vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 08:22:52 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 41 2.77 19 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 62 2.78 45 2.78 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.79 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.77 58 2.78 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.13 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 53 2.79 60 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.541 0.404 0.327- 69 1.10 71 1.53 66 1.73 66 0.453 0.565 0.300- 69 0.97 65 1.73 62 2.13 49 2.74 67 0.247 0.507 0.329- 70 0.98 68 1.55 68 0.104 0.642 0.329- 70 0.97 67 1.55 69 0.447 0.507 0.324- 66 0.97 65 1.10 70 0.151 0.546 0.318- 68 0.97 67 0.98 71 0.605 0.348 0.374- 65 1.53 72 0.332 0.479 0.394- 73 0.475 0.454 0.400- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660808130 0.663051140 0.000682790 0.411042900 0.913050670 0.000537180 0.410988440 0.663123020 0.000668920 0.160796640 0.913112490 0.000892870 0.910794810 0.412929110 0.000722310 0.911147390 0.162728680 0.001042250 0.661059970 0.412911970 0.000775930 0.161028440 0.163025490 0.000739690 0.910845450 0.913035160 0.001049580 0.910573590 0.663192630 0.000567740 0.660794720 0.912975700 0.000767950 0.160815020 0.663095070 0.000552310 0.661044800 0.162713110 0.000910420 0.411156780 0.412804650 0.000691840 0.411060480 0.162815780 0.000895120 0.160976950 0.412843570 0.000585250 0.744407360 0.745864830 0.079774870 0.744751080 0.495542030 0.079761260 0.494496470 0.746175190 0.079645380 0.994456860 0.495807060 0.079437810 0.494625710 0.995759200 0.079965780 0.244836430 0.246010060 0.079879980 0.244645660 0.996295070 0.079669040 0.995070630 0.245598000 0.079928520 0.494658620 0.495790390 0.079547790 0.244342490 0.745883370 0.079595230 0.244563150 0.495651570 0.079404230 0.994562380 0.745650810 0.079720780 0.744956050 0.245349560 0.079890980 0.744417710 0.995762530 0.080070290 0.494622820 0.245707920 0.079920030 0.994894850 0.995236750 0.080328620 0.328406730 0.328423740 0.157458680 0.077847130 0.578369580 0.156726560 0.077999490 0.328382750 0.157474970 0.827950630 0.578156760 0.157267120 0.578103460 0.078774500 0.157879500 0.577989890 0.828773610 0.157675220 0.327876410 0.079074650 0.157727560 0.827738770 0.829277380 0.157525160 0.578753590 0.578420160 0.157103200 0.579214330 0.328213450 0.157293580 0.328193520 0.578709750 0.156738840 0.828954870 0.327628130 0.157579370 0.327233450 0.830382220 0.156984080 0.077999840 0.078708010 0.157869650 0.078282000 0.828304500 0.157921800 0.828416090 0.078391910 0.157996640 0.412446050 0.410340320 0.235443110 0.411660460 0.160771950 0.237023180 0.160153630 0.410670400 0.235591850 0.661842930 0.161238700 0.237095940 0.161360510 0.661549340 0.235560000 0.910987910 0.911782740 0.237224310 0.909453570 0.662407050 0.235508080 0.661159290 0.911868930 0.237047840 0.161234140 0.161017540 0.237022630 0.910880900 0.411419350 0.236743200 0.911493610 0.161295830 0.237255050 0.662709370 0.411109650 0.236432040 0.411340860 0.912233210 0.236848730 0.411757380 0.664026690 0.234652770 0.161475860 0.912184630 0.236992320 0.661466080 0.661932020 0.236755810 0.540610670 0.404417560 0.326641150 0.453363870 0.565280480 0.300245050 0.246932750 0.506629210 0.329183000 0.104016050 0.642244820 0.328521130 0.446832960 0.507457280 0.323829430 0.151182380 0.546067170 0.318039400 0.604555670 0.347585620 0.373816940 0.331679640 0.479121150 0.394247630 0.475364600 0.454184170 0.400216170 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66080813 0.66305114 0.00068279 0.41104290 0.91305067 0.00053718 0.41098844 0.66312302 0.00066892 0.16079664 0.91311249 0.00089287 0.91079481 0.41292911 0.00072231 0.91114739 0.16272868 0.00104225 0.66105997 0.41291197 0.00077593 0.16102844 0.16302549 0.00073969 0.91084545 0.91303516 0.00104958 0.91057359 0.66319263 0.00056774 0.66079472 0.91297570 0.00076795 0.16081502 0.66309507 0.00055231 0.66104480 0.16271311 0.00091042 0.41115678 0.41280465 0.00069184 0.41106048 0.16281578 0.00089512 0.16097695 0.41284357 0.00058525 0.74440736 0.74586483 0.07977487 0.74475108 0.49554203 0.07976126 0.49449647 0.74617519 0.07964538 0.99445686 0.49580706 0.07943781 0.49462571 0.99575920 0.07996578 0.24483643 0.24601006 0.07987998 0.24464566 0.99629507 0.07966904 0.99507063 0.24559800 0.07992852 0.49465862 0.49579039 0.07954779 0.24434249 0.74588337 0.07959523 0.24456315 0.49565157 0.07940423 0.99456238 0.74565081 0.07972078 0.74495605 0.24534956 0.07989098 0.74441771 0.99576253 0.08007029 0.49462282 0.24570792 0.07992003 0.99489485 0.99523675 0.08032862 0.32840673 0.32842374 0.15745868 0.07784713 0.57836958 0.15672656 0.07799949 0.32838275 0.15747497 0.82795063 0.57815676 0.15726712 0.57810346 0.07877450 0.15787950 0.57798989 0.82877361 0.15767522 0.32787641 0.07907465 0.15772756 0.82773877 0.82927738 0.15752516 0.57875359 0.57842016 0.15710320 0.57921433 0.32821345 0.15729358 0.32819352 0.57870975 0.15673884 0.82895487 0.32762813 0.15757937 0.32723345 0.83038222 0.15698408 0.07799984 0.07870801 0.15786965 0.07828200 0.82830450 0.15792180 0.82841609 0.07839191 0.15799664 0.41244605 0.41034032 0.23544311 0.41166046 0.16077195 0.23702318 0.16015363 0.41067040 0.23559185 0.66184293 0.16123870 0.23709594 0.16136051 0.66154934 0.23556000 0.91098791 0.91178274 0.23722431 0.90945357 0.66240705 0.23550808 0.66115929 0.91186893 0.23704784 0.16123414 0.16101754 0.23702263 0.91088090 0.41141935 0.23674320 0.91149361 0.16129583 0.23725505 0.66270937 0.41110965 0.23643204 0.41134086 0.91223321 0.23684873 0.41175738 0.66402669 0.23465277 0.16147586 0.91218463 0.23699232 0.66146608 0.66193202 0.23675581 0.54061067 0.40441756 0.32664115 0.45336387 0.56528048 0.30024505 0.24693275 0.50662921 0.32918300 0.10401605 0.64224482 0.32852113 0.44683296 0.50745728 0.32382943 0.15118238 0.54606717 0.31803940 0.60455567 0.34758562 0.37381694 0.33167964 0.47912115 0.39424763 0.47536460 0.45418417 0.40021617 position of ions in cartesian coordinates (Angst): 11.00190328 6.36630964 0.01983670 9.61864109 8.76668922 0.01560637 8.23257607 6.36699980 0.01943374 6.84452877 8.76728279 0.02594003 12.38694160 3.96475387 0.02098485 11.00387725 1.56244534 0.03027988 9.61806163 3.96458930 0.02254264 2.68902957 1.56529517 0.02148978 15.15981550 8.76654030 0.03049283 13.77181205 6.36766816 0.01649422 12.38719870 8.76596940 0.02231080 5.45877369 6.36673144 0.01604594 8.23092879 1.56229585 0.02644990 6.84681528 3.96355886 0.02009962 5.45994702 1.56328163 0.02600540 4.07331253 3.96393256 0.01700292 12.38783298 7.16144830 2.31765239 11.00399205 4.75796483 2.31725699 9.61881665 7.16442823 2.31389039 13.77392400 4.76050952 2.30785998 11.00380579 9.56081818 2.32319879 4.07822103 2.36207454 2.32070609 8.23527279 9.56596336 2.31457777 12.39370760 2.35811813 2.32211629 8.23261898 4.76034947 2.31105517 6.84376705 7.16162631 2.31243342 5.45906622 4.75901658 2.30688440 15.16009001 7.15939338 2.31608095 9.61933530 2.35573273 2.32102567 13.77324293 9.56085016 2.32623505 6.84590261 2.35917353 2.32186964 16.54734304 9.55580186 2.33374016 5.46161255 3.15337249 4.57455444 4.06924563 5.55323656 4.55328459 2.68514555 3.15297892 4.57502771 12.38438762 5.55119316 4.56898916 6.84605711 0.75635623 4.58678028 11.00237991 7.95749997 4.58084545 4.07347894 0.75923813 4.58236606 13.77411314 7.96233693 4.57648585 9.62302535 5.55372221 4.56422689 8.24112535 3.15135338 4.56975789 6.84669649 5.55650272 4.55364136 11.00672880 3.14573341 4.57806078 8.23118583 7.97294509 4.56076617 1.30109020 0.75571782 4.58649411 5.45956851 7.95299579 4.58800920 9.61912709 0.75268278 4.59018348 6.84744840 3.93989751 6.84019023 5.45526907 1.54365773 6.88609508 4.05213760 3.94306679 6.84451149 8.23160425 1.54813924 6.88820893 5.45625281 6.35189006 6.84358617 15.15445221 8.75451515 6.89193839 13.75503968 6.36012539 6.84207777 12.38510533 8.75534271 6.88681151 2.68017917 1.54601577 6.88607910 12.37952679 3.95025786 6.87796098 10.99977283 1.54868778 6.89283146 9.62635730 3.94728426 6.86892104 9.61741299 8.75884035 6.88102689 8.24611068 6.37567642 6.81722895 6.84691567 8.75837391 6.88519852 11.00299412 6.35556437 6.87832734 8.23556408 3.88302992 9.48971327 8.16000304 5.42756109 8.72284289 5.54619173 4.86441879 9.56356014 4.71346695 6.16653700 9.54433122 7.76705553 4.87236954 9.40802602 4.70323937 5.24308380 9.23981168 8.62947087 3.33735598 10.86028375 6.33328241 4.60029915 11.45384458 7.78806616 4.36086583 11.62724506 -------------------------------------------------------------------------------------------------------- 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 4618 (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) : 0.4223268E+04 (-0.2538218E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14409.065195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004046 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634913 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403857.25061599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.49080235 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00070200 eigenvalues EBANDS = 2474.41718274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.26820544 eV energy without entropy = 4223.26890744 energy(sigma->0) = 4223.26843944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4326455E+04 (-0.3926027E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14409.065195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004046 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634913 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403857.25061599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.49080235 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00202037 eigenvalues EBANDS = -1852.04102281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.18727774 eV energy without entropy = -103.18929811 energy(sigma->0) = -103.18795120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3233872E+03 (-0.3020242E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14409.065195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004046 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634913 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403857.25061599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.49080235 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00928689 eigenvalues EBANDS = -2175.43551072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.57449913 eV energy without entropy = -426.58378602 energy(sigma->0) = -426.57759476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8568670E+01 (-0.8462156E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14409.065195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004046 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634913 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403857.25061599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.49080235 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01038133 eigenvalues EBANDS = -2184.00527533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14316930 eV energy without entropy = -435.15355063 energy(sigma->0) = -435.14662975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2890913E+00 (-0.2883641E+00) number of electron 674.0000009 magnetization 69.8664223 augmentation part 188.2817428 magnetization 53.6697090 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14409.065195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97885E+01 rms(broyden)= 0.97881E+01 rms(prec ) = 0.98668E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634913 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403857.25061599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.49080235 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01040446 eigenvalues EBANDS = -2184.29438978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.43226063 eV energy without entropy = -435.44266508 energy(sigma->0) = -435.43572878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4644976E+02 (-0.1118550E+02) number of electron 674.0000009 magnetization 67.4386479 augmentation part 199.5963469 magnetization 50.4016614 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.886663 electrons x Angstroem Tr[quadrupol] -14396.072075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023000 eV added-field ion interaction 10.136514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74064E+01 rms(broyden)= 0.74058E+01 rms(prec ) = 0.80367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 0.8386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.76581789 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403016.09816093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04758218 PAW double counting = 51927.52552435 -50219.44368713 entropy T*S EENTRO = -0.00332385 eigenvalues EBANDS = -2903.87952093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98250291 eV energy without entropy = -388.97917906 energy(sigma->0) = -388.98139496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.4304161E+03 (-0.4410241E+02) number of electron 674.0000008 magnetization 66.0505569 augmentation part 181.5582920 magnetization 45.9368709 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.720586 electrons x Angstroem Tr[quadrupol] -14416.478403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.321349 eV added-field ion interaction -76.831139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15238E+02 rms(broyden)= 0.15237E+02 rms(prec ) = 0.20616E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5530 0.9769 0.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.49981596 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403807.30334376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.96657037 PAW double counting = 55332.40334919 -53653.13043522 entropy T*S EENTRO = 0.00241501 eigenvalues EBANDS = -2416.94021847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -819.39858142 eV energy without entropy = -819.40099642 energy(sigma->0) = -819.39938642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9903 total energy-change (2. order) : 0.3295281E+03 (-0.9999269E+01) number of electron 674.0000009 magnetization 62.9380473 augmentation part 194.8449706 magnetization 52.0981134 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.124309 electrons x Angstroem Tr[quadrupol] -14413.591359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036981 eV added-field ion interaction 26.271391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89086E+01 rms(broyden)= 0.89083E+01 rms(prec ) = 0.10018E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6001 1.3266 0.3189 0.