.31175 340 -0.1725 0.24055 341 -0.1248 -0.03507 342 -0.1191 -0.03207 343 -0.1133 -0.02734 344 -0.1077 -0.02218 345 -0.1056 -0.02020 346 -0.0985 -0.01429 347 -0.0729 -0.00253 348 -0.0710 -0.00216 349 0.0516 -0.00000 350 0.0808 -0.00000 351 0.0902 -0.00000 352 0.1191 -0.00000 353 0.1212 -0.00000 354 0.1474 -0.00000 355 0.1512 -0.00000 356 0.1616 -0.00000 357 0.3541 -0.00000 358 0.4676 -0.00000 359 0.4884 -0.00000 360 0.4907 -0.00000 361 0.5925 -0.00000 362 0.6195 -0.00000 363 0.6711 -0.00000 364 0.6810 -0.00000 365 0.7311 -0.00000 366 1.3008 0.00000 367 1.4173 0.00000 368 1.4300 0.00000 369 1.4984 0.00000 370 1.5850 0.00000 371 1.6338 0.00000 372 1.7100 0.00000 373 1.7742 0.00000 374 1.7966 0.00000 375 1.8046 0.00000 376 1.9251 0.00000 377 1.9934 0.00000 378 2.1227 0.00000 379 2.1374 0.00000 380 2.3091 0.00000 381 2.3175 0.00000 382 2.7792 0.00000 383 2.7951 0.00000 384 2.8142 0.00000 385 2.8505 0.00000 386 3.0259 0.00000 387 3.0945 0.00000 388 3.3432 0.00000 389 3.3447 0.00000 390 3.3710 0.00000 391 3.4037 0.00000 392 3.8031 0.00000 393 3.8308 0.00000 394 3.9926 0.00000 395 4.0046 0.00000 396 4.0721 0.00000 397 4.1197 0.00000 398 4.1431 0.00000 399 4.2721 0.00000 400 4.2887 0.00000 401 4.6289 0.00000 402 4.9141 0.00000 403 5.0609 0.00000 404 5.0783 0.00000 405 5.1060 0.00000 406 5.2559 0.00000 407 5.2904 0.00000 408 5.3893 0.00000 409 5.4439 0.00000 410 5.4603 0.00000 411 5.4943 0.00000 412 5.5303 0.00000 413 5.6134 0.00000 414 5.7602 0.00000 415 5.7799 0.00000 416 5.8216 0.00000 417 5.9022 0.00000 418 5.9585 0.00000 419 5.9774 0.00000 420 6.0057 0.00000 421 6.0107 0.00000 422 6.0134 0.00000 423 6.0280 0.00000 424 6.0428 0.00000 425 6.0913 0.00000 426 6.1209 0.00000 427 6.1904 0.00000 428 6.2696 0.00000 429 6.4145 0.00000 430 6.4665 0.00000 431 6.5271 0.00000 432 6.6350 0.00000 433 6.6846 0.00000 434 6.7177 0.00000 435 6.7627 0.00000 436 6.7908 0.00000 437 6.7987 0.00000 438 6.8355 0.00000 439 6.8800 0.00000 440 6.8949 0.00000 441 6.9724 0.00000 442 6.9881 0.00000 443 7.0224 0.00000 444 7.1475 0.00000 445 7.1576 0.00000 446 7.2341 0.00000 447 7.4475 0.00000 448 8.1394 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5963 1.00000 2 -21.2664 1.00000 3 -20.8878 1.00000 4 -19.9718 1.00000 5 -11.8321 1.00000 6 -9.7641 1.00000 7 -9.5416 1.00000 8 -8.8660 1.00000 9 -8.7040 1.00000 10 -8.2545 1.00000 11 -8.2531 1.00000 12 -8.1857 1.00000 13 -7.5496 1.00000 14 -7.3643 1.00000 15 -7.3627 1.00000 16 -7.2397 1.00000 17 -7.1850 1.00000 18 -7.0637 1.00000 19 -7.0360 1.00000 20 -7.0317 1.00000 21 -7.0218 1.00000 22 -7.0169 1.00000 23 -6.8487 1.00000 24 -6.8461 1.00000 25 -6.7927 1.00000 26 -6.6953 1.00000 27 -6.6923 1.00000 28 -6.6884 1.00000 29 -6.6511 1.00000 30 -6.6240 1.00000 31 -6.6226 1.00000 32 -6.5488 1.00000 33 -6.5222 1.00000 34 -6.5182 1.00000 35 -6.4694 1.00000 36 -6.4100 1.00000 37 -6.4076 1.00000 38 -6.3873 1.00000 39 -6.3005 1.00000 40 -6.2924 1.00000 41 -6.2890 1.00000 42 -6.2642 1.00000 43 -6.2614 1.00000 44 -6.1553 1.00000 45 -6.1524 1.00000 46 -6.1350 1.00000 47 -6.0936 1.00000 48 -6.0577 1.00000 49 -6.0410 1.00000 50 -5.9765 1.00000 51 -5.9751 1.00000 52 -5.9590 1.00000 53 -5.9468 1.00000 54 -5.9329 1.00000 55 -5.9249 1.00000 56 -5.9056 1.00000 57 -5.8999 1.00000 58 -5.8896 1.00000 59 -5.8850 1.00000 60 -5.8848 1.00000 61 -5.8729 1.00000 62 -5.8722 1.00000 63 -5.8696 1.00000 64 -5.7965 1.00000 65 -5.7895 1.00000 66 -5.7208 1.00000 67 -5.7173 1.00000 68 -5.6563 1.00000 69 -5.6383 1.00000 70 -5.6204 1.00000 71 -5.5509 1.00000 72 -5.5402 1.00000 73 -5.5305 1.00000 74 -5.5280 1.00000 75 -5.4648 1.00000 76 -5.4623 1.00000 77 -5.3866 1.00000 78 -5.3354 1.00000 79 -5.3054 1.00000 80 -5.2265 1.00000 81 -5.2031 1.00000 82 -5.1634 1.00000 83 -5.1529 1.00000 84 -5.1103 1.00000 85 -5.1062 1.00000 86 -5.0922 1.00000 87 -5.0127 1.00000 88 -5.0029 1.00000 89 -4.9912 1.00000 90 -4.9774 1.00000 91 -4.9455 1.00000 92 -4.9433 1.00000 93 -4.9283 1.00000 94 -4.9076 1.00000 95 -4.9038 1.00000 96 -4.8626 1.00000 97 -4.8186 1.00000 98 -4.8118 1.00000 99 -4.7589 1.00000 100 -4.7494 1.00000 101 -4.7100 1.00000 102 -4.7067 1.00000 103 -4.6866 1.00000 104 -4.6778 1.00000 105 -4.6729 1.00000 106 -4.6400 1.00000 107 -4.6342 1.00000 108 -4.5609 1.00000 109 -4.5556 1.00000 110 -4.5292 1.00000 111 -4.5231 1.00000 112 -4.4944 1.00000 113 -4.4808 1.00000 114 -4.4421 1.00000 115 -4.4398 1.00000 116 -4.4056 1.00000 117 -4.3087 1.00000 118 -4.3039 1.00000 119 -4.3013 1.00000 120 -4.2643 1.00000 121 -4.2535 1.00000 122 -4.2037 1.00000 123 -4.1860 1.00000 124 -4.1325 1.00000 125 -4.1093 1.00000 126 -4.0964 1.00000 127 -4.0878 1.00000 128 -4.0696 1.00000 129 -4.0589 1.00000 130 -4.0125 1.00000 131 -3.9997 1.00000 132 -3.9910 1.00000 133 -3.9892 1.00000 134 -3.9758 1.00000 135 -3.9735 