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.88671376 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403656.12195270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.23708485 PAW double counting = 57112.27004097 -55455.93629000 entropy T*S EENTRO = 0.00967705 eigenvalues EBANDS = -2319.31902116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -489.87048173 eV energy without entropy = -489.88015878 energy(sigma->0) = -489.87370741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.6061435E+02 (-0.6912327E+01) number of electron 674.0000009 magnetization 59.9224046 augmentation part 199.7148723 magnetization 49.9827395 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.921562 electrons x Angstroem Tr[quadrupol] -14391.562949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024846 eV added-field ion interaction -27.033070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63249E+01 rms(broyden)= 0.63247E+01 rms(prec ) = 0.87590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 1.7298 0.6757 0.3337 0.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.59438739 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -402950.04675562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.21920107 PAW double counting = 60015.00065316 -58391.41856738 entropy T*S EENTRO = -0.00432313 eigenvalues EBANDS = -2884.70399475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.25613375 eV energy without entropy = -429.25181062 energy(sigma->0) = -429.25469270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) : 0.6205712E+02 (-0.3400814E+01) number of electron 674.0000009 magnetization 57.5898811 augmentation part 200.0261615 magnetization 43.0235071 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.411089 electrons x Angstroem Tr[quadrupol] -14418.309504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058252 eV added-field ion interaction -49.813136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23322E+01 rms(broyden)= 0.23320E+01 rms(prec ) = 0.27999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7320 1.8891 0.6662 0.6662 0.3194 0.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.78091556 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403605.52941289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.62058313 PAW double counting = 60751.39911951 -59124.03949779 entropy T*S EENTRO = -0.03282266 eigenvalues EBANDS = -2153.50116642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.19901606 eV energy without entropy = -367.16619340 energy(sigma->0) = -367.18807517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.3939252E+01 (-0.1354594E+01) number of electron 674.0000010 magnetization 56.2022717 augmentation part 201.3815685 magnetization 40.3831439 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.019741 electrons x Angstroem Tr[quadrupol] -14415.166534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.755788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28501E+01 rms(broyden)= 0.28495E+01 rms(prec ) = 0.33842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 2.1381 0.6401 0.5310 0.5310 0.2951 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89650429 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403472.24606794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91302463 PAW double counting = 61371.30931270 -59749.95993501 entropy T*S EENTRO = 0.00811717 eigenvalues EBANDS = -2332.16248988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.13826853 eV energy without entropy = -371.14638570 energy(sigma->0) = -371.14097426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10108 total energy-change (2. order) : 0.7470655E+00 (-0.3756363E+00) number of electron 674.0000010 magnetization 55.0573449 augmentation part 201.2726159 magnetization 37.6675570 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.447173 electrons x Angstroem Tr[quadrupol] -14414.289577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005850 eV added-field ion interaction 18.454126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20730E+01 rms(broyden)= 0.20729E+01 rms(prec ) = 0.26328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 2.1606 0.5529 0.5529 0.6301 0.1193 0.2838 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.10057931 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403451.71934095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63123046 PAW double counting = 61799.37093795 -60181.86680034 entropy T*S EENTRO = 0.00317232 eigenvalues EBANDS = -2367.01424731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.39120306 eV energy without entropy = -370.39437538 energy(sigma->0) = -370.39226050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.1949364E+01 (-0.2140902E+00) number of electron 674.0000010 magnetization 53.7426696 augmentation part 201.0512184 magnetization 38.2509070 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.419708 electrons x Angstroem Tr[quadrupol] -14410.841850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005153 eV added-field ion interaction 16.068458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14283E+01 rms(broyden)= 0.14282E+01 rms(prec ) = 0.15314E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6617 2.0708 0.6849 0.6849 0.5795 0.5795 0.1193 0.2872 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.71560767 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403403.16507863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.52760755 PAW double counting = 61942.57625543 -60326.28972494 entropy T*S EENTRO = -0.00788428 eigenvalues EBANDS = -2410.80061527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.34056697 eV energy without entropy = -372.33268269 energy(sigma->0) = -372.33793888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.4445083E+01 (-0.1645995E+00) number of electron 674.0000009 magnetization 52.6811320 augmentation part 200.8688479 magnetization 36.4829784 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.311772 electrons x Angstroem Tr[quadrupol] -14408.404500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002844 eV added-field ion interaction 10.075724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12835E+01 rms(broyden)= 0.12835E+01 rms(prec ) = 0.14096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6400 1.9838 0.8421 0.8421 0.5610 0.5610 0.1193 0.3119 0.3119 0.2268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.72518411 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403371.20847657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04468154 PAW double counting = 61783.89663706 -60165.16217052 entropy T*S EENTRO = 0.00069030 eigenvalues EBANDS = -2440.18546138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.78564996 eV energy without entropy = -376.78634025 energy(sigma->0) = -376.78588006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.2944375E+01 (-0.1061598E+00) number of electron 674.0000009 magnetization 49.8787567 augmentation part 200.6977005 magnetization 34.0887711 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.262099 electrons x Angstroem Tr[quadrupol] -14408.674264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002010 eV added-field ion interaction 6.124389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10172E+01 rms(broyden)= 0.10172E+01 rms(prec ) = 0.11118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7001 1.9139 1.2405 1.2405 0.5449 0.5449 0.5620 0.1193 0.3138 0.3138 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.77468259 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403385.20441582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.84751494 PAW double counting = 61622.76096635 -60001.41614340 entropy T*S EENTRO = -0.00103751 eigenvalues EBANDS = -2425.59485728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.73002462 eV energy without entropy = -379.72898711 energy(sigma->0) = -379.72967879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11515 total energy-change (2. order) :-0.7820442E+01 (-0.2402185E+00) number of electron 674.0000009 magnetization 47.3238210 augmentation part 200.4337336 magnetization 32.2932374 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.303245 electrons x Angstroem Tr[quadrupol] -14408.840634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002690 eV added-field ion interaction 16.133531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11597E+01 rms(broyden)= 0.11597E+01 rms(prec ) = 0.12814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 1.9469 1.3736 1.3736 0.7002 0.5678 0.5678 0.1193 0.3334 0.2964 0.2964 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.78314401 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403395.29201808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.58767716 PAW double counting = 61632.01125793 -60009.93682281 entropy T*S EENTRO = -0.00177405 eigenvalues EBANDS = -2428.80519605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.55046637 eV energy without entropy = -387.54869233 energy(sigma->0) = -387.54987503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.2876401E+01 (-0.1269988E+00) number of electron 674.0000009 magnetization 45.6957444 augmentation part 200.3249316 magnetization 30.9517537 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.342937 electrons x Angstroem Tr[quadrupol] -14408.584981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003441 eV added-field ion interaction 20.291638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87564E+00 rms(broyden)= 0.87562E+00 rms(prec ) = 0.10058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 1.8982 1.8982 0.9447 0.9447 0.5935 0.5935 0.5140 0.1193 0.3002 0.3002 0.2812 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.94050095 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403397.68561773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.62366594 PAW double counting = 61696.45771795 -60074.88248256 entropy T*S EENTRO = -0.00471341 eigenvalues EBANDS = -2430.97920416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.42686752 eV energy without entropy = -390.42215411 energy(sigma->0) = -390.42529638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) :-0.2576253E+01 (-0.4926468E-01) number of electron 674.0000009 magnetization 44.0710481 augmentation part 200.2824689 magnetization 29.8335648 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.298669 electrons x Angstroem Tr[quadrupol] -14408.683244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002610 eV added-field ion interaction 19.454542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83672E+00 rms(broyden)= 0.83672E+00 rms(prec ) = 0.97373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7178 2.0273 2.0273 0.9402 0.9402 0.6037 0.6037 0.5658 0.1193 0.3763 0.3763 0.3087 0.2380 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.10423609 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403402.99684408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.82689824 PAW double counting = 61656.81167951 -60034.99808360 entropy T*S EENTRO = -0.00900353 eigenvalues EBANDS = -2425.84526869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.00312056 eV energy without entropy = -392.99411703 energy(sigma->0) = -393.00011939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.2121452E+01 (-0.4383360E-01) number of electron 674.0000009 magnetization 40.9206730 augmentation part 200.2586816 magnetization 27.3521996 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.278794 electrons x Angstroem Tr[quadrupol] -14408.851232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002274 eV added-field ion interaction 16.496303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75965E+00 rms(broyden)= 0.75964E+00 rms(prec ) = 0.87485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7687 2.2473 2.2473 1.1821 1.1821 0.5716 0.5716 0.6621 0.6164 0.1193 0.3208 0.3208 0.2720 0.2467 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.14633271 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403410.57671106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.36084580 PAW double counting = 61599.03176141 -59976.86601258 entropy T*S EENTRO = -0.01206720 eigenvalues EBANDS = -2416.31198715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.12457256 eV energy without entropy = -395.11250536 energy(sigma->0) = -395.12055016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11873 total energy-change (2. order) :-0.3313965E+01 (-0.9937989E-01) number of electron 674.0000009 magnetization 37.7703667 augmentation part 200.2578436 magnetization 25.4082896 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.251513 electrons x Angstroem Tr[quadrupol] -14409.517492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001851 eV added-field ion interaction 14.882085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69214E+00 rms(broyden)= 0.69214E+00 rms(prec ) = 0.77169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 2.7068 2.2884 1.3065 1.3065 0.5714 0.5714 0.6824 0.6364 0.1193 0.3586 0.2936 0.2920 0.2920 0.2029 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.53253799 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403425.55607450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.05523669 PAW double counting = 61516.93914467 -59894.42688120 entropy T*S EENTRO = -0.01354422 eigenvalues EBANDS = -2401.07222265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.43853771 eV energy without entropy = -398.42499350 energy(sigma->0) = -398.43402297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11835 total energy-change (2. order) :-0.2936605E+01 (-0.7755367E-01) number of electron 674.0000009 magnetization 32.9859472 augmentation part 200.2389047 magnetization 21.7486776 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.217248 electrons x Angstroem Tr[quadrupol] -14410.134740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction 10.910052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56717E+00 rms(broyden)= 0.56716E+00 rms(prec ) = 0.61258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8631 3.7154 2.2900 1.4712 1.4712 0.5779 0.5779 0.7219 0.7219 0.5460 0.1193 0.3226 0.3226 0.3064 0.2430 0.2049 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.56097504 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403440.78354942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.86416972 PAW double counting = 61442.03631305 -59819.11836801 entropy T*S EENTRO = -0.01413095 eigenvalues EBANDS = -2383.02381724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.37514231 eV energy without entropy = -401.36101135 energy(sigma->0) = -401.37043199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12574 total energy-change (2. order) :-0.4351761E+01 (-0.1294425E+00) number of electron 674.0000009 magnetization 28.2055423 augmentation part 200.1160673 magnetization 18.6092247 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.094367 