1.00000 136 -3.9287 1.00000 137 -3.9190 1.00000 138 -3.9129 1.00000 139 -3.8986 1.00000 140 -3.8837 1.00000 141 -3.8761 1.00000 142 -3.8674 1.00000 143 -3.8281 1.00000 144 -3.8061 1.00000 145 -3.7911 1.00000 146 -3.7062 1.00000 147 -3.6941 1.00000 148 -3.6920 1.00000 149 -3.6833 1.00000 150 -3.6781 1.00000 151 -3.6721 1.00000 152 -3.6481 1.00000 153 -3.6149 1.00000 154 -3.6020 1.00000 155 -3.5903 1.00000 156 -3.5708 1.00000 157 -3.5660 1.00000 158 -3.5413 1.00000 159 -3.5293 1.00000 160 -3.5224 1.00000 161 -3.4952 1.00000 162 -3.4880 1.00000 163 -3.4798 1.00000 164 -3.4747 1.00000 165 -3.4701 1.00000 166 -3.4438 1.00000 167 -3.4376 1.00000 168 -3.4213 1.00000 169 -3.4153 1.00000 170 -3.3653 1.00000 171 -3.3590 1.00000 172 -3.3427 1.00000 173 -3.3408 1.00000 174 -3.3310 1.00000 175 -3.3184 1.00000 176 -3.3101 1.00000 177 -3.3008 1.00000 178 -3.2845 1.00000 179 -3.2773 1.00000 180 -3.2702 1.00000 181 -3.2496 1.00000 182 -3.2134 1.00000 183 -3.2041 1.00000 184 -3.1953 1.00000 185 -3.1721 1.00000 186 -3.1647 1.00000 187 -3.1585 1.00000 188 -3.1398 1.00000 189 -3.1239 1.00000 190 -3.1200 1.00000 191 -3.1173 1.00000 192 -3.1051 1.00000 193 -3.0981 1.00000 194 -3.0925 1.00000 195 -3.0865 1.00000 196 -3.0807 1.00000 197 -3.0719 1.00000 198 -3.0168 1.00000 199 -3.0089 1.00000 200 -2.9269 1.00000 201 -2.9196 1.00000 202 -2.9083 1.00000 203 -2.8477 1.00000 204 -2.8258 1.00000 205 -2.8218 1.00000 206 -2.8120 1.00000 207 -2.8028 1.00000 208 -2.7727 1.00000 209 -2.7295 1.00000 210 -2.7073 1.00000 211 -2.7038 1.00000 212 -2.6918 1.00000 213 -2.6676 1.00000 214 -2.6621 1.00000 215 -2.6368 1.00000 216 -2.5373 1.00000 217 -2.5312 1.00000 218 -2.5233 1.00000 219 -2.5111 1.00000 220 -2.4980 1.00000 221 -2.4746 1.00000 222 -2.3644 1.00000 223 -2.3618 1.00000 224 -2.3599 1.00000 225 -2.3575 1.00000 226 -2.3502 1.00000 227 -2.3432 1.00000 228 -2.3374 1.00000 229 -2.3326 1.00000 230 -2.3279 1.00000 231 -2.3187 1.00000 232 -2.3007 1.00000 233 -2.2827 1.00000 234 -2.2528 1.00000 235 -2.2469 1.00000 236 -2.2415 1.00000 237 -2.2289 1.00000 238 -2.1579 1.00000 239 -2.1506 1.00000 240 -2.1360 1.00000 241 -2.1340 1.00000 242 -2.0948 1.00000 243 -2.0775 1.00000 244 -2.0670 1.00000 245 -1.9966 1.00000 246 -1.9748 1.00000 247 -1.9427 1.00000 248 -1.9379 1.00000 249 -1.9010 1.00000 250 -1.8921 1.00000 251 -1.8866 1.00000 252 -1.8736 1.00000 253 -1.7896 1.00000 254 -1.7835 1.00000 255 -1.7639 1.00000 256 -1.7541 1.00000 257 -1.6894 1.00000 258 -1.6874 1.00000 259 -1.5996 1.00000 260 -1.5907 1.00000 261 -1.5881 1.00000 262 -1.5587 1.00000 263 -1.5556 1.00000 264 -1.5398 1.00000 265 -1.5338 1.00000 266 -1.4958 1.00000 267 -1.4835 1.00000 268 -1.4098 1.00000 269 -1.3929 1.00000 270 -1.3802 1.00000 271 -1.3743 1.00000 272 -1.3693 1.00000 273 -1.3617 1.00000 274 -1.3187 1.00000 275 -1.3169 1.00000 276 -1.3000 1.00000 277 -1.2903 1.00000 278 -1.2870 1.00000 279 -1.2798 1.00000 280 -1.2748 1.00000 281 -1.2484 1.00000 282 -1.2435 1.00000 283 -1.2348 1.00000 284 -1.2140 1.00000 285 -1.1894 1.00000 286 -1.1748 1.00000 287 -1.1578 1.00000 288 -1.1380 1.00000 289 -1.1193 1.00000 290 -1.0840 1.00000 291 -1.0813 1.00000 292 -1.0358 1.00000 293 -1.0240 1.00000 294 -1.0201 1.00000 295 -1.0139 1.00000 296 -1.0067 1.00000 297 -0.9917 1.00000 298 -0.8590 1.00000 299 -0.8533 1.00000 300 -0.8318 1.00000 301 -0.8101 1.00000 302 -0.7998 1.00000 303 -0.7936 1.00000 304 -0.7570 1.00000 305 -0.7478 1.00000 306 -0.7359 1.00000 307 -0.6918 1.00000 308 -0.6812 1.00000 309 -0.6602 1.00000 310 -0.6308 1.00000 311 -0.6175 1.00000 312 -0.6159 1.00000 313 -0.5986 1.00000 314 -0.5654 1.00000 315 -0.5526 1.00000 316 -0.5497 1.00000 317 -0.5056 1.00000 318 -0.4992 1.00000 319 -0.4932 1.00000 320 -0.4881 1.00000 321 -0.4412 1.00000 322 -0.4323 1.00000 323 -0.3996 1.00000 324 -0.3977 1.00000 325 -0.3784 1.00000 326 -0.3743 1.00000 327 -0.3690 1.00000 328 -0.3612 1.00001 329 -0.3527 1.00002 330 -0.3209 1.00059 331 -0.3159 1.00095 332 -0.3076 1.00196 333 -0.3049 1.00244 334 -0.2931 1.00594 335 -0.2851 1.01003 336 -0.2766 1.01609 337 -0.1921 0.55786 338 -0.1768 0.30430 339 -0.1746 0.27162 340 -0.1666 0.16321 341 -0.1195 -0.03232 342 -0.1146 -0.02847 343 -0.1067 -0.02128 344 -0.1040 -0.01886 345 -0.1017 -0.01688 346 -0.1003 -0.01567 347 -0.0727 -0.00250 348 -0.0709 -0.00216 349 0.0619 -0.00000 350 0.0784 -0.00000 351 0.0898 -0.00000 352 0.1097 -0.00000 353 0.1103 -0.00000 354 0.1428 -0.00000 355 0.1450 -0.00000 356 0.1612 -0.00000 357 0.3524 -0.00000 358 0.4724 -0.00000 359 0.4887 -0.00000 360 0.4891 -0.00000 361 0.5883 -0.00000 362 0.6149 -0.00000 363 0.6712 -0.00000 364 0.6780 -0.00000 365 0.7329 -0.00000 366 1.2992 0.00000 367 1.4266 0.00000 368 1.4290 0.00000 369 1.4984 0.00000 370 1.5492 0.00000 371 1.6507 0.00000 372 1.7271 