electrons x Angstroem Tr[quadrupol] -14411.437400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 4.457477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50628E+00 rms(broyden)= 0.50627E+00 rms(prec ) = 0.54424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9144 4.7268 2.2697 1.5760 1.5760 0.7793 0.7793 0.5797 0.5797 0.5256 0.4414 0.1193 0.3276 0.3064 0.3064 0.2483 0.2011 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10951962 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403468.73202281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.48276652 PAW double counting = 61344.92046595 -59721.25002086 entropy T*S EENTRO = -0.01527774 eigenvalues EBANDS = -2350.34559905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.72690286 eV energy without entropy = -405.71162512 energy(sigma->0) = -405.72181028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12532 total energy-change (2. order) :-0.3361006E+01 (-0.1086410E+00) number of electron 674.0000009 magnetization 24.0518018 augmentation part 199.9832490 magnetization 16.2822510 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.062531 electrons x Angstroem Tr[quadrupol] -14413.011314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.953678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49967E+00 rms(broyden)= 0.49966E+00 rms(prec ) = 0.54354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 5.3362 2.2770 1.6322 1.6322 0.8099 0.8099 0.5790 0.5790 0.5442 0.5442 0.1193 0.3309 0.3002 0.3002 0.2771 0.2360 0.2042 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69851147 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403496.83465892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.80841916 PAW double counting = 61271.07531161 -59646.94759662 entropy T*S EENTRO = -0.02261560 eigenvalues EBANDS = -2315.96854590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08790929 eV energy without entropy = -409.06529369 energy(sigma->0) = -409.08037076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12040 total energy-change (2. order) :-0.1949549E+01 (-0.6915923E-01) number of electron 674.0000009 magnetization 22.9963333 augmentation part 199.9282254 magnetization 17.1422318 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.215838 electrons x Angstroem Tr[quadrupol] -14414.640175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001363 eV added-field ion interaction -8.263313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52465E+00 rms(broyden)= 0.52464E+00 rms(prec ) = 0.56359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8819 5.3545 2.2794 1.6343 1.6343 0.8081 0.8081 0.5790 0.5790 0.5441 0.5441 0.1193 0.3320 0.2987 0.2987 0.2794 0.2354 0.2044 0.1968 0.0272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.38762732 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403519.70867908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24176333 PAW double counting = 61213.91082366 -59589.63379535 entropy T*S EENTRO = -0.02992803 eigenvalues EBANDS = -2288.30853602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03745867 eV energy without entropy = -411.00753064 energy(sigma->0) = -411.02748266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) :-0.3832786E+00 (-0.5766858E-02) number of electron 674.0000009 magnetization 24.3907705 augmentation part 199.9146362 magnetization 19.0713511 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.253909 electrons x Angstroem Tr[quadrupol] -14415.133022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001886 eV added-field ion interaction -8.963277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50618E+00 rms(broyden)= 0.50618E+00 rms(prec ) = 0.53770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8777 5.2422 2.2352 1.6096 1.6096 0.6820 0.8478 0.8478 0.5783 0.5783 0.5666 0.5666 0.1193 0.3292 0.3111 0.3111 0.2916 0.2426 0.2046 0.1981 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.68714038 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403525.43511686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90656752 PAW double counting = 61197.18346496 -59572.87569749 entropy T*S EENTRO = -0.02979491 eigenvalues EBANDS = -2281.96056638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42073728 eV energy without entropy = -411.39094236 energy(sigma->0) = -411.41080564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) : 0.3193849E+00 (-0.4516567E-02) number of electron 674.0000009 magnetization 26.5578327 augmentation part 199.9398212 magnetization 20.4074357 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.205582 electrons x Angstroem Tr[quadrupol] -14414.617301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001236 eV added-field ion interaction -6.643918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49505E+00 rms(broyden)= 0.49505E+00 rms(prec ) = 0.53108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 5.3872 1.9001 2.1880 1.5928 1.5928 0.8988 0.8988 0.5770 0.5770 0.6123 0.6123 0.4351 0.1193 0.3217 0.3217 0.3068 0.2650 0.2469 0.2027 0.1984 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.00714923 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403518.40454978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18316610 PAW double counting = 61222.47804957 -59598.25911507 entropy T*S EENTRO = -0.02989023 eigenvalues EBANDS = -2291.17942775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10135242 eV energy without entropy = -411.07146219 energy(sigma->0) = -411.09138901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) : 0.3277538E+00 (-0.9491821E-02) number of electron 674.0000009 magnetization 30.0246561 augmentation part 199.9743851 magnetization 22.4449582 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.157308 electrons x Angstroem Tr[quadrupol] -14413.928721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000724 eV added-field ion interaction -6.022525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43734E+00 rms(broyden)= 0.43734E+00 rms(prec ) = 0.45904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 6.0706 4.0936 2.1762 1.6117 1.6117 1.0547 1.0547 0.5771 0.5771 0.6949 0.6949 0.5295 0.1193 0.3404 0.3247 0.3247 0.3041 0.2544 0.2440 0.2029 0.1982 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.62905496 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403511.50417280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57803072 PAW double counting = 61254.67911136 -59630.56657320 entropy T*S EENTRO = -0.02008481 eigenvalues EBANDS = -2298.67223031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77359857 eV energy without entropy = -410.75351377 energy(sigma->0) = -410.76690364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13397 total energy-change (2. order) :-0.4407837E+00 (-0.2625928E-01) number of electron 674.0000009 magnetization 32.8794483 augmentation part 199.9804303 magnetization 23.6107237 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.142772 electrons x Angstroem Tr[quadrupol] -14413.769635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction -5.466010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52701E+00 rms(broyden)= 0.52700E+00 rms(prec ) = 0.53466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 5.9376 5.4244 2.1931 1.6034 1.6034 1.0881 1.0881 0.5772 0.5772 0.6934 0.6934 0.5035 0.1193 0.3850 0.3214 0.3214 0.3011 0.2651 0.2389 0.2389 0.2028 0.1980 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18569707 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403512.15650083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68195016 PAW double counting = 61265.60232337 -59641.40930460 entropy T*S EENTRO = -0.01054171 eigenvalues EBANDS = -2299.21127129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21438231 eV energy without entropy = -411.20384061 energy(sigma->0) = -411.21086841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10642 total energy-change (2. order) : 0.2718147E+00 (-0.5201237E-02) number of electron 674.0000009 magnetization 22.9022919 augmentation part 199.9911544 magnetization 12.9213152 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.093825 electrons x Angstroem Tr[quadrupol] -14413.156365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction -3.592076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63215E+00 rms(broyden)= 0.63214E+00 rms(prec ) = 0.64014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 7.6092 2.1648 1.6478 1.6478 1.6935 1.6935 1.0641 1.0641 0.5772 0.5772 0.7041 0.7041 0.5606 0.1193 0.4037 0.3237 0.3237 0.3033 0.3033 0.2506 0.2441 0.2029 0.1981 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05996998 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403504.84014989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16420778 PAW double counting = 61285.82569443 -59661.66550091 entropy T*S EENTRO = -0.00737110 eigenvalues EBANDS = -2308.58268343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94256764 eV energy without entropy = -410.93519654 energy(sigma->0) = -410.94011061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14458 total energy-change (2. order) :-0.1132628E+01 (-0.5928155E-01) number of electron 674.0000009 magnetization 17.7678968 augmentation part 199.9352411 magnetization 11.1947958 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.329503 electrons x Angstroem Tr[quadrupol] -14416.069830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003176 eV added-field ion interaction -12.614978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54819E+00 rms(broyden)= 0.54816E+00 rms(prec ) = 0.56433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 10.0974 2.0047 2.0047 2.1696 1.7976 1.7976 1.0699 1.0699 0.5773 0.5773 0.7021 0.7021 0.5342 0.5342 0.1193 0.3272 0.3272 0.3110 0.3110 0.2528 0.2477 0.2327 0.2029 0.1981 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.03414881 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403538.94266290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66558094 PAW double counting = 61198.25244327 -59573.93718148 entropy T*S EENTRO = -0.02675903 eigenvalues EBANDS = -2265.22403098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07519587 eV energy without entropy = -412.04843684 energy(sigma->0) = -412.06627619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13143 total energy-change (2. order) :-0.4350433E+00 (-0.2073533E-01) number of electron 674.0000009 magnetization 10.9614711 augmentation part 199.8869947 magnetization 6.9490335 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.446301 electrons x Angstroem Tr[quadrupol] -14417.639870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005827 eV added-field ion interaction -14.423376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60971E+00 rms(broyden)= 0.60969E+00 rms(prec ) = 0.62005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 13.7383 2.1633 2.1633 2.1627 1.8782 1.8782 1.0721 1.0721 0.5773 0.5773 0.7137 0.7137 0.5686 0.5686 0.1193 0.3354 0.3354 0.3266 0.3023 0.3023 0.2513 0.2432 0.2029 0.1981 0.1737 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.22310086 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403550.98694228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11756300 PAW double counting = 61158.88258461 -59534.64552388 entropy T*S EENTRO = -0.02585308 eigenvalues EBANDS = -2251.17843391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.51023917 eV energy without entropy = -412.48438609 energy(sigma->0) = -412.50162147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12799 total energy-change (2. order) :-0.1050125E+01 (-0.2375384E-01) number of electron 674.0000009 magnetization 4.8595179 augmentation part 199.9355691 magnetization 3.3226157 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.529227 electrons x Angstroem Tr[quadrupol] -14418.936513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008194 eV added-field ion interaction -15.524334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51696E+00 rms(broyden)= 0.51694E+00 rms(prec ) = 0.52215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 16.3647 2.2183 2.2183 2.1255 1.8990 1.8990 1.0656 1.0656 0.5772 0.5772 0.6657 0.6657 0.6220 0.6220 0.1193 0.3824 0.3824 0.3195 0.3195 0.3055 0.2913 0.2495 0.2448 0.2029 0.1981 0.1718 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.11977562 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403550.31019235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94280743 PAW double counting = 61124.62983634 -59500.66231581 entropy T*S EENTRO = 0.00801666 eigenvalues EBANDS = -2250.39155804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56036464 eV energy without entropy = -413.56838130 energy(sigma->0) = -413.56303686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11742 total energy-change (2. order) :-0.7837482E+00 (-0.1268982E-01) number of electron 674.0000009 magnetization 4.6619416 augmentation part 199.9842006 magnetization 3.8507232 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.572279 electrons x Angstroem Tr[quadrupol] -14419.236190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009581 eV added-field ion interaction -33.861844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30176E+00 rms(broyden)= 0.30176E+00 rms(prec ) = 0.31041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 16.2694 2.2191 2.2191 2.1008 1.9123 1.9123 1.0654 1.0654 0.5772 0.5772 0.6795 0.6795 0.6129 0.6129 0.3492 0.3492 0.1193 0.3304 0.3304 0.3238 0.2983 0.2983 0.2512 0.2432 0.2029 0.1981 0.1720 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.78087882 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403553.50174541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09734666 PAW double counting = 61101.57461227 -59477.86928889 entropy T*S EENTRO = 0.00813535 eigenvalues EBANDS = -2228.53731711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34411281 eV energy without entropy = -414.35224816 energy(sigma->0) = -414.34682460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) :-0.8610136E-01 (-0.8501512E-03) number of electron 674.0000009 magnetization 5.4373699 augmentation part 199.9894390 magnetization 4.6877550 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.559162 electrons x Angstroem Tr[quadrupol] -14418.693471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009147 eV added-field ion interaction -41.427355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27421E+00 rms(broyden)= 0.27421E+00 rms(prec ) = 0.28362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 17.3805 2.4115 2.4115 2.0082 2.0082 1.8354 1.1568 1.1568 0.8191 0.8191 0.5772 0.5772 0.7099 0.7099 0.6020 0.6020 0.1193 0.3888 0.3668 0.3190 0.3190 0.3045 0.2869 0.2503 0.2438 0.2029 0.1981 0.1726 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.21580206 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403549.71136420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98445829 PAW double counting = 61113.01820304 -59489.48272087 entropy T*S EENTRO = 0.00630945 eigenvalues EBANDS = -2224.56416745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43021418 eV energy without entropy = -414.43652363 energy(sigma->0) = -414.43231733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.3500051E+00 (-0.2563279E-02) number of electron 674.0000009 magnetization 3.6723596 augmentation part 200.0289868 magnetization 2.8453733 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.538048 electrons x Angstroem Tr[quadrupol] -14417.931524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008469 eV added-field ion interaction -43.073747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25252E+00 rms(broyden)= 0.25252E+00 rms(prec ) = 0.26278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 20.5184 2.2870 2.2870 2.2092 2.2092 1.4174 1.4174 1.4548 0.9010 0.9010 0.5773 0.5773 0.6419 0.6419 0.6173 0.6173 0.4965 0.1193 0.3637 0.3222 0.3222 0.2972 0.2972 0.2604 0.2500 0.2437 0.2029 0.1981 0.1726 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.57008691 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403528.58869761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49187130 PAW double counting = 61164.68445043 -59541.87610613 entropy T*S EENTRO = 0.00861012 eigenvalues EBANDS = -2243.17369975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78021923 eV energy without entropy = -414.78882935 energy(sigma->0) = -414.78308927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11562 total energy-change (2. order) :-0.2320882E+00 (-0.2706382E-02) number of electron 674.0000009 magnetization 2.6017314 augmentation part 200.0840906 magnetization 2.0806477 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.546024 electrons x Angstroem Tr[quadrupol] -14417.856283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008722 eV added-field ion interaction -43.712233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19681E+00 rms(broyden)= 0.19680E+00 rms(prec ) = 0.21037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 21.7707 2.1898 2.1898 2.2912 2.2912 1.5174 1.5174 1.3655 0.9693 0.9693 0.5773 0.5773 0.6195 0.6195 0.6411 0.6411 0.5311 0.1193 0.3644 0.3327 0.3327 0.3133 0.3133 0.2861 0.2502 0.2437 0.2029 0.1981 0.2161 0.1725 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.93134874 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403511.47503717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07250640 PAW double counting = 61183.78401410 -59561.56384709 entropy T*S EENTRO = 0.00331702 eigenvalues EBANDS = -2258.86787495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01230745 eV energy without entropy = -415.01562446 energy(sigma->0) = -415.01341312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.7443705E-01 (-0.1066089E-02) number of electron 674.0000009 magnetization 2.0183701 augmentation part 200.1039898 magnetization 1.7114049 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.543163 electrons x Angstroem Tr[quadrupol] -14417.895442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008631 eV added-field ion interaction -41.862641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16803E+00 rms(broyden)= 0.16803E+00 rms(prec ) = 0.18598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 22.4001 2.3761 2.3761 2.1005 2.1005 1.6310 1.6310 1.3304 1.0803 1.0803 0.5772 0.5772 0.6458 0.6458 0.6218 0.6218 0.5988 0.4697 0.1193 0.3669 0.3202 0.3202 0.3109 0.2937 0.2626 0.2499 0.2438 0.2029 0.1981 0.1723 0.1723 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.78103193 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403503.36267451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90427622 PAW double counting = 61184.87141113 -59562.82767610 entropy T*S EENTRO = 0.00061059 eigenvalues EBANDS = -2268.55698926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08674450 eV energy without entropy = -415.08735509 energy(sigma->0) = -415.08694803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.1225233E+00 (-0.8926894E-03) number of electron 674.0000009 magnetization 2.0721957 augmentation part 200.1171048 magnetization 1.8903840 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.514939 electrons x Angstroem Tr[quadrupol] -14417.583674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007757 eV added-field ion interaction -38.150994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13210E+00 rms(broyden)= 0.13210E+00 rms(prec ) = 0.15095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 22.5511 2.5536 2.5536 2.0201 2.0201 1.6935 1.6935 1.3823 1.1073 1.1073 0.5771 0.5771 0.6791 0.6791 0.6294 0.6294 0.6065 0.5392 0.1193 0.3999 0.3615 0.3209 0.3209 0.3032 0.2919 0.2439 0.2499 0.2554 0.2029 0.1981 0.1726 0.1726 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.49355227 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403487.77953127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64923021 PAW double counting = 61190.86870380 -59569.01520911 entropy T*S EENTRO = -0.00064788 eigenvalues EBANDS = -2287.52863132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20926781 eV energy without entropy = -415.20861993 energy(sigma->0) = -415.20905185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.1689367E+00 (-0.9008963E-03) number of electron 674.0000009 magnetization 2.0251180 augmentation part 200.1260841 magnetization 1.8359128 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.474442 electrons x Angstroem Tr[quadrupol] -14416.961881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006585 eV added-field ion interaction -33.735051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91869E-01 rms(broyden)= 0.91867E-01 rms(prec ) = 0.99382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 22.9693 2.7210 2.7210 1.9952 1.9952 1.7783 1.5760 1.5760 1.0971 1.0971 0.5772 0.5772 0.7221 0.7221 0.6619 0.6619 0.6048 0.6048 0.4588 0.1193 0.3679 0.3229 0.3229 0.3065 0.3065 0.2928 0.2438 0.2507 0.2507 0.2029 0.1981 0.1726 0.1726 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.91066696 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403466.75970168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35077145 PAW double counting = 61199.82384670 -59578.12999503 entropy T*S EENTRO = -0.00137405 eigenvalues EBANDS = -2312.67568433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37820447 eV energy without entropy = -415.37683043 energy(sigma->0) = -415.37774646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10737 total energy-change (2. order) :-0.1525100E+00 (-0.6121091E-03) number of electron 674.0000009 magnetization 1.7900573 augmentation part 200.1359572 magnetization 1.5998306 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.436362 electrons x Angstroem Tr[quadrupol] -14416.288980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005571 eV added-field ion interaction -29.725425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75287E-01 rms(broyden)= 0.75286E-01 rms(prec ) = 0.78628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 23.2501 2.8005 2.8005 1.9948 1.9948 2.0259 1.5010 1.5010 1.1253 1.1253 0.7321 0.7321 0.6985 0.6985 0.5772 0.5772 0.5804 0.5804 0.4938 0.1193 0.4103 0.3844 0.3201 0.3201 0.3178 0.2997 0.2844 0.2508 0.2444 0.2444 0.2029 0.1981 0.1726 0.1726 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.92130784 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403444.46948690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09367077 PAW double counting = 61195.87167016 -59574.18834177 entropy T*S EENTRO = -0.00158164 eigenvalues EBANDS = -2338.86121843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53071446 eV energy without entropy = -415.52913283 energy(sigma->0) = -415.53018725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.7382844E-01 (-0.3083187E-03) number of electron 674.0000009 magnetization 1.5596441 augmentation part 200.1462874 magnetization 1.4003484 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.411237 electrons x Angstroem Tr[quadrupol] -14415.838257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004948 eV added-field ion interaction -26.786934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67144E-01 rms(broyden)= 0.67143E-01 rms(prec ) = 0.71078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 23.3631 2.9475 2.9475 2.0030 2.0030 2.1775 1.5001 1.5001 1.1174 1.1174 0.7574 0.7574 0.7795 0.7795 0.5772 0.5772 0.5938 0.5938 0.5891 0.4763 0.1193 0.3765 0.3331 0.3216 0.3216 0.3030 0.2896 0.2441 0.2500 0.2500 0.2029 0.1981 0.2135 0.1726 0.1726 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.86042206 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403429.08424141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95761266 PAW double counting = 61190.37921508 -59568.66952669 entropy T*S EENTRO = -0.00142227 eigenvalues EBANDS = -2357.14986785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60454291 eV energy without entropy = -415.60312064 energy(sigma->0) = -415.60406882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11552 total energy-change (2. order) :-0.6009882E-01 (-0.5290207E-03) number of electron 674.0000009 magnetization 1.2532474 augmentation part 200.1605178 magnetization 1.1139180 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.370658 electrons x Angstroem Tr[quadrupol] -14415.107442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004019 eV added-field ion interaction -23.037783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58595E-01 rms(broyden)= 0.58593E-01 rms(prec ) = 0.61935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 23.3117 3.2990 3.2990 2.0267 2.0267 2.2939 1.5555 1.5555 1.3689 1.0465 1.0465 0.5772 0.5772 0.7194 0.7194 0.7258 0.6920 0.6247 0.6247 0.5098 0.1193 0.3907 0.3704 0.3210 0.3210 0.3065 0.2947 0.2838 0.2506 0.2440 0.2474 0.2029 0.1981 0.1726 0.1726 0.1672 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.61050130 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403407.16427116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81614838 PAW double counting = 61189.61049879 -59567.91178724 entropy T*S EENTRO = -0.00176245 eigenvalues EBANDS = -2382.72723486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66464173 eV energy without entropy = -415.66287928 energy(sigma->0) = -415.66405424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13418 total energy-change (2. order) :-0.8432715E-01 (-0.1969224E-02) number of electron 674.0000009 magnetization 0.9305881 augmentation part 200.1911797 magnetization 0.8027521 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.272804 electrons x Angstroem Tr[quadrupol] -14413.304196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002177 eV added-field ion interaction -15.327928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57265E-01 rms(broyden)= 0.57262E-01 rms(prec ) = 0.61611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 23.2182 5.0777 2.4338 2.3511 2.3511 2.0427 2.0427 1.5240 1.5240 1.1025 1.1025 0.5772 0.5772 0.7585 0.7585 0.6910 0.6910 0.6501 0.6501 0.6025 0.4534 0.1193 0.3811 0.3480 0.3220 0.3220 0.3033 0.2945 0.2769 0.2505 0.2440 0.2464 0.2029 0.1981 0.1726 0.1726 0.1667 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.32219832 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403357.21597544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55387693 PAW double counting = 61201.99799300 -59580.42985980 entropy T*S EENTRO = -0.00215887 eigenvalues EBANDS = -2440.07830853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74896888 eV energy without entropy = -415.74681001 energy(sigma->0) = -415.74824926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12481 total energy-change (2. order) :-0.1033036E+00 (-0.1110248E-02) number of electron 674.0000009 magnetization 0.3945198 augmentation part 200.2057441 magnetization 0.2897063 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.211171 electrons x Angstroem Tr[quadrupol] -14411.972906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001305 eV added-field ion interaction -11.234922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64079E-01 rms(broyden)= 0.64077E-01 rms(prec ) = 0.70466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 23.3897 6.9869 2.5242 2.5242 2.3333 2.0447 2.0447 1.5013 1.5013 1.0848 1.0848 0.8369 0.8369 0.5772 0.5772 0.6855 0.6855 0.6537 0.6537 0.6205 0.4737 0.1193 0.4080 0.3675 0.3221 0.3221 0.3121 0.3076 0.2936 0.2739 0.2505 0.2441 0.2458 0.2029 0.1981 0.1726 0.1726 0.1680 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.41607709 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403323.78452969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36865390 PAW double counting = 61213.74560339 -59592.22331353 entropy T*S EENTRO = -0.00219151 eigenvalues EBANDS = -2477.47583762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85227247 eV energy without entropy = -415.85008096 energy(sigma->0) = -415.85154197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.1006385E+00 (-0.6305843E-03) number of electron 674.0000009 magnetization 0.0968572 augmentation part 200.2094636 magnetization 0.0719154 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.191926 electrons x Angstroem Tr[quadrupol] -14411.401655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001078 eV added-field ion interaction -8.493142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45002E-01 rms(broyden)= 0.45001E-01 rms(prec ) = 0.47875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 23.6618 7.5739 2.6709 2.6709 2.2484 2.0420 2.0420 1.4928 1.4928 1.0302 1.0302 0.9995 0.9995 0.5772 0.5772 0.7132 0.7132 0.6402 0.6402 0.5997 0.5997 0.4673 0.1193 0.3777 0.3595 0.3216 0.3216 0.3034 0.3034 0.2902 0.2657 0.2504 0.2439 0.2462 0.2029 0.1981 0.1726 0.1726 0.1680 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.15808405 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403309.05392267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25696690 PAW double counting = 61216.78269071 -59595.21515020 entropy T*S EENTRO = -0.00202388 eigenvalues EBANDS = -2494.98282141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95291101 eV energy without entropy = -415.95088713 energy(sigma->0) = -415.95223638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11017 total energy-change (2. order) :-0.4573642E-01 (-0.2747853E-03) number of electron 674.0000009 magnetization -0.0358433 augmentation part 200.2047689 magnetization -0.0070474 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.199884 electrons x Angstroem