0.00000 373 1.7674 0.00000 374 1.7965 0.00000 375 1.7996 0.00000 376 1.9427 0.00000 377 1.9991 0.00000 378 2.1213 0.00000 379 2.1264 0.00000 380 2.3047 0.00000 381 2.3137 0.00000 382 2.7813 0.00000 383 2.7996 0.00000 384 2.8214 0.00000 385 2.8351 0.00000 386 3.0189 0.00000 387 3.0893 0.00000 388 3.3429 0.00000 389 3.3476 0.00000 390 3.3713 0.00000 391 3.3987 0.00000 392 3.8052 0.00000 393 3.8299 0.00000 394 3.9734 0.00000 395 4.0316 0.00000 396 4.0620 0.00000 397 4.1186 0.00000 398 4.1265 0.00000 399 4.2716 0.00000 400 4.2936 0.00000 401 4.6049 0.00000 402 4.9646 0.00000 403 5.0442 0.00000 404 5.0793 0.00000 405 5.1222 0.00000 406 5.2773 0.00000 407 5.2901 0.00000 408 5.3688 0.00000 409 5.4461 0.00000 410 5.4790 0.00000 411 5.4858 0.00000 412 5.5240 0.00000 413 5.6005 0.00000 414 5.7616 0.00000 415 5.7782 0.00000 416 5.8408 0.00000 417 5.8850 0.00000 418 5.9544 0.00000 419 5.9651 0.00000 420 5.9905 0.00000 421 6.0079 0.00000 422 6.0131 0.00000 423 6.0220 0.00000 424 6.0456 0.00000 425 6.0854 0.00000 426 6.1319 0.00000 427 6.1514 0.00000 428 6.2689 0.00000 429 6.4242 0.00000 430 6.5109 0.00000 431 6.5419 0.00000 432 6.6301 0.00000 433 6.6985 0.00000 434 6.7112 0.00000 435 6.7536 0.00000 436 6.7958 0.00000 437 6.8125 0.00000 438 6.8300 0.00000 439 6.8437 0.00000 440 6.8989 0.00000 441 6.9658 0.00000 442 6.9765 0.00000 443 7.0460 0.00000 444 7.0925 0.00000 445 7.1523 0.00000 446 7.2219 0.00000 447 7.2517 0.00000 448 7.6405 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5964 1.00000 2 -21.2665 1.00000 3 -20.8879 1.00000 4 -19.9718 1.00000 5 -11.8321 1.00000 6 -9.7621 1.00000 7 -9.0861 1.00000 8 -9.0780 1.00000 9 -9.0747 1.00000 10 -8.7043 1.00000 11 -7.7485 1.00000 12 -7.7397 1.00000 13 -7.7342 1.00000 14 -7.3834 1.00000 15 -7.3813 1.00000 16 -7.3792 1.00000 17 -7.1697 1.00000 18 -6.9206 1.00000 19 -6.9125 1.00000 20 -6.9081 1.00000 21 -6.9032 1.00000 22 -6.9012 1.00000 23 -6.8996 1.00000 24 -6.7288 1.00000 25 -6.6414 1.00000 26 -6.6255 1.00000 27 -6.6188 1.00000 28 -6.6094 1.00000 29 -6.6073 1.00000 30 -6.6046 1.00000 31 -6.5490 1.00000 32 -6.5466 1.00000 33 -6.5445 1.00000 34 -6.5438 1.00000 35 -6.5398 1.00000 36 -6.5381 1.00000 37 -6.4906 1.00000 38 -6.4055 1.00000 39 -6.4025 1.00000 40 -6.3957 1.00000 41 -6.3944 1.00000 42 -6.3902 1.00000 43 -6.3864 1.00000 44 -6.3473 1.00000 45 -6.3430 1.00000 46 -6.3385 1.00000 47 -6.1025 1.00000 48 -6.1014 1.00000 49 -6.0981 1.00000 50 -6.0970 1.00000 51 -6.0949 1.00000 52 -6.0933 1.00000 53 -5.9789 1.00000 54 -5.9724 1.00000 55 -5.9692 1.00000 56 -5.9253 1.00000 57 -5.9070 1.00000 58 -5.9020 1.00000 59 -5.8982 1.00000 60 -5.8957 1.00000 61 -5.8936 1.00000 62 -5.6488 1.00000 63 -5.6207 1.00000 64 -5.6168 1.00000 65 -5.6015 1.00000 66 -5.5994 1.00000 67 -5.5957 1.00000 68 -5.5931 1.00000 69 -5.5922 1.00000 70 -5.5849 1.00000 71 -5.5675 1.00000 72 -5.5573 1.00000 73 -5.5542 1.00000 74 -5.4815 1.00000 75 -5.4645 1.00000 76 -5.4580 1.00000 77 -5.4529 1.00000 78 -5.4512 1.00000 79 -5.4479 1.00000 80 -5.3670 1.00000 81 -5.3318 1.00000 82 -5.3292 1.00000 83 -5.2679 1.00000 84 -5.1165 1.00000 85 -5.1152 1.00000 86 -5.1028 1.00000 87 -5.0134 1.00000 88 -4.9856 1.00000 89 -4.9829 1.00000 90 -4.9771 1.00000 91 -4.9756 1.00000 92 -4.9697 1.00000 93 -4.9581 1.00000 94 -4.9536 1.00000 95 -4.9494 1.00000 96 -4.9425 1.00000 97 -4.9257 1.00000 98 -4.8828 1.00000 99 -4.8331 1.00000 100 -4.8326 1.00000 101 -4.8303 1.00000 102 -4.7218 1.00000 103 -4.6476 1.00000 104 -4.6435 1.00000 105 -4.6318 1.00000 106 -4.6281 1.00000 107 -4.6247 1.00000 108 -4.6160 1.00000 109 -4.6085 1.00000 110 -4.4902 1.00000 111 -4.4859 1.00000 112 -4.4826 1.00000 113 -4.3749 1.00000 114 -4.3687 1.00000 115 -4.3618 1.00000 116 -4.2756 1.00000 117 -4.2670 1.00000 118 -4.2598 1.00000 119 -4.2585 1.00000 120 -4.2519 1.00000 121 -4.2483 1.00000 122 -4.2444 1.00000 123 -4.2409 1.00000 124 -4.2368 1.00000 125 -4.2330 1.00000 126 -4.2320 1.00000 127 -4.2208 1.00000 128 -4.0663 1.00000 129 -3.9646 1.00000 130 -3.9623 1.00000 131 -3.9528 1.00000 132 -3.9396 1.00000 133 -3.9266 1.00000 134 -3.9232 1.00000 135 -3.9195 1.00000 136 -3.9142 1.00000 137 -3.8710 1.00000 138 -3.8647 1.00000 139 -3.8530 1.00000 140 -3.8001 1.00000 141 -3.7937 1.00000 142 -3.7899 1.00000 143 -3.7787 1.00000 144 -3.7744 1.00000 145 -3.7642 1.00000 146 -3.7195 1.00000 147 -3.6893 1.00000 148 -3.6814 1.00000 149 -3.6772 1.00000 150 -3.6733 1.00000 151 -3.6711 1.00000 152 -3.6668 1.00000 153 -3.6602 1.00000 154 -3.6459 1.00000 155 -3.6223 1.00000 156 -3.6096 1.00000 157 -3.6049 1.00000 158 -3.5984 1.00000 159 -3.5904 1.00000 160 -3.5738 1.00000 161 -3.5583 1.00000 162 -3.5347 1.00000 163 -3.5253 1.00000 164 -3.4929 1.00000 165 -3.4723 1.00000 166 -3.4662 1.00000 167 -3.4232 1.00000 168 -3.3971 1.00000 