Tr[quadrupol] -14411.423855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001169 eV added-field ion interaction -8.248916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33680E-01 rms(broyden)= 0.33680E-01 rms(prec ) = 0.35531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 23.7533 8.0001 2.8051 2.8051 2.0417 2.0417 2.1370 1.5162 1.5162 1.2361 1.2361 1.0103 1.0103 0.5772 0.5772 0.6953 0.6953 0.6446 0.6446 0.6333 0.6333 0.4820 0.1193 0.3934 0.3934 0.3376 0.3225 0.3225 0.3072 0.2898 0.2846 0.2589 0.2505 0.2441 0.2455 0.2029 0.1981 0.1726 0.1726 0.1680 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.40221891 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403310.19747082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23401930 PAW double counting = 61214.04180906 -59592.41908004 entropy T*S EENTRO = -0.00188898 eigenvalues EBANDS = -2494.16152036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99864743 eV energy without entropy = -415.99675845 energy(sigma->0) = -415.99801777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.4100480E-01 (-0.2814720E-03) number of electron 674.0000009 magnetization -0.0063421 augmentation part 200.1966686 magnetization 0.0455725 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.212468 electrons x Angstroem Tr[quadrupol] -14411.466379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001321 eV added-field ion interaction -8.768205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24307E-01 rms(broyden)= 0.24307E-01 rms(prec ) = 0.26151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 23.7932 9.0048 2.9270 2.9270 2.0429 2.0429 1.9372 1.9372 1.5277 1.5277 1.2403 1.0394 1.0394 0.5772 0.5772 0.7324 0.7324 0.6480 0.6480 0.6476 0.6476 0.6139 0.4661 0.1193 0.3985 0.3627 0.3216 0.3216 0.3195 0.3049 0.2931 0.2771 0.2501 0.2501 0.2442 0.2449 0.2029 0.1981 0.1726 0.1726 0.1680 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.88277837 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403313.56281386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22239768 PAW double counting = 61211.96938549 -59590.29911632 entropy T*S EENTRO = -0.00188984 eigenvalues EBANDS = -2490.35365925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03965222 eV energy without entropy = -416.03776239 energy(sigma->0) = -416.03902228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.5007511E-01 (-0.2897776E-03) number of electron 674.0000009 magnetization -0.0185065 augmentation part 200.1880005 magnetization 0.0144272 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223265 electrons x Angstroem Tr[quadrupol] -14411.386395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001458 eV added-field ion interaction -8.547657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17116E-01 rms(broyden)= 0.17115E-01 rms(prec ) = 0.18713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5342 23.9172 9.5740 3.0613 3.0613 2.0435 2.0435 2.1003 2.1003 1.5054 1.5054 1.3043 1.0450 1.0450 0.7860 0.7860 0.5772 0.5772 0.6463 0.6463 0.6727 0.6727 0.6051 0.4812 0.1193 0.4318 0.4012 0.3608 0.3217 0.3217 0.3134 0.3037 0.2939 0.2759 0.2029 0.1981 0.2509 0.2439 0.2478 0.2455 0.1726 0.1726 0.1680 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.10318813 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403314.29438923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19786531 PAW double counting = 61211.45580426 -59589.74474818 entropy T*S EENTRO = -0.00195980 eigenvalues EBANDS = -2489.90875332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08972733 eV energy without entropy = -416.08776753 energy(sigma->0) = -416.08907406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11162 total energy-change (2. order) :-0.3411152E-01 (-0.1298125E-03) number of electron 674.0000009 magnetization -0.0455733 augmentation part 200.1826488 magnetization -0.0188452 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.235909 electrons x Angstroem Tr[quadrupol] -14411.472529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001628 eV added-field ion interaction -7.624021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11501E-01 rms(broyden)= 0.11500E-01 rms(prec ) = 0.12960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 23.9611 9.9681 3.2257 3.2257 2.0449 2.0449 2.1989 2.1989 1.5001 1.5001 1.3456 1.0296 1.0296 0.8597 0.8597 0.5772 0.5772 0.6934 0.6934 0.6453 0.6453 0.5945 0.5945 0.4529 0.1193 0.4119 0.3667 0.3217 0.3217 0.3252 0.3167 0.2954 0.2954 0.2739 0.2029 0.1981 0.2506 0.2477 0.2443 0.2443 0.1726 0.1726 0.1680 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.02665437 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403316.60019597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18396243 PAW double counting = 61210.09505331 -59588.36350030 entropy T*S EENTRO = -0.00192307 eigenvalues EBANDS = -2488.56715511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12383885 eV energy without entropy = -416.12191578 energy(sigma->0) = -416.12319782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.2656868E-01 (-0.5681249E-04) number of electron 674.0000009 magnetization -0.0577365 augmentation part 200.1792506 magnetization -0.0305848 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.249397 electrons x Angstroem Tr[quadrupol] -14411.609935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001820 eV added-field ion interaction -7.315800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80960E-02 rms(broyden)= 0.80953E-02 rms(prec ) = 0.88744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5683 23.9230 10.6424 2.6715 1.9565 1.9565 2.2453 2.2453 1.9555 1.3870 1.3870 1.2174 0.8332 0.8332 0.6045 0.6045 0.6722 0.6722 0.6183 0.6183 0.5168 0.4128 0.3879 0.3497 0.3198 0.3198 0.3207 0.1528 0.1732 0.1714 0.1666 0.1680 0.1973 0.2035 0.2912 0.2822 0.2679 0.2510 0.2471 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.33468375 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403319.99737927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17413301 PAW double counting = 61207.89987128 -59586.15523796 entropy T*S EENTRO = -0.00184799 eigenvalues EBANDS = -2485.50789586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15040753 eV energy without entropy = -416.14855954 energy(sigma->0) = -416.14979153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10844 total energy-change (2. order) :-0.2827031E-01 (-0.3947420E-04) number of electron 674.0000009 magnetization -0.0031928 augmentation part 200.1766888 magnetization 0.0220593 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.265422 electrons x Angstroem Tr[quadrupol] -14411.170432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002061 eV added-field ion interaction -18.872781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69579E-02 rms(broyden)= 0.69571E-02 rms(prec ) = 0.79076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 23.7552 11.2607 2.7418 1.9626 1.9626 2.2752 2.2752 2.0824 1.3972 1.3972 1.2240 0.9332 0.9332 0.6101 0.6101 0.6951 0.6951 0.6220 0.6220 0.5180 0.4210 0.4210 0.3665 0.3534 0.1582 0.1734 0.1710 0.1666 0.1681 0.1971 0.2035 0.3193 0.3193 0.3115 0.2918 0.2760 0.2626 0.2507 0.2468 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.77746208 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403323.85878340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16164590 PAW double counting = 61206.30469422 -59584.55750588 entropy T*S EENTRO = -0.00188962 eigenvalues EBANDS = -2470.10756664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17867784 eV energy without entropy = -416.17678822 energy(sigma->0) = -416.17804797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10573 total energy-change (2. order) :-0.2621506E-01 (-0.2054192E-04) number of electron 674.0000009 magnetization 0.0081225 augmentation part 200.1754628 magnetization 0.0171486 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.274673 electrons x Angstroem Tr[quadrupol] -14410.939155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002207 eV added-field ion interaction -24.447654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61067E-02 rms(broyden)= 0.61061E-02 rms(prec ) = 0.82552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 23.7961 11.7219 3.0671 1.9612 1.9612 2.5209 2.1818 2.1818 1.4257 1.4257 1.3986 0.9894 0.9894 0.6084 0.6084 0.6944 0.6944 0.6255 0.6255 0.6205 0.5298 0.4271 0.3849 0.1736 0.1689 0.1689 0.1663 0.1678 0.1971 0.2034 0.3523 0.3173 0.3173 0.3263 0.3055 0.2903 0.2752 0.2435 0.2442 0.2461 0.2509 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.20244277 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403325.26667435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14202440 PAW double counting = 61205.93133268 -59584.18649985 entropy T*S EENTRO = -0.00192747 eigenvalues EBANDS = -2463.12885658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20489290 eV energy without entropy = -416.20296543 energy(sigma->0) = -416.20425041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9492 total energy-change (2. order) :-0.1192294E-01 (-0.1149898E-04) number of electron 674.0000009 magnetization -0.0103020 augmentation part 200.1749966 magnetization -0.0067533 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.282710 electrons x Angstroem Tr[quadrupol] -14410.848330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002338 eV added-field ion interaction -27.693471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47358E-02 rms(broyden)= 0.47355E-02 rms(prec ) = 0.64751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5752 23.8647 11.9624 3.5173 1.9730 1.9730 2.6211 2.1833 2.1833 1.5400 1.4185 1.4185 1.0631 1.0631 0.7005 0.7005 0.6026 0.6026 0.6699 0.6391 0.6391 0.4836 0.4836 0.4086 0.3810 0.3521 0.1735 0.1687 0.1687 0.1662 0.1675 0.1972 0.2034 0.3188 0.3188 0.3172 0.2950 0.2867 0.2744 0.2512 0.2503 0.2448 0.2448 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.95649391 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403326.87582999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13568916 PAW double counting = 61205.75810617 -59584.01956702 entropy T*S EENTRO = -0.00193848 eigenvalues EBANDS = -2458.27303510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21681584 eV energy without entropy = -416.21487736 energy(sigma->0) = -416.21616968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8360 total energy-change (2. order) :-0.3411823E-02 (-0.4946567E-05) number of electron 674.0000009 magnetization -0.0135427 augmentation part 200.1750704 magnetization -0.0079089 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.288556 electrons x Angstroem Tr[quadrupol] -14410.847906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002436 eV added-field ion interaction -29.127140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32662E-02 rms(broyden)= 0.32659E-02 rms(prec ) = 0.40472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 23.8376 12.1216 3.8930 1.9442 1.9442 2.6291 2.2431 2.2431 1.6466 1.3847 1.3847 1.1668 1.1668 0.7204 0.7204 0.6135 0.6135 0.6743 0.6743 0.6575 0.5607 0.5607 0.4202 0.3917 0.3555 0.3555 0.3196 0.3133 0.3133 0.1735 0.1649 0.1697 0.1684 0.1665 0.1973 0.2034 0.2895 0.2830 0.2722 0.2512 0.2487 0.2454 0.2440 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.52272803 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403328.32279958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13612039 PAW double counting = 61205.45831262 -59583.72518770 entropy T*S EENTRO = -0.00194049 eigenvalues EBANDS = -2455.39072642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22022766 eV energy without entropy = -416.21828717 energy(sigma->0) = -416.21958083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7100 total energy-change (2. order) :-0.1092184E-02 (-0.2035019E-05) number of electron 674.0000009 magnetization 0.0139508 augmentation part 200.1751655 magnetization 0.0193379 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.292874 electrons x Angstroem Tr[quadrupol] -14410.887954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002509 eV added-field ion interaction -29.562925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26295E-02 rms(broyden)= 0.26292E-02 rms(prec ) = 0.31414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 15.1696 10.5722 3.7370 2.6287 1.6780 1.6780 1.8428 1.8428 1.4366 1.4366 1.1343 1.1343 0.7255 0.5707 0.5707 0.6273 0.6273 0.6114 0.6114 0.4774 0.4506 0.4033 0.3701 0.3406 0.1665 0.1680 0.1729 0.1729 0.1969 0.1969 0.3156 0.3156 0.2940 0.2808 0.2716 0.2358 0.2495 0.2419 0.2465 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.08686931 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403329.57054209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13832474 PAW double counting = 61205.02929341 -59583.29654892 entropy T*S EENTRO = -0.00193982 eigenvalues EBANDS = -2453.71004197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22131984 eV energy without entropy = -416.21938002 energy(sigma->0) = -416.22067324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7023 total energy-change (2. order) : 0.1305932E-02 (-0.2153326E-05) number of electron 674.0000009 magnetization -0.0078118 augmentation part 200.1753583 magnetization -0.0074887 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.293914 electrons x Angstroem Tr[quadrupol] -14410.917933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002527 eV added-field ion interaction -29.667993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17374E-02 rms(broyden)= 0.17370E-02 rms(prec ) = 0.20906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 15.0965 11.6261 4.2055 2.6346 1.6905 1.6905 1.8321 1.8321 1.7105 1.3836 1.3836 1.1969 0.7851 0.5925 0.5925 0.6260 0.6260 0.6166 0.6166 0.5251 0.4713 0.4115 0.3818 0.3687 0.1664 0.1679 0.1734 0.1734 0.1874 0.1919 0.3288 0.3148 0.3108 0.2936 0.2793 0.2709 0.2353 0.2419 0.2495 0.2469 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.98178375 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403330.30688624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14237851 PAW double counting = 61205.03020682 -59583.29457222 entropy T*S EENTRO = -0.00191941 eigenvalues EBANDS = -2452.87427063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22001391 eV energy without entropy = -416.21809450 energy(sigma->0) = -416.21937411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7093 total energy-change (2. order) :-0.1937921E-02 (-0.1885223E-05) number of electron 674.0000009 magnetization -0.0062970 augmentation part 200.1752985 magnetization -0.0026697 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.297861 electrons x Angstroem Tr[quadrupol] -14410.989886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002596 eV