169 -3.3954 1.00000 170 -3.3922 1.00000 171 -3.3866 1.00000 172 -3.3818 1.00000 173 -3.3751 1.00000 174 -3.3732 1.00000 175 -3.3708 1.00000 176 -3.3534 1.00000 177 -3.3400 1.00000 178 -3.3330 1.00000 179 -3.3141 1.00000 180 -3.3020 1.00000 181 -3.2976 1.00000 182 -3.2896 1.00000 183 -3.2536 1.00000 184 -3.2469 1.00000 185 -3.2406 1.00000 186 -3.2321 1.00000 187 -3.2155 1.00000 188 -3.2013 1.00000 189 -3.1924 1.00000 190 -3.1467 1.00000 191 -3.1350 1.00000 192 -3.0853 1.00000 193 -3.0696 1.00000 194 -3.0655 1.00000 195 -3.0608 1.00000 196 -3.0486 1.00000 197 -2.9648 1.00000 198 -2.9563 1.00000 199 -2.9503 1.00000 200 -2.9393 1.00000 201 -2.9294 1.00000 202 -2.9195 1.00000 203 -2.8829 1.00000 204 -2.8770 1.00000 205 -2.8289 1.00000 206 -2.7898 1.00000 207 -2.7686 1.00000 208 -2.7647 1.00000 209 -2.7160 1.00000 210 -2.6693 1.00000 211 -2.6625 1.00000 212 -2.6532 1.00000 213 -2.6440 1.00000 214 -2.4015 1.00000 215 -2.3945 1.00000 216 -2.3804 1.00000 217 -2.3165 1.00000 218 -2.3087 1.00000 219 -2.3066 1.00000 220 -2.3021 1.00000 221 -2.3006 1.00000 222 -2.2986 1.00000 223 -2.2726 1.00000 224 -2.2679 1.00000 225 -2.2614 1.00000 226 -2.2187 1.00000 227 -2.2143 1.00000 228 -2.2050 1.00000 229 -2.1994 1.00000 230 -2.1675 1.00000 231 -2.1569 1.00000 232 -2.1519 1.00000 233 -2.1479 1.00000 234 -2.1458 1.00000 235 -2.1424 1.00000 236 -2.1277 1.00000 237 -2.1204 1.00000 238 -2.1075 1.00000 239 -2.0379 1.00000 240 -2.0326 1.00000 241 -2.0267 1.00000 242 -2.0226 1.00000 243 -2.0161 1.00000 244 -2.0121 1.00000 245 -1.9977 1.00000 246 -1.9831 1.00000 247 -1.9200 1.00000 248 -1.8921 1.00000 249 -1.8887 1.00000 250 -1.8805 1.00000 251 -1.8749 1.00000 252 -1.8697 1.00000 253 -1.8589 1.00000 254 -1.8543 1.00000 255 -1.8464 1.00000 256 -1.8311 1.00000 257 -1.8259 1.00000 258 -1.7932 1.00000 259 -1.7884 1.00000 260 -1.7852 1.00000 261 -1.7584 1.00000 262 -1.5641 1.00000 263 -1.5469 1.00000 264 -1.4919 1.00000 265 -1.4467 1.00000 266 -1.4361 1.00000 267 -1.4278 1.00000 268 -1.3859 1.00000 269 -1.3841 1.00000 270 -1.3789 1.00000 271 -1.3747 1.00000 272 -1.3724 1.00000 273 -1.3568 1.00000 274 -1.2772 1.00000 275 -1.2715 1.00000 276 -1.2602 1.00000 277 -1.1762 1.00000 278 -1.1705 1.00000 279 -1.1683 1.00000 280 -1.1646 1.00000 281 -1.1625 1.00000 282 -1.1602 1.00000 283 -1.1496 1.00000 284 -1.1337 1.00000 285 -1.1093 1.00000 286 -1.0407 1.00000 287 -1.0348 1.00000 288 -1.0178 1.00000 289 -1.0114 1.00000 290 -1.0087 1.00000 291 -1.0039 1.00000 292 -1.0023 1.00000 293 -0.9954 1.00000 294 -0.9925 1.00000 295 -0.9881 1.00000 296 -0.9818 1.00000 297 -0.9703 1.00000 298 -0.9659 1.00000 299 -0.9607 1.00000 300 -0.9547 1.00000 301 -0.8991 1.00000 302 -0.8903 1.00000 303 -0.8534 1.00000 304 -0.8033 1.00000 305 -0.7156 1.00000 306 -0.7091 1.00000 307 -0.7069 1.00000 308 -0.7002 1.00000 309 -0.6946 1.00000 310 -0.6868 1.00000 311 -0.5992 1.00000 312 -0.5947 1.00000 313 -0.5914 1.00000 314 -0.5225 1.00000 315 -0.5187 1.00000 316 -0.5164 1.00000 317 -0.5160 1.00000 318 -0.5101 1.00000 319 -0.4996 1.00000 320 -0.4867 1.00000 321 -0.4807 1.00000 322 -0.4748 1.00000 323 -0.4275 1.00000 324 -0.4172 1.00000 325 -0.4164 1.00000 326 -0.4130 1.00000 327 -0.4113 1.00000 328 -0.4103 1.00000 329 -0.3728 1.00000 330 -0.3677 1.00000 331 -0.3653 1.00000 332 -0.3610 1.00001 333 -0.3567 1.00001 334 -0.3566 1.00001 335 -0.3498 1.00003 336 -0.3472 1.00003 337 -0.3427 1.00006 338 -0.3403 1.00008 339 -0.3348 1.00014 340 -0.3211 1.00058 341 -0.3151 1.00102 342 -0.2964 1.00471 343 -0.2592 1.03143 344 -0.0784 -0.00389 345 -0.0744 -0.00286 346 -0.0694 -0.00189 347 -0.0660 -0.00141 348 -0.0605 -0.00086 349 -0.0560 -0.00057 350 -0.0244 -0.00002 351 -0.0192 -0.00001 352 -0.0166 -0.00001 353 0.2649 -0.00000 354 0.2661 -0.00000 355 0.2734 -0.00000 356 0.2764 -0.00000 357 0.2788 -0.00000 358 0.2816 -0.00000 359 0.4939 -0.00000 360 0.4973 -0.00000 361 0.5030 -0.00000 362 0.5063 -0.00000 363 0.5085 -0.00000 364 0.5112 -0.00000 365 0.6127 -0.00000 366 0.6340 -0.00000 367 0.6561 -0.00000 368 1.0329 -0.00000 369 1.0554 -0.00000 370 1.1235 -0.00000 371 1.4513 0.00000 372 1.5384 0.00000 373 1.5465 0.00000 374 1.5507 0.00000 375 1.5671 0.00000 376 1.6227 0.00000 377 1.8002 0.00000 378 2.5935 0.00000 379 2.6061 0.00000 380 2.6499 0.00000 381 2.7185 0.00000 382 2.7496 0.00000 383 2.8079 0.00000 384 3.1145 0.00000 385 3.1177 0.00000 386 3.1237 0.00000 387 3.5865 0.00000 388 3.5937 0.00000 389 3.5998 0.00000 390 3.7730 0.00000 391 3.8209 0.00000 392 3.8340 0.00000 393 3.8456 0.00000 394 3.8737 0.00000 395 3.8939 0.00000 396 4.0541 0.00000 397 4.0625 0.00000 398 4.0873 0.00000 399 4.4569 0.00000 400 4.4652 0.00000 401 4.4819 0.00000 402 4.5806 0.00000 403 4.7163 0.00000 404 4.7616 0.00000 405 4.7703 0.00000 406 4.9972 0.00000 407 5.1409 0.00000 408 5.3072 0.00000 409 5.3828 0.00000 410 5.4184 0.00000 411 5.4534 0.00000 412 5.5252 0.00000 413 5.7018 0.00000 414 5.7616 0.00000 415 5.8022 0.00000 416 5.8224 0.00000 417 5.8827 0.00000 418 5.9119 0.00000 419 5.9411 0.00000 420 6.0315 0.00000 421 6.0672 0.00000 422 6.0730 0.00000 423 6.1101 0.00000 424 6.2469 0.00000 425 6.3137 0.00000 426 6.4152 0.00000 427 6.4419 0.00000 428 6.4642 0.00000 429 6.4844 0.00000 430 6.4919 0.00000 431 6.5159 0.00000 432 6.5416 0.00000 433 6.5738 0.00000 434 6.6343 0.00000 435 6.6629 0.00000 436 6.6805 0.00000 437 6.7527 0.00000 438 6.8782 0.00000 439 6.9783 0.00000 440 7.0072 0.00000 441 7.0366 0.00000 442 7.3082 0.00000 443 7.3401 0.00000 444 7.4426 0.00000 445 7.5196 0.00000 446 7.6051 0.00000 447 7.6569 0.00000 448 8.1612 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -6.681 0.000 0.000 -0.012 -0.000 -6.778 0.000 0.000 0.000 -6.563 -0.001 0.000 -0.011 0.000 -6.663 -0.001 0.000 -0.001 -6.555 0.000 0.000 0.000 -0.001 -6.656 -0.012 0.000 0.000 -6.564 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.681 -0.000 -0.010 0.000 -6.778 0.000 0.000 -0.012 -0.000 -6.860 0.000 0.000 0.000 -6.663 -0.001 0.000 -0.010 0.000 -6.748 -0.001 0.000 -0.001 -6.656 0.000 0.000 0.000 -0.001 -6.741 -0.012 0.000 0.000 -6.665 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.778 -0.000 -0.010 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.681 0.000 0.000 -0.012 -0.000 -6.778 0.000 0.000 0.000 -6.563 -0.001 0.000 -0.011 0.000 -6.663 -0.001 0.000 -0.001 -6.555 0.000 0.000 0.000 -0.001 -6.656 -0.012 0.000 0.000 -6.564 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.681 -0.000 -0.010 0.000 -6.778 0.000 0.000 -0.012 -0.000 -6.860 0.000 0.000 0.000 -6.663 -0.001 0.000 -0.010 0.000 -6.748 -0.001 0.000 -0.001 -6.656 0.000 0.000 0.000 -0.001 -6.741 -0.012 0.000 0.000 -6.665 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.778 -0.000 -0.010 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.145 -0.002 0.005 -0.229 -0.001 -2.112 0.001 -0.003 0.049 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000 -0.002 4.048 -0.013 0.002 -0.221 0.001 -2.231 0.006 0.000 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015 0.005 -0.013 4.326 0.009 -0.011 -0.003 0.007 -2.749 -0.005 0.008 0.859 -0.142 0.000 -0.324 -0.000 0.000 -0.229 0.002 0.009 4.014 0.001 0.057 0.000 -0.005 -2.213 0.000 0.004 -0.001 0.000 0.000 -0.265 -0.000 -0.001 -0.221 -0.011 0.001 3.146 0.001 0.045 0.008 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.001 0.003 -2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.002 0.072 -0.000 -0.002 0.000 -0.001 0.000 0.050 0.000 0.001 -2.231 0.007 0.000 0.045 -0.001 2.247 -0.001 -0.002 0.074 0.007 -0.001 0.250 0.001 0.000 -0.017 -0.003 0.006 -2.749 -0.005 0.008 0.002 -0.001 2.945 0.003 -0.005 -0.747 0.099 0.000 0.378 -0.000 0.000 0.049 0.000 -0.005 -2.213 -0.000 0.072 -0.002 0.003 2.240 -0.001 -0.003 0.001 -0.000 -0.001 0.251 0.000 0.001 0.053 0.008 0.000 -2.115 -0.000 0.074 -0.005 -0.001 2.715 0.004 0.000 0.049 -0.001 -0.001 -0.003 0.001 -0.009 0.859 0.004 -0.004 -0.002 0.007 -0.747 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000 -0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.001 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.264 0.000 0.000 -0.050 -0.001 0.250 0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014 -0.000 -0.001 -0.324 0.000 0.001 0.000 0.001 0.378 -0.001 -0.001 0.188 -0.068 0.000 0.153 -0.000 -0.000 -0.051 -0.001 -0.000 -0.265 0.001 0.050 0.000 -0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000 0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000 0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.71769 E6 (eV) : -19.9424 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 1353.65231 1353.65231 1353.65231 Ewald 389282.66328388699.82627************ -360.40038 -193.85837 -40.16081 Hartree399561.54804399109.07207************ -263.18487 -167.97002 11.83530 E(xc) -2990.97567 -2991.24465 -3009.54183 -0.41940 -0.29138 -0.21680 Local ************************806958.12802 609.10495 357.86614 20.22142 n-local 308.56822 303.70622 240.82097 1.80733 3.14697 0.50287 augment 3336.03584 3337.69093 3449.98604 0.09823 -0.99097 -0.32741 Kinetic 9862.93846 9871.43767 10150.31830 12.78578 1.90038 8.15635 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69179 -39.62293 -26.74931 0.02301 0.01729 -0.01755 ------------------------------------------------------------------------------------- Total -66.08097 -65.39571 -1.18524 -0.18537 -0.17997 -0.00664 in kB -34.23371 -33.87871 -0.61402 -0.09603 -0.09323 -0.00344 external pressure = -22.