added-field ion interaction -29.177641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13619E-02 rms(broyden)= 0.13614E-02 rms(prec ) = 0.15644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 15.9469 11.8693 4.5134 2.6395 1.6889 1.6889 1.8931 1.8931 1.6571 1.4736 1.4736 1.1999 0.8869 0.6237 0.6237 0.7050 0.6224 0.6224 0.5947 0.5947 0.5028 0.4171 0.3978 0.3654 0.3458 0.1664 0.1679 0.1739 0.1739 0.1798 0.1941 0.3215 0.3150 0.3069 0.2922 0.2320 0.2790 0.2708 0.2419 0.2495 0.2458 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.47206739 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403331.24147411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14171243 PAW double counting = 61204.36137822 -59582.62465926 entropy T*S EENTRO = -0.00192875 eigenvalues EBANDS = -2452.43231326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22195183 eV energy without entropy = -416.22002308 energy(sigma->0) = -416.22130891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6173 total energy-change (2. order) :-0.4775928E-03 (-0.5845203E-06) number of electron 674.0000009 magnetization -0.0022052 augmentation part 200.1752740 magnetization 0.0010199 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.299526 electrons x Angstroem Tr[quadrupol] -14411.004549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002625 eV added-field ion interaction -29.340736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10626E-02 rms(broyden)= 0.10621E-02 rms(prec ) = 0.11870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 15.9504 12.0084 4.6682 2.6754 1.6621 1.6621 1.9545 1.9545 1.7467 1.5899 1.5899 1.0979 1.0979 0.7738 0.6037 0.6037 0.6306 0.6306 0.6255 0.5630 0.5630 0.4259 0.4017 0.3890 0.3610 0.1772 0.1741 0.1741 0.1664 0.1679 0.1943 0.3295 0.3174 0.3150 0.3034 0.2303 0.2870 0.2792 0.2709 0.2420 0.2456 0.2469 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.30894283 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403331.70380845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14200764 PAW double counting = 61204.32216162 -59582.58562366 entropy T*S EENTRO = -0.00192575 eigenvalues EBANDS = -2451.80744916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22242942 eV energy without entropy = -416.22050367 energy(sigma->0) = -416.22178751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5591 total energy-change (2. order) :-0.2974138E-03 (-0.4275545E-06) number of electron 674.0000009 magnetization -0.0033533 augmentation part 200.1752813 magnetization -0.0012993 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.300615 electrons x Angstroem Tr[quadrupol] -14411.060870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002644 eV added-field ion interaction -28.550487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70441E-03 rms(broyden)= 0.70357E-03 rms(prec ) = 0.79984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 16.2007 12.0035 4.8250 2.7044 2.2740 1.6694 1.6694 1.8847 1.8847 1.5868 1.5868 1.1715 1.1715 0.8057 0.6040 0.6040 0.6442 0.6332 0.6332 0.5785 0.5785 0.4640 0.4126 0.4014 0.3603 0.3603 0.1664 0.1679 0.1742 0.1742 0.1763 0.1942 0.3261 0.3143 0.3107 0.2302 0.2930 0.2420 0.2456 0.2469 0.2494 0.2795 0.2685 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.09917279 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403332.05177292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14219692 PAW double counting = 61204.31863583 -59582.58164475 entropy T*S EENTRO = -0.00192738 eigenvalues EBANDS = -2452.25065283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22272684 eV energy without entropy = -416.22079946 energy(sigma->0) = -416.22208438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5190 total energy-change (2. order) :-0.2212711E-03 (-0.3040866E-06) number of electron 674.0000009 magnetization -0.0031696 augmentation part 200.1752634 magnetization -0.0013097 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.301315 electrons x Angstroem Tr[quadrupol] -14411.113630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002656 eV added-field ion interaction -27.717972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44583E-03 rms(broyden)= 0.44451E-03 rms(prec ) = 0.51457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 13.0189 10.3429 5.2653 2.4583 2.4583 1.6180 1.6180 1.9037 1.7687 1.2280 1.0611 1.0611 1.0292 0.7941 0.6439 0.6439 0.5135 0.5135 0.5564 0.4100 0.4100 0.3921 0.3921 0.1743 0.1743 0.1737 0.1679 0.1665 0.2206 0.3257 0.3071 0.3071 0.2823 0.2823 0.2722 0.2569 0.2569 0.2410 0.2491 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.93167556 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403332.28802483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14232284 PAW double counting = 61204.31711027 -59582.57971654 entropy T*S EENTRO = -0.00193039 eigenvalues EBANDS = -2452.84765053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22294811 eV energy without entropy = -416.22101772 energy(sigma->0) = -416.22230465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5662 total energy-change (2. order) :-0.1404909E-03 (-0.2773584E-06) number of electron 674.0000009 magnetization -0.0062546 augmentation part 200.1752442 magnetization -0.0046335 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.299209 electrons x Angstroem Tr[quadrupol] -14411.938383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002619 eV added-field ion interaction -11.455175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21537E-02 rms(broyden)= 0.21533E-02 rms(prec ) = 0.31782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 12.9975 10.3056 5.2635 2.4524 2.4524 1.6716 1.6716 1.8339 1.8339 1.4937 1.1780 0.9590 0.9590 0.8244 0.0358 0.6514 0.6259 0.5515 0.5003 0.5003 0.5038 0.4221 0.3784 0.3784 0.3918 0.1664 0.1680 0.1726 0.1726 0.3303 0.2271 0.3083 0.3003 0.2806 0.2806 0.2602 0.2413 0.2486 0.2466 0.2466 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.19450988 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403332.49426758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14273138 PAW double counting = 61204.37630283 -59582.63911327 entropy T*S EENTRO = -0.00192724 eigenvalues EBANDS = -2468.90459011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22308860 eV energy without entropy = -416.22116136 energy(sigma->0) = -416.22244619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3748 total energy-change (2. order) :-0.6924893E-06 (-0.5791744E-07) number of electron 674.0000009 magnetization -0.0062546 augmentation part 200.1752442 magnetization -0.0046335 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.298186 electrons x Angstroem Tr[quadrupol] -14412.345468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002601 eV added-field ion interaction -3.408926 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.24077620 Ewald energy TEWEN = 353365.15263219 -Hartree energ DENC = -403332.48554695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14265934 PAW double counting = 61204.37230568 -59582.63524492 entropy T*S EENTRO = -0.00192633 eigenvalues EBANDS = -2476.95937781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22308929 eV energy without entropy = -416.22116296 energy(sigma->0) = -416.22244718 -------------------------------------------------------------------------------------------------------- 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 -73.7745 2 -73.7643 3 -73.7682 4 -73.7751 5 -73.7746 6 -73.7761 7 -73.7729 8 -73.7786 9 -73.7817 10 -73.7635 11 -73.7738 12 -73.7620 13 -73.7777 14 -73.7711 15 -73.7787 16 -73.7693 17 -74.2864 18 -74.2986 19 -74.2841 20 -74.2872 21 -74.2837 22 -74.2969 23 -74.2855 24 -74.3049 25 -74.2907 26 -74.2858 27 -74.2909 28 -74.2857 29 -74.2967 30 -74.2925 31 -74.2922 32 -74.2991 33 -74.3119 34 -74.2864 35 -74.3121 36 -74.2925 37 -74.2817 38 -74.2762 39 -74.2860 40 -74.2879 41 -74.2891 42 -74.2862 43 -74.2917 44 -74.2874 45 -74.2764 46 -74.2870 47 -74.3110 48 -74.2777 49 -73.7937 50 -73.7514 51 -73.8012 52 -73.7667 53 -73.8242 54 -73.7462 55 -73.7860 56 -73.7744 57 -73.7696 58 -73.7695 59 -73.7688 60 -73.7656 61 -73.7832 62 -73.8055 63 -73.7583 64 -73.7750 65 -38.9114 66 -39.9753 67 -39.5869 68 -40.0658 69 -76.2689 70 -76.2377 71 -76.7122 72 -76.8691 73 -95.1373 E-fermi : -0.1221 XC(G=0): -5.1410 alpha+bet : -5.3889 Fermi energy: -0.1221332522 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0843 1.00000 2 -21.0653 1.00000 3 -20.7842 1.00000 4 -20.2300 1.00000 5 -11.2362 1.00000 6 -9.7266 1.00000 7 -9.5054 1.00000 8 -8.5968 1.00000 9 -8.3567 1.00000 10 -7.8852 1.00000 11 -7.8827 1.00000 12 -7.8805 1.00000 13 -7.8791 1.00000 14 -7.8766 1.00000 15 -7.8730 1.00000 16 -7.2674 1.00000 17 -7.2018 1.00000 18 -7.1401 1.00000 19 -6.9519 1.00000 20 -6.9507 1.00000 21 -6.9477 1.00000 22 -6.8105 1.00000 23 -6.8086 1.00000 24 -6.8077 1.00000 25 -6.8030 1.00000 26 -6.7955 1.00000 27 -6.7932 1.00000 28 -6.7870 1.00000 29 -6.7852 1.00000 30 -6.7845 1.00000 31 -6.7109 1.00000 32 -6.3546 1.00000 33 -6.3478 1.00000 34 -6.3452 1.00000 35 -6.3123 1.00000 36 -6.0635 1.00000 37 -6.0498 1.00000 38 -6.0479 1.00000 39 -6.0448 1.00000 40 -6.0404 1.00000 41 -6.0388 1.00000 42 -6.0366 1.00000 43 -6.0363 1.00000 44 -6.0338 1.00000 45 -6.0327 1.00000 46 -6.0296 1.00000 47 -6.0283 1.00000 48 -6.0273 1.00000 49 -6.0232 1.00000 50 -6.0231 1.00000 51 -5.9445 1.00000 52 -5.9408 1.00000 53 -5.9360 1.00000 54 -5.8827 1.00000 55 -5.8779 1.00000 56 -5.8764 1.00000 57 -5.8741 1.00000 58 -5.8730 1.00000 59 -5.8692 1.00000 60 -5.7140 1.00000 61 -5.6959 1.00000 62 -5.6826 1.00000 63 -5.6810 1.00000 64 -5.6792 1.00000 65 -5.6727 1.00000 66 -5.5617 1.00000 67 -5.5601 1.00000 68 -5.5544 1.00000 69 -5.5527 1.00000 70 -5.5510 1.00000 71 -5.5488 1.00000 72 -5.3472 1.00000 73 -5.2257 1.00000 74 -5.2095 1.00000 75 -5.2074 1.00000 76 -5.2051 1.00000 77 -5.2035 1.00000 78 -5.1941 1.00000 79 -5.1312 1.00000 80 -5.1112 1.00000 81 -5.0878 1.00000 82 -5.0661 1.00000 83 -5.0554 1.00000 84 -5.0461 1.00000 85 -5.0406 1.00000 86 -5.0392 1.00000 87 -5.0312 1.00000 88 -5.0108 1.00000 89 -5.0056 1.00000 90 -5.0032 1.00000 91 -5.0001 1.00000 92 -4.9994 1.00000 93 -4.9978 1.00000 94 -4.9328 1.00000 95 -4.6118 1.00000 96 -4.6047 1.00000 97 -4.5935 1.00000 98 -4.5902 1.00000 99 -4.5860 1.00000 100 -4.5799 1.00000 101 -4.5473 1.00000 102 -4.5418 1.00000 103 -4.5393 1.00000 104 -4.5346 1.00000 105 -4.5331 1.00000 106 -4.5313 1.00000 107 -4.5295 1.00000 108 -4.5287 1.00000 109 -4.5271 1.00000 110 -4.5254 1.00000 111 -4.5194 1.00000 112 -4.4947 1.00000 113 -4.4102 1.00000 114 -4.4011 1.00000 115 -4.3989 1.00000 116 -4.3982 1.00000 117 -4.3953 1.00000 118 -4.3940 1.00000 119 -4.1654 1.00000 120 -4.1389 1.00000 121 -4.1145 1.00000 122 -4.1143 1.00000 123 -4.1078 1.00000 124 -4.1002 1.00000 125 -4.0959 1.00000 126 -4.0928 1.00000 127 -4.0900 1.00000 128 -4.0260 1.00000 129 -4.0246 1.00000 130 -4.0185 1.00000 131 -3.9833 1.00000 132 -3.9647 1.00000 133 -3.9608 1.00000 134 -3.9537 1.00000 135 -3.9514 1.00000 136 -3.9420 1.00000 137 -3.9401 1.00000 138 -3.9140 1.00000 139 -3.8171 1.00000 140 -3.8067 1.00000 141 -3.8054 1.00000 142 -3.8031 1.00000 143 -3.7998 1.00000 144 -3.7909 1.00000 145 -3.7866 1.00000 146 -3.7860 1.00000 147 -3.7737 1.00000 148 -3.6749 1.00000 149 -3.6731 1.00000 150 -3.6255 1.00000 151 -3.5863 1.00000 152 -3.5748 1.00000 153 -3.5720 1.00000 154 -3.5693 1.00000 155 -3.5641 1.00000 156 -3.5594 1.00000 157 -3.5280 1.00000 158 -3.4817 1.00000 159 -3.4762 1.00000 160 -3.4714 1.00000 161 -3.3272 1.00000 162 -3.3194 1.00000 163 -3.3173 1.00000 164 -3.3136 1.00000 165 -3.3109 1.00000 166 -3.3084 1.00000 167 -3.2385 1.00000 168 -3.2135 1.00000 169 -3.2133 1.00000 170 -3.2061 1.00000 171 -3.2013 1.00000 172 -3.1974 1.00000 173 -3.1926 1.00000 174 -3.1771 1.00000 175 -3.1562 1.00000 176 -3.1478 1.00000 177 -3.1424 1.00000 178 -3.1317 1.00000 179 -3.1271 1.00000 180 -3.1224 1.00000 181 -3.1205 1.00000 182 -3.1191 1.00000 183 -3.1145 1.00000 184 -3.1124 1.00000 185 -3.1097 1.00000 186 -3.1092 1.00000 187 -3.1074 1.00000 188 -3.1040 1.00000 189 -3.0994 1.00000 190 -3.0975 1.00000 191 -3.0915 1.00000 192 -3.0899 1.00000 193 -3.0849 1.00000 194 -3.0796 1.00000 195 -3.0124 1.00000 196 -2.9868 1.00000 197 -2.9801 1.00000 198 -2.9752 1.00000 199 -2.9723 1.00000 200 -2.9631 1.00000 201 -2.9307 1.00000 202 -2.9209 1.00000 203 -2.9162 1.00000 204 -2.9101 1.00000 205 -2.9073 1.00000 206 -2.8976 1.00000 207 -2.8714 1.00000 208 -2.8484 1.00000 209 -2.8309 1.00000 210 -2.8177 1.00000 211 -2.8098 1.00000 212 -2.8019 1.00000 213 -2.7948 1.00000 214 -2.7885 1.00000 215 -2.7785 1.00000 216 -2.7661 1.00000 217 -2.5648 1.00000 218 -2.4938 1.00000 219 -2.4202 1.00000 220 -2.4168 1.00000 221 -2.4094 1.00000 222 -2.4066 1.00000 223 -2.4031 1.00000 224 -2.4008 1.00000 225 -2.3544 1.00000 226 -2.3498 1.00000 227 -2.3465 1.00000 228 -2.3448 1.00000 229 -2.3408 1.00000 230 -2.3344 1.00000 231 -2.2915 1.00000 232 -2.2862 1.00000 233 -2.2795 1.00000 234 -2.2303 1.00000 235 -2.2195 1.00000 236 -2.1891 1.00000 237 -2.1459 1.00000 238 -2.1404 1.00000 239 -2.1400 1.00000 240 -2.1348 1.00000 241 -2.1331 1.00000 242 -2.1280 1.00000 243 -2.0592 1.00000 244 -2.0524 1.00000 245 -2.0503 1.00000 246 -2.0435 1.00000 247 -2.0051 1.00000 248 -1.9370 1.00000 249 -1.7714 1.00000 250 -1.7615 1.00000 251 -1.7518 1.00000 252 -1.7493 1.00000 253 -1.7488 1.00000 254 -1.7422 1.00000 255 -1.7088 1.00000 256 -1.6925 1.00000 257 -1.6748 1.00000 258 -1.6721 1.00000 259 -1.6671 1.00000 260 -1.6642 1.00000 261 -1.6629 1.00000 262 -1.6582 1.00000 263 -1.6372 1.00000 264 -1.6352 1.00000 265 -1.6326 1.00000 266 -1.6292 1.00000 267 -1.6252 1.00000 268 -1.6201 1.00000 269 -1.4660 1.00000 270 -1.4598 1.00000 271 -1.4553 1.00000 272 -1.4491 1.00000 273 -1.4473 1.00000 274 -1.4457 1.00000 275 -1.4083 1.00000 276 -1.3921 1.00000 277 -1.3881 1.00000 278 -1.3861 1.00000 279 -1.3731 1.00000 280 -1.3485 1.00000 281 -1.3432 1.00000 282 -1.3354 1.00000 283 -1.3336 1.00000 284 -1.3297 1.00000 285 -1.3111 1.00000 286 -1.2999 1.00000 287 -1.2767 1.00000 288 -1.2048 1.00000 289 -1.1865 1.00000 290 -1.1808 1.00000 291 -1.1783 1.00000 292 -1.1706 1.00000 293 -1.1659 1.00000 294 -1.1598 1.00000 295 -1.0663 1.00000 296 -1.0642 1.00000 297 -1.0607 1.00000 298 -0.8895 1.00000 299 -0.8802 1.00000 300 -0.8519 1.00000 301 -0.6619 1.00000 302 -0.6591 1.00000 303 -0.6558 1.00000 304 -0.6540 1.00000 305 -0.6507 1.00000 306 -0.6497 1.00000 307 -0.5904 1.00000 308 -0.5863 1.00000 309 -0.5051 1.00000 310 -0.4674 1.00000 311 -0.4569 1.00000 312 -0.4545 1.00000 313 -0.4519 1.00000 314 -0.4328 1.00000 315 -0.4079 1.00000 316 -0.3421 1.00000 317 -0.3247 1.00000 318 -0.3107 1.00000 319 -0.2540 1.00061 320 -0.2529 1.00068 321 -0.2510 1.00082 322 -0.1472 0.87032 323 -0.1361 0.72592 324 -0.0913 0.07253 325 -0.0904 0.06506 326 -0.0864 0.03492 327 -0.0851 0.02674 328 -0.0820 0.00925 329 -0.0784 -0.00679 330 -0.0765 -0.01342 331 -0.0747 -0.01885 332 -0.0743 -0.02002 333 -0.0659 -0.03373 334 -0.0652 -0.03418 335 -0.0589 -0.03522 336 -0.0208 -0.00733 337 -0.0204 -0.00713 338 -0.0174 -0.00582 339 0.1262 -0.00000 340 0.1404 -0.00000 341 0.1433 -0.00000 342 0.1534 -0.00000 343 0.1580 -0.00000 344 0.1584 -0.00000 345 0.1608 -0.00000 346 0.1697 -0.00000 347 0.1760 -0.00000 348 0.1802 -0.00000 349 0.1821 -0.00000 350 0.1831 -0.00000 351 0.1872 -0.00000 352 0.1890 -0.00000 353 0.2590 -0.00000 354 0.4296 -0.00000 355 0.4652 -0.00000 356 0.4671 -0.00000 357 0.4681 -0.00000 358 0.4915 -0.00000 359 0.4922 -0.00000 360 0.4936 -0.00000 361 0.5588 -0.00000 362 0.8236 -0.00000 363 0.8385 -0.00000 364 0.8634 -0.00000 365 1.9458 0.00000 366 1.9473 0.00000 367 1.9478 0.00000 368 1.9491 0.00000 369 1.9501 0.00000 370 1.9507 0.00000 371 2.2132 0.00000 372 2.2381 0.00000 373 2.2540 0.00000 374 2.2581 0.00000 375 2.2677 0.00000 376 2.2761 0.00000 377 2.2989 0.00000 378 2.3054 0.00000 379 2.3901 0.00000 380 2.4747 0.00000 381 2.4848 0.00000 382 2.4859 0.00000 383 2.4870 0.00000 384 2.5002 0.00000 385 2.5362 0.00000 386 2.6122 0.00000 387 2.6203 0.00000 388 2.6257 0.00000 389 2.9563 0.00000 390 2.9608 0.00000 391 2.9704 0.00000 392 3.5598 0.00000 393 3.5874 0.00000 394 3.5961 0.00000 395 3.6088 0.00000 396 3.6249 0.00000 397 3.6609 0.00000 398 4.1571 0.00000 399 4.4467 0.00000 400 4.5268 0.00000 401 4.5602 0.00000 402 4.5652 0.00000 403 4.6093 0.00000 404 4.6845 0.00000 405 4.6933 0.00000 406 5.1788 0.00000 407 5.3525 0.00000 408 5.3940 0.00000 409 5.4329 0.00000 410 5.4545 0.00000 411 5.4641 0.00000 412 5.4723 0.00000 413 5.5031 0.00000 414 5.5299 0.00000 415 5.8033 0.00000 416 5.8646 0.00000 417 5.9073 0.00000 418 5.9170 0.00000 419 5.9871 0.00000 420 6.0210 0.00000 421 6.0323 0.00000 422 6.0570 0.00000 423 6.1247 0.00000 424 6.2376 0.00000 425 6.3134 0.00000 426 6.3625 0.00000 427 6.4457 0.00000 428 6.4784 0.00000 429 6.4960 0.00000 430 6.5609 0.00000 431 6.5961 0.00000 432 6.6461 0.00000 433 6.7057 0.00000 434 6.7225 0.00000 435 6.7328 0.00000 436 6.8489 0.00000 437 6.9192 0.00000 438 7.0799 0.00000 439 7.0915 0.00000 440 7.2000 0.00000 441 7.2204 0.00000 442 7.2369 0.00000 443 7.2732 0.00000 444 7.2909 0.00000 445 7.3295 0.00000 446 7.3791 0.00000 447 7.4056 0.00000 448 7.4586 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.0842 1.00000 2 -21.0653 1.00000 3 -20.7841 1.00000 4 -20.2299 1.00000 5 -11.2362 1.00000 6 -9.5338 1.00000 7 -9.4549 1.00000 8 -8.7959 1.00000 9 -8.5963 1.00000 10 -8.1860 1.00000 11 -8.1844 1.00000 12 -8.1174 1.00000 13 -7.4816 1.00000 14 -7.2976 1.00000 15 -7.2947 1.00000 16 -7.1741 1.00000 17 -7.1656 1.00000 18 -6.9953 1.00000 19 -6.9677 1.00000 20 -6.9603 1.00000 21 -6.9517 1.00000 22 -6.9480 1.00000 23 -6.7812 1.00000 24 -6.7786 1.00000 25 -6.7247 1.00000 26 -6.7156 1.00000 27 -6.6228 1.00000 28 -6.6220 1.00000 29 -6.5852 1.00000 30 -6.5567 1.00000 31 -6.5546 1.00000 32 -6.4553 1.00000 33 -6.4537 1.00000 34 -6.4216 1.00000 35 -6.3457 1.00000 36 -6.3396 1.00000 37 -6.3344 1.00000 38 -6.3084 1.00000 39 -6.2320 1.00000 40 -6.2231 1.00000 41 -6.2195 1.00000 42 -6.1959 1.00000 43 -6.1915 1.00000 44 -6.0870 1.00000 45 -6.0801 1.00000 46 -6.0699 1.00000 47 -6.0310 1.00000 48 -5.9808 1.00000 49 -5.9770 1.00000 50 -5.9104 1.00000 51 -5.9085 1.00000 52 -5.8833 1.00000 53 -5.8815 1.00000 54 -5.8626 1.00000 55 -5.8560 1.00000 56 -5.8450 1.00000 57 -5.8329 1.00000 58 -5.8225 1.00000 59 -5.8201 1.00000 60 -5.8137 1.00000 61 -5.8078 1.00000 62 -5.8039 1.00000 63 -5.7985 1.00000 64 -5.7283 1.00000 65 -5.7207 1.00000 66 -5.6510 1.00000 67 -5.6487 1.00000 68 -5.5926 1.00000 69 -5.5622 1.00000 70 -5.5579 1.00000 71 -5.4838 1.00000 72 -5.4750 1.00000 73 -5.4637 1.00000 74 -5.4580 1.00000 75 -5.3939 1.00000 76 -5.3917 1.00000 77 -5.3107 1.00000 78 -5.2756 1.00000 79 -5.2644 1.00000 80 -5.1692 1.00000 81 -5.1545 1.00000 82 -5.0996 1.00000 83 -5.0903 1.00000 84 -5.0781 1.00000 85 -5.0371 1.00000 86 -5.0220 1.00000 87 -4.9834 1.00000 88 -4.9395 1.00000 89 -4.9291 1.00000 90 -4.9142 1.00000 91 -4.9087 1.00000 92 -4.8750 1.00000 93 -4.8692 1.00000 94 -4.8460 1.00000 95 -4.8320 1.00000 96 -4.7960 1.00000 97 -4.7488 1.00000 98 -4.7425 1.00000 99 -4.6891 1.00000 100 -4.6811 1.00000 101 -4.6445 1.00000 102 -4.6414 1.00000 103 -4.6194 1.00000 104 -4.6132 1.00000 105 -4.6036 1.00000 106 -4.5699 1.00000 107 -4.5662 1.00000 108 -4.4925 1.00000 109 -4.4910 1.00000 110 -4.4659 1.00000 111 -4.4447 1.00000 112 -4.4232 1.00000 113 -4.4178 1.00000 114 -4.3735 1.00000 115 -4.3709 1.00000 116 -4.3368 1.00000 117 -4.2462 1.00000 118 -4.2349 1.00000 119 -4.2246 1.00000 120 -4.1935 1.00000 121 -4.1880 1.00000 122 -4.1295 1.00000 123 -4.1228 1.00000 124 -4.0582 1.00000 125 -4.0411 1.00000 126 -4.0318 1.00000 127 -4.0269 1.00000 128 -4.0079 1.00000 129 -3.9971 1.00000 130 -3.9602 1.00000 131 -3.9356 1.00000 132 -3.9235 1.00000 133 -3.9210 1.00000 134 -3.9109 1.00000 135 -3.9000 1.00000 136 -3.8672 1.00000 137 -3.8526 1.00000 138 -3.8459 1.00000 139 -3.8252 1.00000 140 -3.8136 1.00000 141 -3.8024 1.00000 142 -3.7939 1.00000 143 -3.7670 1.00000 144 -3.7409 1.00000 145 -3.7243 1.00000 146 -3.6469 1.00000 147 -3.6375 1.00000 148 -3.6291 1.00000 149 -3.6217 1.00000 150 -3.6121 1.00000 151 -3.6045 1.00000 152 -3.5905 1.00000 153 -3.5818 1.00000 154 -3.5648 1.00000 155 -3.5343 1.00000 156 -3.5267 1.00000 157 -3.5175 1.00000 158 -3.4947 1.00000 159 -3.4878 1.00000 160 -3.4627 1.00000 161 -3.4535 1.00000 162 -3.4190 1.00000 163 -3.4117 1.00000 164 -3.4092 1.00000 165 -3.3994 1.00000 166 -3.3901 1.00000 167 -3.3827 1.00000 168 -3.3608 1.00000 169 -3.3489 1.00000 170 -3.3391 1.00000 171 -3.2980 1.00000 172 -3.2826 1.00000 173 -3.2806 1.00000 174 -3.2691 1.00000 175 -3.2590 1.00000 176 -3.2467 1.00000 177 -3.2384 1.00000 178 -3.2237 1.00000 179 -3.2151 1.00000 180 -3.2073 1.00000 181 -3.1923 1.00000 182 -3.1665 1.00000 183 -3.1371 1.00000 184 -3.1272 1.00000 185 -3.1126 1.00000 186 -3.0975 1.00000 187 -3.0906 1.00000 188 -3.0854 1.00000 189 -3.0713 1.00000 190 -3.0577 1.00000 191 -3.0510 1.00000 192 -3.0470 1.00000 193 -3.0426 1.00000 194 -3.0310 1.00000 195 -3.0181 1.00000 196 -3.0131 1.00000 197 -3.0080 1.00000 198 -2.9490 1.00000 199 -2.9446 1.00000 200 -2.8836 1.00000 201 -2.8617 1.00000 202 -2.8372 1.00000 203 -2.7912 1.00000 204 -2.7741 1.00000 205 -2.7537 1.00000 206 -2.7475 1.00000 207 -2.7324 1.00000 208 -2.7285 1.00000 209 -2.7030 1.00000 210 -2.6358 1.00000 211 -2.6299 1.00000 212 -2.6272 1.00000 213 -2.6209 1.00000 214 -2.5999 1.00000 215 -2.5883 1.00000 216 -2.4718 1.00000 217 -2.4596 1.00000 218 -2.4551 1.00000 219 -2.4448 1.00000 220 -2.4239 1.00000 221 -2.3971 1.00000 222 -2.2983 1.00000 223 -2.2939 1.00000 224 -2.2912 1.00000 225 -2.2890 1.00000 226 -2.2823 1.00000 227 -2.2812 1.00000 228 -2.2753 1.00000 229 -2.2572 1.00000 230 -2.2507 1.00000 231 -2.2489 1.00000 232 -2.2342 1.00000 233 -2.2137 1.00000 234 -2.1939 1.00000 235 -2.1794 1.00000 236 -2.1713 1.00000 237 -2.1566 1.00000 238 -2.0880 1.00000 239 -2.0840 1.00000 240 -2.0693 1.00000 241 -2.0635 1.00000 242 -2.0290 1.00000 243 -2.0173 1.00000 244 -1.9865 1.00000 245 -1.9447 1.00000 246 -1.9045 1.00000 247 -1.8784 1.00000 248 -1.8558 1.00000 249 -1.8408 1.00000 250 -1.8299 1.00000 251 -1.8124 1.00000 252 -1.8007 1.00000 253 -1.7232 1.00000 254 -1.7099 1.00000 255 -1.6975 1.00000 256 -1.6680 1.00000 257 -1.6237 1.00000 258 -1.6221 1.00000 259 -1.5331 1.00000 260 -1.5182 1.00000 261 -1.5113 1.00000 262 -1.4914 1.00000 263 -1.4859 1.00000 264 -1.4734 1.00000 265 -1.4680 1.00000 266 -1.4265 1.00000 267 -1.4160 1.00000 268 -1.3471 1.00000 269 -1.3277 1.00000 270 -1.3095 1.00000 271 -1.3062 1.00000 272 -1.2988 1.00000 273 -1.2897 1.00000 274 -1.2568 1.00000 275 -1.2397 1.00000 276 -1.2291 1.00000 277 -1.2255 1.00000 278 -1.2203 1.00000 279 -1.2160 1.00000 280 -1.2034 1.00000 281 -1.1848 1.00000 282 -1.1775 1.00000 283 -1.1585 1.00000 284 -1.1348 1.00000 285 -1.1237 1.00000 286 -1.0958 1.00000 287 -1.0906 1.00000 288 -1.0671 1.00000 289 -1.0544 1.00000 290 -1.0190 1.00000 291 -1.0129 1.00000 292 -0.9696 1.00000 293 -0.9547 1.00000 294 -0.9535 1.00000 295 -0.9493 1.00000 296 -0.9425 1.00000 297 -0.9108 1.00000 298 -0.7920 1.00000 299 -0.7893 1.00000 300 -0.7460 1.00000 301 -0.7382 1.00000 302 -0.7301 1.00000 303 -0.7248 1.00000 304 -0.6951 1.00000 305 -0.6789 1.00000 306 -0.6663 1.00000 307 -0.6230 1.00000 308 -0.6124 1.00000 309 -0.5955 1.00000 310 -0.5658 1.00000 311 -0.5500 1.00000 312 -0.5462 1.00000 313 -0.5368 1.00000 314 -0.4972 1.00000 315 -0.4865 1.00000 316 -0.4821 1.00000 317 -0.4417 1.00000 318 -0.4323 1.00000 319 -0.4263 1.00000 320 -0.4144 1.00000 321 -0.3705 1.00000 322 -0.3641 1.00000 323 -0.3321 1.00000 324 -0.3297 1.00000 325 -0.3104 1.00000 326 -0.3055 1.00000 327 -0.3015 1.00000 328 -0.2879 1.00001 329 -0.2859 1.00002 330 -0.2559 1.00051 331 -0.2493 1.00095 332 -0.2398 1.00217 333 -0.2379 1.00253 334 -0.2351 1.00316 335 -0.2221 1.00801 336 -0.2141 1.01294 337 -0.1317 0.65836 338 -0.1139 0.36231 339 -0.1102 0.30354 340 -0.1058 0.23908 341 -0.0566 -0.03444 342 -0.0522 -0.03180 343 -0.0451 -0.02582 344 -0.0376 -0.01897 345 -0.0360 -0.01754 346 -0.0329 -0.01502 347 -0.0060 -0.00246 348 -0.0036 -0.00202 349 0.1170 -0.00000 350 0.1519 -0.00000 351 0.1571 -0.00000 352 0.1827 -0.00000 353 0.1846 -0.00000 354 0.2121 -0.00000 355 0.2159 -0.00000 356 0.2283 -0.00000 357 0.3963 -0.00000 358 0.4341 -0.00000 359 0.5371 -0.00000 360 0.5556 -0.00000 361 0.5585 -0.00000 362 0.6574 -0.00000 363 0.6924 -0.00000 364 0.7380 -0.00000 365 0.7490 -0.00000 366 0.8135 -0.00000 367 1.3771 0.00000 368 1.4939 0.00000 369 1.5008 0.00000 370 1.5951 0.00000 371 1.6661 0.00000 372 1.7644 0.00000 373 1.8093 0.00000 374 1.8645 0.00000 375 1.8672 0.00000 376 1.9758 0.00000 377 2.0244 0.00000 378 2.1910 0.00000 379 2.2029 0.00000 380 2.3734 0.00000 381 2.3878 0.00000 382 2.8353 0.00000 383 2.8586 0.00000 384 2.8803 0.00000 385 2.9132 0.00000 386 3.0867 0.00000 387 3.1586 0.00000 388 3.4103 0.00000 389 3.4128 0.00000 390 3.4408 0.00000 391 3.4619 0.00000 392 3.8587 0.00000 393 3.9007 0.00000 394 4.0284 0.00000 395 4.0706 0.00000 396 4.1090 0.00000 397 4.1830 0.00000 398 4.1898 0.00000 399 4.2891 0.00000 400 4.3402 0.00000 401 4.3568 0.00000 402 4.7396 0.00000 403 5.0901 0.00000 404 5.1392 0.00000 405 5.1444 0.00000 406 5.3015 0.00000 407 5.3392 0.00000 408 5.3548 0.00000 409 5.4800 0.00000 410 5.5056 0.00000 411 5.5396 0.00000 412 5.5854 0.00000 413 5.6180 0.00000 414 5.7095 0.00000 415 5.8151 0.00000 416 5.8422 0.00000 417 5.8588 0.00000 418 5.9011 0.00000 419 5.9847 0.00000 420 6.0036 0.00000 421 6.0285 0.00000 422 6.0592 0.00000 423 6.0768 0.00000 424 6.0799 0.00000 425 6.0944 0.00000 426 6.1499 0.00000 427 6.1600 0.00000 428 6.1824 0.00000 429 6.3024 0.00000 430 6.3558 0.00000 431 6.3937 0.00000 432 6.5988 0.00000 433 6.6618 0.00000 434 6.6921 0.00000 435 6.7604 0.00000 436 6.7990 0.00000 437 6.8244 0.00000 438 6.8466 0.00000 439 6.8704 0.00000 440 6.8902 0.00000 441 6.9300 0.00000 442 6.9615 0.00000 443 7.0101 0.00000 444 7.0194 0.00000 445 7.0566 0.00000 446 7.0924 0.00000 447 7.1408 0.00000 448 7.2234 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0842 1.00000 2 -21.0654 1.00000 3 -20.7841 1.00000 4 -20.2299 1.00000 5 -11.2361 1.00000 6 -9.5337 1.00000 7 -9.4550 1.00000 8 -8.7957 1.00000 9 -8.5967 1.00000 10 -8.1861 1.00000 11 -8.1842 1.00000 12 -8.1175 1.00000 13 -7.4815 1.00000 14 -7.2975 1.00000 15 -7.2949 1.00000 16 -7.1757 1.00000 17 -7.1646 1.00000 18 -6.9948 1.00000 19 -6.9676 1.00000 20 -6.9598 1.00000 21 -6.9542 1.00000 22 -6.9442 1.00000 23 -6.7813 1.00000 24 -6.7788 1.00000 25 -6.7247 1.00000 26 -6.7166 1.00000 27 -6.6228 1.00000 28 -6.6219 1.00000 29 -6.5852 1.00000 30 -6.5566 1.00000 31 -6.5552 1.00000 32 -6.4568 1.00000 33 -6.4518 1.00000 34 -6.4198 1.00000 35 -6.3451 1.00000 36 -6.3392 1.00000 37 -6.3318 1.00000 38 -6.3115 1.00000 39 -6.2349 1.00000 40 -6.2208 1.00000 41 -6.2191 1.00000 42 -6.1948 1.00000 43 -6.1915 1.00000 44 -6.0859 1.00000 45 -6.0807 1.00000 46 -6.0686 1.00000 47 -6.0307 1.00000 48 -5.9841 1.00000 49 -5.9770 1.00000 50 -5.9135 1.00000 51 -5.9100 1.00000 52 -5.8861 1.00000 53 -5.8813 1.00000 54 -5.8633 1.00000 55 -5.8550 1.00000 56 -5.8435 1.00000 57 -5.8354 1.00000 58 -5.8232 1.00000 59 -5.8195 1.00000 60 -5.8156 1.00000 61 -5.8074 1.00000 62 -5.8029 1.00000 63 -5.7984 1.00000 64 -5.7286 1.00000 65 -5.7202 1.00000 66 -5.6511 1.00000 67 -5.6489 1.00000 68 -5.5882 1.00000 69 -5.5634 1.00000 70 -5.5541 1.00000 71 -5.4820 1.00000 72 -5.4743 1.00000 73 -5.4642 1.00000 74 -5.4585 1.00000 75 -5.3948 1.00000 76 -5.3910 1.00000 77 -5.3277 1.00000 78 -5.2743 1.00000 79 -5.2572 1.00000 80 -5.1737 1.00000 81 -5.1516 1.00000 82 -5.1020 1.00000 83 -5.0911 1.00000 84 -5.0751 1.00000 85 -5.0409 1.00000 86 -5.0250 1.00000 87 -4.9804 1.00000 88 -4.9425 1.00000 89 -4.9316 1.00000 90 -4.9151 1.00000 91 -4.9016 1.00000 92 -4.8720 1.00000 93 -4.8686 1.00000 94 -4.8444 1.00000 95 -4.8313 1.00000 96 -4.7931 1.00000 97 -4.7491 1.00000 98 -4.7401 1.00000 99 -4.6898 1.00000 100 -4.6809 1.00000 101 -4.6435 1.00000 102 -4.6421 1.00000 103 -4.6197 1.00000 104 -4.6087 1.00000 105 -4.6062 1.00000 106 -4.5688 1.00000 107 -4.5666 1.00000 108 -4.4926 1.00000 109 -4.4885 1.00000 110 -4.4566 1.00000 111 -4.4521 1.00000 112 -4.4266 1.00000 113 -4.4173 1.00000 114 -4.3733 1.00000 115 -4.3702 1.00000 116 -4.3381 1.00000 117 -4.2391 1.00000 118 -4.2326 1.00000 119 -4.2309 1.00000 120 -4.1972 1.00000 121 -4.1901 1.00000 122 -4.1352 1.00000 123 -4.1200 1.00000 124 -4.0628 1.00000 125 -4.0419 1.00000 126 -4.0328 1.00000 127 -4.0307 1.00000 128 -4.0003 1.00000 129 -3.9951 1.00000 130 -3.9599 1.00000 131 -3.9375 1.00000 132 -3.9217 1.00000 133 -3.9203 1.00000 134 -3.9140 1.00000 135 -3.9005 1.00000 136 -3.8761 1.00000 137 -3.8535 1.00000 138 -3.8449 1.00000 139 -3.8272 1.00000 140 -3.8089 1.00000 141 -3.8007 1.00000 142 -3.7902 1.00000 143 -3.7614 1.00000 144 -3.7369 1.00000 145 -3.7227 1.00000 146 -3.6529 1.00000 147 -3.6373 1.00000 148 -3.6265 1.00000 149 -3.6236 1.00000 150 -3.6150 1.00000 151 -3.6050 1.00000 152 -3.5921 1.00000 153 -3.5786 1.00000 154 -3.5636 1.00000 155 -3.5335 1.00000 156 -3.5250 1.00000 157 -3.5150 1.00000 158 -3.4913 1.00000 159 -3.4864 1.00000 160 -3.4645 1.00000 161 -3.4516 1.00000 162 -3.4185 1.00000 163 -3.4116 1.00000 164 -3.4050 1.00000 165 -3.4013 1.00000 166 -3.3857 1.00000 167 -3.3768 1.00000 168 -3.3617 1.00000 169 -3.3483 1.00000 170 -3.3391 1.00000 171 -3.2909 1.00000 172 -3.2884 1.00000 173 -3.2807 1.00000 174 -3.2636 1.00000 175 -3.2527 1.00000 176 -3.2456 1.00000 177 -3.2371 1.00000 178 -3.2246 1.00000 179 -3.2085 1.00000 180 -3.2054 1.00000 181 -3.1951 