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.776E+00 -.988E-01 0.287E+04 0.761E+00 0.126E+00 -.287E+04 0.173E-01 -.275E-01 -.103E+01 -.302E-04 -.347E-03 -.349E-02 0.281E+00 -.796E+00 0.287E+04 -.270E+00 0.785E+00 -.287E+04 -.916E-02 0.868E-02 -.101E+01 -.124E-03 0.307E-03 -.347E-02 -.121E+00 -.921E+00 0.288E+04 0.145E+00 0.934E+00 -.287E+04 -.232E-01 -.126E-01 -.103E+01 -.145E-03 -.333E-03 -.328E-02 0.112E+01 -.201E+01 0.287E+04 -.111E+01 0.201E+01 -.287E+04 -.659E-02 0.589E-04 -.103E+01 -.821E-04 0.248E-03 -.336E-02 0.953E+00 0.162E+01 0.287E+04 -.962E+00 -.159E+01 -.287E+04 0.110E-01 -.260E-01 -.104E+01 -.508E-04 -.370E-03 -.315E-02 0.544E+00 0.136E+01 0.287E+04 -.534E+00 -.134E+01 -.287E+04 -.882E-02 -.206E-01 -.108E+01 -.880E-04 0.248E-03 -.322E-02 -.936E+00 0.233E+01 0.287E+04 0.942E+00 -.230E+01 -.287E+04 -.424E-02 -.334E-01 -.105E+01 -.940E-04 -.397E-03 -.310E-02 0.169E+01 0.902E+00 0.287E+04 -.168E+01 -.895E+00 -.287E+04 -.124E-01 -.652E-02 -.105E+01 -.579E-04 0.258E-03 -.312E-02 -.288E-01 -.211E+01 0.287E+04 0.318E-01 0.211E+01 -.287E+04 -.865E-03 -.281E-02 -.102E+01 0.476E-04 0.328E-03 -.346E-02 0.155E+00 -.149E+01 0.288E+04 -.180E+00 0.151E+01 -.287E+04 0.282E-01 -.159E-01 -.102E+01 0.112E-03 -.214E-03 -.338E-02 -.145E+01 -.814E+00 0.287E+04 0.143E+01 0.806E+00 -.287E+04 0.202E-01 0.671E-02 -.100E+01 0.159E-03 0.360E-03 -.356E-02 0.620E+00 -.207E+01 0.288E+04 -.613E+00 0.208E+01 -.288E+04 -.446E-02 -.143E-01 -.102E+01 0.638E-04 -.219E-03 -.321E-02 -.162E+01 0.161E+01 0.287E+04 0.162E+01 -.161E+01 -.287E+04 0.434E-02 -.158E-02 -.107E+01 0.769E-04 0.322E-03 -.320E-02 -.850E+00 0.160E+01 0.288E+04 0.863E+00 -.158E+01 -.288E+04 -.121E-01 -.251E-01 -.104E+01 0.609E-04 -.286E-03 -.303E-02 -.620E+00 0.129E+01 0.287E+04 0.619E+00 -.130E+01 -.287E+04 0.148E-02 0.836E-02 -.993E+00 0.694E-04 0.393E-03 -.319E-02 0.964E+00 0.843E+00 0.288E+04 -.970E+00 -.824E+00 -.288E+04 0.710E-02 -.201E-01 -.103E+01 0.833E-04 -.291E-03 -.305E-02 0.403E+00 -.205E+01 0.106E+04 -.407E+00 0.206E+01 -.106E+04 0.646E-02 -.125E-01 -.374E+00 0.147E-03 -.245E-03 -.116E-01 -.201E+01 0.327E+00 0.107E+04 0.202E+01 -.305E+00 -.107E+04 -.571E-02 -.229E-01 -.420E+00 -.152E-03 -.745E-03 -.115E-01 -.258E+01 -.270E+01 0.107E+04 0.259E+01 0.273E+01 -.107E+04 -.385E-02 -.340E-01 -.370E+00 -.375E-03 -.294E-03 -.114E-01 0.408E+01 0.622E+00 0.107E+04 -.407E+01 -.586E+00 -.107E+04 -.148E-01 -.357E-01 -.337E+00 0.153E-03 -.650E-03 -.115E-01 -.175E+00 0.165E+01 0.106E+04 0.175E+00 -.165E+01 -.106E+04 0.210E-02 0.647E-02 -.391E+00 -.106E-03 0.744E-03 -.115E-01 0.321E+01 0.424E+01 0.107E+04 -.317E+01 -.424E+01 -.107E+04 -.492E-01 -.284E-02 -.405E+00 -.274E-04 0.247E-03 -.114E-01 0.534E+00 -.141E+01 0.107E+04 -.515E+00 0.143E+01 -.107E+04 -.205E-01 -.237E-01 -.351E+00 -.106E-03 0.504E-03 -.115E-01 0.145E+01 0.244E+01 0.106E+04 -.139E+01 -.243E+01 -.106E+04 -.689E-01 -.566E-02 -.441E+00 0.289E-04 0.189E-03 -.115E-01 -.381E+01 0.202E+00 0.108E+04 0.378E+01 -.158E+00 -.108E+04 0.256E-01 -.440E-01 -.395E+00 -.193E-03 -.532E-03 -.113E-01 -.593E+00 -.597E+01 0.107E+04 0.598E+00 0.596E+01 -.107E+04 -.313E-02 0.307E-02 -.355E+00 -.216E-04 -.336E-03 -.114E-01 0.166E+01 0.564E+00 0.108E+04 -.166E+01 -.564E+00 -.108E+04 0.530E-02 -.416E-03 -.321E+00 0.191E-03 -.437E-03 -.114E-01 0.268E+01 -.533E+01 0.107E+04 -.268E+01 0.533E+01 -.107E+04 0.498E-02 0.796E-02 -.358E+00 0.250E-03 -.250E-03 -.117E-01 -.317E+01 0.392E+01 0.106E+04 0.315E+01 -.392E+01 -.106E+04 0.125E-01 -.120E-02 -.408E+00 -.703E-04 0.330E-03 -.116E-01 -.336E+00 0.769E+00 0.106E+04 0.321E+00 -.789E+00 -.106E+04 0.173E-01 0.199E-01 -.426E+00 0.135E-03 0.626E-03 -.118E-01 -.105E+01 0.557E+01 0.107E+04 0.100E+01 -.558E+01 -.107E+04 0.447E-01 0.630E-02 -.410E+00 0.692E-04 0.432E-03 -.115E-01 0.901E-01 -.266E+01 0.105E+04 -.873E-01 0.257E+01 -.105E+04 -.418E-02 0.921E-01 -.507E+00 0.765E-04 0.414E-03 -.118E-01 0.999E+01 0.174E+02 -.742E+03 -.996E+01 -.174E+02 0.742E+03 -.288E-01 0.924E-02 0.315E+00 0.122E-03 0.127E-04 -.117E-01 0.154E+02 -.558E+01 -.735E+03 -.154E+02 0.558E+01 0.735E+03 0.128E-01 -.216E-02 0.368E+00 0.297E-03 -.569E-03 -.117E-01 0.102E+02 0.961E+01 -.767E+03 -.103E+02 -.961E+01 0.766E+03 0.339E-01 -.899E-02 0.376E+00 0.340E-04 -.209E-03 -.117E-01 0.233E+01 -.361E+01 -.764E+03 -.235E+01 0.358E+01 0.764E+03 0.267E-01 0.273E-01 0.415E+00 -.122E-03 -.689E-03 -.115E-01 0.262E+01 0.145E+02 -.778E+03 -.260E+01 -.145E+02 0.778E+03 -.218E-01 0.136E-01 0.373E+00 -.134E-03 0.708E-03 -.114E-01 -.381E+01 -.546E+01 -.780E+03 0.380E+01 0.545E+01 0.780E+03 0.253E-02 0.726E-02 0.402E+00 -.323E-03 0.109E-03 -.111E-01 0.326E+01 0.639E+01 -.781E+03 -.326E+01 -.642E+01 0.781E+03 0.106E-02 0.276E-01 0.384E+00 -.108E-03 0.486E-03 -.114E-01 0.672E+01 -.595E+01 -.774E+03 -.671E+01 0.601E+01 0.774E+03 -.151E-01 -.615E-01 0.393E+00 0.442E-04 0.394E-04 -.115E-01 -.160E+02 -.802E+01 -.745E+03 0.160E+02 0.801E+01 0.745E+03 -.130E-01 0.218E-01 0.429E+00 -.395E-03 -.578E-03 -.112E-01 -.930E+01 0.145E+02 -.741E+03 0.938E+01 -.145E+02 0.740E+03 -.855E-01 0.918E-02 0.429E+00 -.422E-04 0.272E-03 -.115E-01 -.226E+01 -.972E+01 -.720E+03 0.225E+01 0.975E+01 0.720E+03 0.162E-01 -.172E-01 0.300E+00 0.217E-03 -.452E-03 -.115E-01 -.102E+02 0.591E+01 -.771E+03 0.102E+02 -.598E+01 0.771E+03 0.133E-02 0.706E-01 0.409E+00 -.116E-03 0.712E-04 -.116E-01 -.632E+01 -.157E+02 -.756E+03 0.632E+01 0.158E+02 0.755E+03 0.238E-02 -.860E-01 0.465E+00 -.748E-04 -.137E-03 -.113E-01 -.173E+01 -.144E+01 -.786E+03 0.171E+01 0.144E+01 0.786E+03 0.209E-01 -.843E-03 0.378E+00 0.270E-03 0.466E-03 -.116E-01 0.376E+01 -.195E+02 -.775E+03 -.376E+01 0.194E+02 0.774E+03 -.129E-04 0.958E-01 0.214E+00 0.355E-03 -.243E-03 -.115E-01 -.405E+01 0.669E+01 -.783E+03 0.407E+01 -.668E+01 0.783E+03 -.150E-01 -.627E-02 0.376E+00 -.295E-04 0.708E-03 -.116E-01 0.141E+02 0.588E+02 -.242E+04 -.141E+02 -.593E+02 0.242E+04 -.167E-02 0.532E+00 0.158E+01 0.285E-03 0.531E-04 -.351E-02 0.282E+02 0.604E+02 -.260E+04 -.281E+02 -.606E+02 0.260E+04 -.274E-01 0.155E+00 0.975E+00 -.135E-04 0.263E-03 -.333E-02 0.704E+02 0.549E+02 -.251E+04 -.709E+02 -.558E+02 0.250E+04 0.441E+00 0.812E+00 0.215E+01 0.214E-03 -.313E-03 -.354E-02 -.122E+02 0.684E+02 -.258E+04 0.122E+02 -.684E+02 0.258E+04 -.284E-01 0.432E-01 0.905E+00 -.143E-03 0.639E-03 -.321E-02 0.236E+02 -.838E+02 -.246E+04 -.233E+02 0.846E+02 0.246E+04 -.329E+00 -.807E+00 0.230E+01 0.549E-03 -.397E-03 -.325E-02 0.110E+02 -.239E+02 -.262E+04 -.110E+02 0.239E+02 0.262E+04 0.603E-01 -.796E-01 0.884E+00 0.652E-04 0.144E-03 -.305E-02 0.517E+02 -.266E+02 -.257E+04 -.521E+02 0.269E+02 0.257E+04 0.383E+00 -.227E+00 0.118E+01 -.780E-04 -.294E-03 -.327E-02 0.869E+01 0.861E+01 -.264E+04 -.871E+01 -.857E+01 0.264E+04 0.210E-01 -.446E-01 0.970E+00 -.285E-03 0.251E-03 -.306E-02 0.125E+02 0.174E+02 -.264E+04 -.125E+02 -.175E+02 0.264E+04 0.392E-01 0.109E+00 0.971E+00 0.167E-03 0.102E-03 -.339E-02 -.257E+01 0.125E+02 -.262E+04 0.247E+01 -.125E+02 0.262E+04 0.971E-01 0.127E-01 0.982E+00 -.260E-03 -.208E-03 -.340E-02 -.289E+02 0.195E+02 -.263E+04 0.289E+02 -.195E+02 0.263E+04 0.254E-01 0.205E-01 0.952E+00 -.116E-04 0.519E-03 -.328E-02 -.818E+02 0.242E+02 -.252E+04 0.819E+02 -.243E+02 0.252E+04 -.122E+00 0.895E-01 0.673E+00 -.249E-03 0.798E-04 -.334E-02 -.127E+02 -.234E+02 -.263E+04 0.127E+02 0.235E+02 0.263E+04 -.318E-01 -.494E-01 0.946E+00 -.176E-03 -.286E-05 -.322E-02 -.442E+02 -.867E+02 -.247E+04 0.446E+02 0.868E+02 0.247E+04 -.423E+00 -.273E-01 0.216E+00 -.250E-04 -.355E-03 -.339E-02 -.662E+01 -.527E+02 -.262E+04 0.668E+01 0.528E+02 0.262E+04 -.594E-01 -.130E+00 0.941E+00 0.394E-03 -.169E-03 -.317E-02 -.375E+02 -.296E+02 -.261E+04 0.375E+02 0.296E+02 0.261E+04 -.297E-01 -.261E-01 0.910E+00 -.463E-03 -.312E-03 -.308E-02 -.200E+02 0.268E+02 -.227E+03 0.196E+02 -.265E+02 0.222E+03 0.728E+00 -.139E+01 0.451E+01 -.207E-05 0.191E-05 0.321E-03 -.602E+02 -.487E+02 -.256E+03 0.656E+02 0.527E+02 0.251E+03 -.450E+01 -.317E+01 0.521E+01 -.309E-05 -.276E-04 0.273E-03 -.311E+02 0.314E+02 -.319E+03 0.380E+02 -.349E+02 0.323E+03 -.676E+01 0.357E+01 -.307E+01 0.596E-04 -.323E-04 0.344E-03 0.235E+02 -.906E+02 -.335E+03 -.242E+02 0.985E+02 0.338E+03 0.564E+00 -.773E+01 -.309E+01 0.222E-04 0.116E-04 0.357E-03 -.246E+02 -.127E+03 -.168E+04 -.258E+01 0.119E+03 0.169E+04 0.258E+02 0.697E+01 -.389E+01 0.788E-04 -.771E-04 0.185E-02 0.166E+03 -.649E+01 -.182E+04 -.196E+03 -.147E+02 0.179E+04 0.298E+02 0.212E+02 0.253E+02 0.176E-03 -.170E-03 0.208E-02 -.198E+03 0.277E+03 -.166E+04 0.219E+03 -.315E+03 0.167E+04 -.210E+02 0.378E+02 -.738E+01 -.332E-04 0.988E-05 0.193E-02 0.261E+03 0.337E+02 -.166E+04 -.311E+03 -.401E+02 0.167E+04 0.494E+02 0.620E+01 -.107E+02 0.173E-04 -.662E-04 0.203E-02 -.183E+03 -.151E+03 -.173E+04 0.186E+03 0.160E+03 0.175E+04 -.223E+01 -.887E+01 -.133E+02 0.228E-04 -.531E-04 0.195E-02 ----------------------------------------------------------------------------------------------- -.717E+02 -.549E+02 0.606E+01 -.227E-12 0.597E-12 -.230E-10 0.717E+02 0.549E+02 -.561E+01 0.303E-03 -.403E-03 -.462E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00208 6.36544 0.01823 0.001849 -0.001052 -0.008053 9.61884 8.76639 0.01602 0.002124 -0.001668 -0.004659 8.23241 6.36659 0.01696 0.001402 -0.000449 -0.009253 6.84463 8.76664 0.02533 0.000819 -0.001804 -0.006026 12.38745 3.96438 0.01966 0.001904 -0.000252 -0.005934 11.00383 1.56234 0.03031 0.001365 -0.000242 -0.003627 9.61790 3.96418 0.02030 0.001444 -0.000346 -0.008610 2.68876 1.56537 0.01955 0.001139 0.000765 -0.008242 15.16063 8.76613 0.03103 0.002104 -0.001070 -0.004291 13.77257 6.36714 0.01602 0.003069 -0.000867 -0.004855 12.38768 8.76582 0.02335 0.002454 -0.000830 -0.004390 5.45945 6.36630 0.01477 0.002164 0.000308 -0.007182 8.23119 1.56260 0.02569 0.001913 -0.000571 -0.005818 6.84682 3.96368 0.01830 0.001132 -0.000301 -0.012205 5.45997 1.56283 0.02350 0.001138 -0.000752 -0.009609 4.07344 3.96408 0.01352 0.000904 -0.000708 -0.010821 12.38800 7.16078 2.31591 0.002156 -0.000520 -0.007969 11.00325 4.75746 2.31483 0.000217 -0.001030 -0.012002 9.61828 7.16401 2.31161 -0.001349 -0.003246 -0.005545 13.77447 4.76009 2.30635 -0.000580 -0.000508 -0.007995 11.00336 9.56115 2.32213 0.001328 0.001070 -0.007765 4.07614 2.36112 2.31562 -0.002569 -0.000606 -0.011912 8.23383 9.56579 2.31268 -0.001429 -0.001203 -0.009703 12.39235 2.35779 2.32063 -0.006519 0.003145 -0.004593 8.23102 4.76029 2.30983 -0.001503 -0.000277 -0.009170 6.84356 7.16069 2.31295 0.001865 -0.000521 -0.004862 5.45811 4.75934 2.30424 -0.001493 -0.000734 -0.015998 15.16062 7.15888 2.31640 0.000547 0.000915 -0.004022 9.61867 2.35619 2.32068 -0.000401 0.002438 -0.008443 13.77374 9.56040 2.32558 0.001879 -0.000130 -0.006615 6.84541 2.35878 2.31842 0.001507 0.000579 -0.011564 16.54712 9.55456 2.33379 -0.001250 -0.000575 -0.006353 5.45960 3.15140 4.56660 -0.000569 -0.001091 -0.013157 4.06866 5.55286 4.55354 -0.000610 -0.000365 -0.001456 2.68250 3.15210 4.57046 -0.007774 -0.001344 -0.014308 12.38366 5.55088 4.56570 -0.001035 0.001296 -0.008976 6.84647 0.75616 4.58398 -0.001546 0.000375 -0.010288 11.00231 7.95654 4.57753 -0.001675 -0.001992 -0.009386 4.07238 0.75771 4.57872 -0.002187 -0.003213 -0.011947 13.77344 7.96132 4.57577 -0.000550 -0.000900 -0.006141 9.62038 5.55282 4.56273 -0.016398 0.007171 0.013537 8.23884 3.15139 4.56789 0.000417 0.002732 -0.010098 6.84347 5.55506 4.55506 0.005637 0.008353 0.011004 11.00345 3.14763 4.57721 -0.007074 0.005049 -0.002000 8.23091 7.96953 4.55991 0.000511 -0.026902 0.023944 1.29922 0.75419 4.58331 -0.001102 -0.001905 -0.010931 5.45885 7.94883 4.59093 -0.000316 -0.001102 -0.003661 9.61796 0.75230 4.58840 0.001398 -0.001203 -0.008043 6.84574 3.93534 6.83475 -0.011246 0.002355 -0.025821 5.45610 1.54321 6.88064 0.000142 -0.001149 -0.011108 4.05310 3.93550 6.83546 -0.004052 -0.009899 -0.021642 8.23064 1.54793 6.88605 0.000153 -0.002734 -0.025177 5.45213 6.34484 6.85347 0.008125 0.000880 -0.013148 15.15287 8.75366 6.88932 -0.001146 -0.002994 -0.005801 13.75187 6.35777 6.84022 0.000504 -0.003661 -0.003798 12.38338 8.75524 6.88292 -0.000846 -0.001683 -0.007670 2.67939 1.54396 6.88023 -0.001431 -0.000479 -0.013078 12.37766 3.94911 6.87332 -0.000930 -0.000074 -0.007380 10.99790 1.54909 6.88713 -0.006267 0.002842 -0.008691 9.61991 3.94775 6.87411 0.021820 -0.002970 -0.076125 9.61560 8.75610 6.87568 -0.010522 -0.015648 -0.011434 8.24398 6.36562 6.82964 -0.013012 0.044769 -0.072765 6.84577 8.75511 6.88079 0.004448 -0.017675 -0.010890 11.00032 6.35292 6.87361 -0.014322 -0.004982 -0.001999 8.27564 3.72259 9.71666 0.338193 -1.079349 0.196069 8.28311 5.44359 8.82627 0.970734 0.909809 -0.197439 5.54303 4.89626 9.60226 0.150616 0.045226 0.036489 4.69074 6.19421 9.59812 -0.083064 0.113198 0.141268 7.68941 5.02261 9.48233 -1.412266 -0.299062 0.801171 4.73334 5.29692 9.22524 -0.105780 0.060946 0.002376 8.50504 3.28581 10.68337 -0.199289 0.030507 0.046025 6.39977 4.38874 11.56941 0.058835 -0.142618 0.178684 7.81487 4.57647 11.31480 0.324145 0.400523 -0.578128 ----------------------------------------------------------------------------------- total drift: -0.000245 -0.000110 -0.004733 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0052364019 eV energy without entropy= -454.0036490588 energy(sigma->0) = -454.00470729 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 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 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.837 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.215 7.802 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.215 7.203 7.793 53 0.362 0.215 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.209 7.801 61 0.376 0.216 7.202 7.793 62 0.382 0.225 7.216 7.823 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.794 65 1.057 0.781 0.373 2.211 66 1.165 0.706 0.353 2.223 67 1.161 0.645 0.352 2.158 68 1.181 0.631 0.354 2.166 69 0.151 0.632 0.000 0.784 70 0.147 0.639 0.000 0.787 71 0.152 0.629 0.000 0.781 72 0.154 0.625 0.000 0.779 73 0.529 0.673 0.092 1.293 -------------------------------------------------- tot 29.39 21.58 462.38 513.34 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): 6239.356 User time (sec): 4677.201 System time (sec): 1562.155 Elapsed time (sec): 6241.440 Maximum memory used (kb): 212052. Average memory used (kb): N/A Minor page faults: 144495 Major page faults: 0 Voluntary context switches: 3076