1.00000 182 -3.1576 1.00000 183 -3.1348 1.00000 184 -3.1250 1.00000 185 -3.1185 1.00000 186 -3.1038 1.00000 187 -3.0909 1.00000 188 -3.0759 1.00000 189 -3.0719 1.00000 190 -3.0624 1.00000 191 -3.0530 1.00000 192 -3.0482 1.00000 193 -3.0460 1.00000 194 -3.0335 1.00000 195 -3.0218 1.00000 196 -3.0120 1.00000 197 -2.9980 1.00000 198 -2.9650 1.00000 199 -2.9458 1.00000 200 -2.8952 1.00000 201 -2.8531 1.00000 202 -2.8394 1.00000 203 -2.8164 1.00000 204 -2.7794 1.00000 205 -2.7553 1.00000 206 -2.7494 1.00000 207 -2.7350 1.00000 208 -2.7279 1.00000 209 -2.6921 1.00000 210 -2.6756 1.00000 211 -2.6329 1.00000 212 -2.6284 1.00000 213 -2.6193 1.00000 214 -2.5878 1.00000 215 -2.5469 1.00000 216 -2.4722 1.00000 217 -2.4593 1.00000 218 -2.4538 1.00000 219 -2.4504 1.00000 220 -2.4468 1.00000 221 -2.4018 1.00000 222 -2.2985 1.00000 223 -2.2937 1.00000 224 -2.2916 1.00000 225 -2.2884 1.00000 226 -2.2828 1.00000 227 -2.2799 1.00000 228 -2.2752 1.00000 229 -2.2691 1.00000 230 -2.2506 1.00000 231 -2.2454 1.00000 232 -2.2278 1.00000 233 -2.2104 1.00000 234 -2.1872 1.00000 235 -2.1839 1.00000 236 -2.1692 1.00000 237 -2.1580 1.00000 238 -2.0843 1.00000 239 -2.0802 1.00000 240 -2.0752 1.00000 241 -2.0683 1.00000 242 -2.0277 1.00000 243 -2.0140 1.00000 244 -1.9757 1.00000 245 -1.9238 1.00000 246 -1.9034 1.00000 247 -1.8769 1.00000 248 -1.8648 1.00000 249 -1.8447 1.00000 250 -1.8249 1.00000 251 -1.8114 1.00000 252 -1.8045 1.00000 253 -1.7252 1.00000 254 -1.7154 1.00000 255 -1.6954 1.00000 256 -1.6862 1.00000 257 -1.6240 1.00000 258 -1.6197 1.00000 259 -1.5337 1.00000 260 -1.5195 1.00000 261 -1.5145 1.00000 262 -1.4922 1.00000 263 -1.4810 1.00000 264 -1.4741 1.00000 265 -1.4653 1.00000 266 -1.4266 1.00000 267 -1.4113 1.00000 268 -1.3419 1.00000 269 -1.3309 1.00000 270 -1.3078 1.00000 271 -1.3039 1.00000 272 -1.2946 1.00000 273 -1.2868 1.00000 274 -1.2561 1.00000 275 -1.2507 1.00000 276 -1.2285 1.00000 277 -1.2229 1.00000 278 -1.2217 1.00000 279 -1.2153 1.00000 280 -1.2064 1.00000 281 -1.1846 1.00000 282 -1.1776 1.00000 283 -1.1545 1.00000 284 -1.1491 1.00000 285 -1.1196 1.00000 286 -1.0994 1.00000 287 -1.0911 1.00000 288 -1.0659 1.00000 289 -1.0606 1.00000 290 -1.0191 1.00000 291 -1.0126 1.00000 292 -0.9713 1.00000 293 -0.9559 1.00000 294 -0.9539 1.00000 295 -0.9442 1.00000 296 -0.9392 1.00000 297 -0.9190 1.00000 298 -0.7940 1.00000 299 -0.7875 1.00000 300 -0.7497 1.00000 301 -0.7390 1.00000 302 -0.7303 1.00000 303 -0.7198 1.00000 304 -0.6821 1.00000 305 -0.6784 1.00000 306 -0.6677 1.00000 307 -0.6232 1.00000 308 -0.6124 1.00000 309 -0.5975 1.00000 310 -0.5580 1.00000 311 -0.5518 1.00000 312 -0.5444 1.00000 313 -0.5318 1.00000 314 -0.4978 1.00000 315 -0.4854 1.00000 316 -0.4811 1.00000 317 -0.4442 1.00000 318 -0.4299 1.00000 319 -0.4276 1.00000 320 -0.4139 1.00000 321 -0.3702 1.00000 322 -0.3628 1.00000 323 -0.3357 1.00000 324 -0.3304 1.00000 325 -0.3081 1.00000 326 -0.3065 1.00000 327 -0.3001 1.00000 328 -0.2880 1.00001 329 -0.2841 1.00002 330 -0.2569 1.00046 331 -0.2479 1.00108 332 -0.2434 1.00161 333 -0.2388 1.00237 334 -0.2313 1.00424 335 -0.2243 1.00692 336 -0.2120 1.01450 337 -0.1336 0.68799 338 -0.1153 0.38589 339 -0.1102 0.30460 340 -0.1052 0.23035 341 -0.0576 -0.03486 342 -0.0527 -0.03221 343 -0.0460 -0.02666 344 -0.0408 -0.02181 345 -0.0381 -0.01941 346 -0.0304 -0.01311 347 -0.0056 -0.00238 348 -0.0034 -0.00199 349 0.1216 -0.00000 350 0.1439 -0.00000 351 0.1578 -0.00000 352 0.1845 -0.00000 353 0.1878 -0.00000 354 0.2126 -0.00000 355 0.2163 -0.00000 356 0.2288 -0.00000 357 0.4081 -0.00000 358 0.4305 -0.00000 359 0.5357 -0.00000 360 0.5561 -0.00000 361 0.5584 -0.00000 362 0.6711 -0.00000 363 0.6867 -0.00000 364 0.7406 -0.00000 365 0.7528 -0.00000 366 0.8069 -0.00000 367 1.3764 0.00000 368 1.4938 0.00000 369 1.4975 0.00000 370 1.5946 0.00000 371 1.6635 0.00000 372 1.7736 0.00000 373 1.8011 0.00000 374 1.8641 0.00000 375 1.8652 0.00000 376 1.9860 0.00000 377 2.0248 0.00000 378 2.1894 0.00000 379 2.1988 0.00000 380 2.3708 0.00000 381 2.3829 0.00000 382 2.8411 0.00000 383 2.8561 0.00000 384 2.8780 0.00000 385 2.9107 0.00000 386 3.0848 0.00000 387 3.1561 0.00000 388 3.4109 0.00000 389 3.4121 0.00000 390 3.4294 0.00000 391 3.4690 0.00000 392 3.8716 0.00000 393 3.8865 0.00000 394 4.0482 0.00000 395 4.0660 0.00000 396 4.1244 0.00000 397 4.1701 0.00000 398 4.1993 0.00000 399 4.2356 0.00000 400 4.3483 0.00000 401 4.3551 0.00000 402 4.7886 0.00000 403 5.1369 0.00000 404 5.1454 0.00000 405 5.1706 0.00000 406 5.2727 0.00000 407 5.3369 0.00000 408 5.3535 0.00000 409 5.4805 0.00000 410 5.5100 0.00000 411 5.5351 0.00000 412 5.5560 0.00000 413 5.5858 0.00000 414 5.6392 0.00000 415 5.7966 0.00000 416 5.8165 0.00000 417 5.8430 0.00000 418 5.9080 0.00000 419 5.9486 0.00000 420 6.0249 0.00000 421 6.0547 0.00000 422 6.0704 0.00000 423 6.0784 0.00000 424 6.0843 0.00000 425 6.1100 0.00000 426 6.1458 0.00000 427 6.1873 0.00000 428 6.2241 0.00000 429 6.3218 0.00000 430 6.3623 0.00000 431 6.3854 0.00000 432 6.5964 0.00000 433 6.6304 0.00000 434 6.7335 0.00000 435 6.7679 0.00000 436 6.8083 0.00000 437 6.8353 0.00000 438 6.8529 0.00000 439 6.8821 0.00000 440 6.8910 0.00000 441 6.9348 0.00000 442 6.9446 0.00000 443 7.0092 0.00000 444 7.0249 0.00000 445 7.0394 0.00000 446 7.1220 0.00000 447 7.1564 0.00000 448 7.2555 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0842 1.00000 2 -21.0653 1.00000 3 -20.7841 1.00000 4 -20.2299 1.00000 5 -11.2361 1.00000 6 -9.5341 1.00000 7 -9.4547 1.00000 8 -8.7968 1.00000 9 -8.5955 1.00000 10 -8.1859 1.00000 11 -8.1841 1.00000 12 -8.1174 1.00000 13 -7.4824 1.00000 14 -7.2956 1.00000 15 -7.2940 1.00000 16 -7.1810 1.00000 17 -7.1598 1.00000 18 -6.9935 1.00000 19 -6.9676 1.00000 20 -6.9625 1.00000 21 -6.9555 1.00000 22 -6.9483 1.00000 23 -6.7801 1.00000 24 -6.7776 1.00000 25 -6.7252 1.00000 26 -6.7168 1.00000 27 -6.6235 1.00000 28 -6.6215 1.00000 29 -6.5838 1.00000 30 -6.5550 1.00000 31 -6.5538 1.00000 32 -6.4566 1.00000 33 -6.4519 1.00000 34 -6.4226 1.00000 35 -6.3462 1.00000 36 -6.3411 1.00000 37 -6.3390 1.00000 38 -6.3063 1.00000 39 -6.2303 1.00000 40 -6.2238 1.00000 41 -6.2198 1.00000 42 -6.1956 1.00000 43 -6.1915 1.00000 44 -6.0862 1.00000 45 -6.0835 1.00000 46 -6.0649 1.00000 47 -6.0236 1.00000 48 -5.9875 1.00000 49 -5.9743 1.00000 50 -5.9071 1.00000 51 -5.9067 1.00000 52 -5.8870 1.00000 53 -5.8794 1.00000 54 -5.8653 1.00000 55 -5.8590 1.00000 56 -5.8377 1.00000 57 -5.8317 1.00000 58 -5.8222 1.00000 59 -5.8169 1.00000 60 -5.8157 1.00000 61 -5.8067 1.00000 62 -5.8034 1.00000 63 -5.8006 1.00000 64 -5.7275 1.00000 65 -5.7261 1.00000 66 -5.6521 1.00000 67 -5.6492 1.00000 68 -5.5894 1.00000 69 -5.5652 1.00000 70 -5.5528 1.00000 71 -5.4862 1.00000 72 -5.4712 1.00000 73 -5.4664 1.00000 74 -5.4596 1.00000 75 -5.3958 1.00000 76 -5.3928 1.00000 77 -5.3252 1.00000 78 -5.2752 1.00000 79 -5.2633 1.00000 80 -5.1723 1.00000 81 -5.1423 1.00000 82 -5.1055 1.00000 83 -5.0915 1.00000 84 -5.0674 1.00000 85 -5.0387 1.00000 86 -5.0143 1.00000 87 -4.9971 1.00000 88 -4.9414 1.00000 89 -4.9279 1.00000 90 -4.9198 1.00000 91 -4.8996 1.00000 92 -4.8774 1.00000 93 -4.8640 1.00000 94 -4.8441 1.00000 95 -4.8256 1.00000 96 -4.8081 1.00000 97 -4.7507 1.00000 98 -4.7416 1.00000 99 -4.6918 1.00000 100 -4.6764 1.00000 101 -4.6421 1.00000 102 -4.6391 1.00000 103 -4.6196 1.00000 104 -4.6101 1.00000 105 -4.5985 1.00000 106 -4.5714 1.00000 107 -4.5670 1.00000 108 -4.4935 1.00000 109 -4.4864 1.00000 110 -4.4598 1.00000 111 -4.4572 1.00000 112 -4.4265 1.00000 113 -4.4105 1.00000 114 -4.3740 1.00000 115 -4.3709 1.00000 116 -4.3386 1.00000 117 -4.2424 1.00000 118 -4.2370 1.00000 119 -4.2344 1.00000 120 -4.1945 1.00000 121 -4.1863 1.00000 122 -4.1344 1.00000 123 -4.1180 1.00000 124 -4.0659 1.00000 125 -4.0410 1.00000 126 -4.0304 1.00000 127 -4.0204 1.00000 128 -4.0072 1.00000 129 -3.9914 1.00000 130 -3.9580 1.00000 131 -3.9276 1.00000 132 -3.9221 1.00000 133 -3.9182 1.00000 134 -3.9097 1.00000 135 -3.8991 1.00000 136 -3.8626 1.00000 137 -3.8532 1.00000 138 -3.8476 1.00000 139 -3.8366 1.00000 140 -3.8160 1.00000 141 -3.8064 1.00000 142 -3.7957 1.00000 143 -3.7667 1.00000 144 -3.7493 1.00000 145 -3.7182 1.00000 146 -3.6479 1.00000 147 -3.6311 1.00000 148 -3.6264 1.00000 149 -3.6188 1.00000 150 -3.6143 1.00000 151 -3.6043 1.00000 152 -3.5903 1.00000 153 -3.5795 1.00000 154 -3.5457 1.00000 155 -3.5338 1.00000 156 -3.5282 1.00000 157 -3.5076 1.00000 158 -3.4990 1.00000 159 -3.4960 1.00000 160 -3.4611 1.00000 161 -3.4595 1.00000 162 -3.4261 1.00000 163 -3.4188 1.00000 164 -3.4118 1.00000 165 -3.4066 1.00000 166 -3.3940 1.00000 167 -3.3777 1.00000 168 -3.3723 1.00000 169 -3.3646 1.00000 170 -3.3480 1.00000 171 -3.2988 1.00000 172 -3.2885 1.00000 173 -3.2764 1.00000 174 -3.2700 1.00000 175 -3.2642 1.00000 176 -3.2441 1.00000 177 -3.2369 1.00000 178 -3.2311 1.00000 179 -3.2144 1.00000 180 -3.2051 1.00000 181 -3.1989 1.00000 182 -3.1471 1.00000 183 -3.1358 1.00000 184 -3.1283 1.00000 185 -3.1174 1.00000 186 -3.0970 1.00000 187 -3.0902 1.00000 188 -3.0783 1.00000 189 -3.0649 1.00000 190 -3.0541 1.00000 191 -3.0506 1.00000 192 -3.0352 1.00000 193 -3.0322 1.00000 194 -3.0270 1.00000 195 -3.0225 1.00000 196 -3.0135 1.00000 197 -2.9907 1.00000 198 -2.9604 1.00000 199 -2.9435 1.00000 200 -2.8676 1.00000 201 -2.8519 1.00000 202 -2.8383 1.00000 203 -2.8063 1.00000 204 -2.7688 1.00000 205 -2.7565 1.00000 206 -2.7521 1.00000 207 -2.7412 1.00000 208 -2.7306 1.00000 209 -2.6927 1.00000 210 -2.6709 1.00000 211 -2.6402 1.00000 212 -2.6321 1.00000 213 -2.6236 1.00000 214 -2.5921 1.00000 215 -2.5800 1.00000 216 -2.4694 1.00000 217 -2.4641 1.00000 218 -2.4555 1.00000 219 -2.4507 1.00000 220 -2.4221 1.00000 221 -2.4069 1.00000 222 -2.2979 1.00000 223 -2.2957 1.00000 224 -2.2921 1.00000 225 -2.2901 1.00000 226 -2.2827 1.00000 227 -2.2775 1.00000 228 -2.2700 1.00000 229 -2.2676 1.00000 230 -2.2581 1.00000 231 -2.2398 1.00000 232 -2.2278 1.00000 233 -2.2142 1.00000 234 -2.1836 1.00000 235 -2.1775 1.00000 236 -2.1695 1.00000 237 -2.1582 1.00000 238 -2.0914 1.00000 239 -2.0839 1.00000 240 -2.0663 1.00000 241 -2.0569 1.00000 242 -2.0273 1.00000 243 -2.0098 1.00000 244 -1.9947 1.00000 245 -1.9231 1.00000 246 -1.9060 1.00000 247 -1.8714 1.00000 248 -1.8690 1.00000 249 -1.8338 1.00000 250 -1.8244 1.00000 251 -1.8182 1.00000 252 -1.8047 1.00000 253 -1.7235 1.00000 254 -1.7161 1.00000 255 -1.6918 1.00000 256 -1.6854 1.00000 257 -1.6216 1.00000 258 -1.6190 1.00000 259 -1.5340 1.00000 260 -1.5228 1.00000 261 -1.5189 1.00000 262 -1.4899 1.00000 263 -1.4882 1.00000 264 -1.4723 1.00000 265 -1.4635 1.00000 266 -1.4272 1.00000 267 -1.4066 1.00000 268 -1.3408 1.00000 269 -1.3232 1.00000 270 -1.3126 1.00000 271 -1.3061 1.00000 272 -1.3005 1.00000 273 -1.2922 1.00000 274 -1.2520 1.00000 275 -1.2494 1.00000 276 -1.2328 1.00000 277 -1.2231 1.00000 278 -1.2194 1.00000 279 -1.2079 1.00000 280 -1.2063 1.00000 281 -1.1807 1.00000 282 -1.1774 1.00000 283 -1.1610 1.00000 284 -1.1450 1.00000 285 -1.1191 1.00000 286 -1.1053 1.00000 287 -1.0892 1.00000 288 -1.0702 1.00000 289 -1.0522 1.00000 290 -1.0163 1.00000 291 -1.0139 1.00000 292 -0.9676 1.00000 293 -0.9560 1.00000 294 -0.9525 1.00000 295 -0.9469 1.00000 296 -0.9386 1.00000 297 -0.9212 1.00000 298 -0.7893 1.00000 299 -0.7842 1.00000 300 -0.7684 1.00000 301 -0.7398 1.00000 302 -0.7320 1.00000 303 -0.7244 1.00000 304 -0.6832 1.00000 305 -0.6800 1.00000 306 -0.6658 1.00000 307 -0.6254 1.00000 308 -0.6132 1.00000 309 -0.5923 1.00000 310 -0.5620 1.00000 311 -0.5501 1.00000 312 -0.5478 1.00000 313 -0.5292 1.00000 314 -0.4980 1.00000 315 -0.4855 1.00000 316 -0.4836 1.00000 317 -0.4409 1.00000 318 -0.4316 1.00000 319 -0.4270 1.00000 320 -0.4163 1.00000 321 -0.3737 1.00000 322 -0.3623 1.00000 323 -0.3316 1.00000 324 -0.3293 1.00000 325 -0.3128 1.00000 326 -0.3067 1.00000 327 -0.3001 1.00000 328 -0.2945 1.00001 329 -0.2852 1.00002 330 -0.2541 1.00061 331 -0.2473 1.00114 332 -0.2407 1.00202 333 -0.2380 1.00252 334 -0.2286 1.00514 335 -0.2163 1.01141 336 -0.2115 1.01494 337 -0.1262 0.56847 338 -0.1106 0.31021 339 -0.1077 0.26658 340 -0.1004 0.16783 341 -0.0522 -0.03184 342 -0.0481 -0.02846 343 -0.0401 -0.02116 344 -0.0372 -0.01861 345 -0.0354 -0.01704 346 -0.0338 -0.01573 347 -0.0050 -0.00228 348 -0.0035 -0.00200 349 0.1315 -0.00000 350 0.1463 -0.00000 351 0.1577 -0.00000 352 0.1766 -0.00000 353 0.1770 -0.00000 354 0.2099 -0.00000 355 0.2120 -0.00000 356 0.2288 -0.00000 357 0.4094 -0.00000 358 0.4251 -0.00000 359 0.5414 -0.00000 360 0.5562 -0.00000 361 0.5572 -0.00000 362 0.6698 -0.00000 363 0.6821 -0.00000 364 0.7431 -0.00000 365 0.7453 -0.00000 366 0.8034 -0.00000 367 1.3727 0.00000 368 1.4953 0.00000 369 1.5029 0.00000 370 1.5852 0.00000 371 1.6660 0.00000 372 1.7721 0.00000 373 1.7984 0.00000 374 1.8635 0.00000 375 1.8654 0.00000 376 1.9864 0.00000 377 2.0384 0.00000 378 2.1884 0.00000 379 2.1926 0.00000 380 2.3731 0.00000 381 2.3784 0.00000 382 2.8451 0.00000 383 2.8646 0.00000 384 2.8833 0.00000 385 2.8978 0.00000 386 3.0756 0.00000 387 3.1555 0.00000 388 3.4109 0.00000 389 3.4144 0.00000 390 3.4365 0.00000 391 3.4644 0.00000 392 3.8684 0.00000 393 3.8908 0.00000 394 4.0367 0.00000 395 4.0700 0.00000 396 4.1072 0.00000 397 4.1820 0.00000 398 4.1922 0.00000 399 4.2313 0.00000 400 4.3510 0.00000 401 4.3620 0.00000 402 4.7633 0.00000 403 5.1339 0.00000 404 5.1437 0.00000 405 5.1653 0.00000 406 5.2973 0.00000 407 5.3380 0.00000 408 5.3626 0.00000 409 5.4664 0.00000 410 5.5119 0.00000 411 5.5330 0.00000 412 5.5605 0.00000 413 5.5827 0.00000 414 5.6779 0.00000 415 5.8168 0.00000 416 5.8344 0.00000 417 5.8435 0.00000 418 5.9054 0.00000 419 5.9389 0.00000 420 6.0117 0.00000 421 6.0470 0.00000 422 6.0616 0.00000 423 6.0747 0.00000 424 6.0804 0.00000 425 6.0925 0.00000 426 6.1462 0.00000 427 6.1727 0.00000 428 6.2310 0.00000 429 6.2896 0.00000 430 6.3406 0.00000 431 6.4016 0.00000 432 6.5982 0.00000 433 6.6375 0.00000 434 6.7224 0.00000 435 6.7632 0.00000 436 6.8025 0.00000 437 6.8247 0.00000 438 6.8588 0.00000 439 6.8710 0.00000 440 6.9005 0.00000 441 6.9288 0.00000 442 6.9598 0.00000 443 7.0175 0.00000 444 7.0437 0.00000 445 7.0877 0.00000 446 7.0967 0.00000 447 7.1678 0.00000 448 7.2694 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0842 1.00000 2 -21.0653 1.00000 3 -20.7842 1.00000 4 -20.2300 1.00000 5 -11.2362 1.00000 6 -9.5160 1.00000 7 -9.0159 1.00000 8 -9.0087 1.00000 9 -9.0053 1.00000 10 -8.5958 1.00000 11 -7.6800 1.00000 12 -7.6718 1.00000 13 -7.6665 1.00000 14 -7.3150 1.00000 15 -7.3123 1.00000 16 -7.3105 1.00000 17 -7.1596 1.00000 18 -6.8517 1.00000 19 -6.8446 1.00000 20 -6.8401 1.00000 21 -6.8347 1.00000 22 -6.8316 1.00000 23 -6.8301 1.00000 24 -6.7212 1.00000 25 -6.5699 1.00000 26 -6.5600 1.00000 27 -6.5521 1.00000 28 -6.5419 1.00000 29 -6.5401 1.00000 30 -6.5360 1.00000 31 -6.4814 1.00000 32 -6.4789 1.00000 33 -6.4763 1.00000 34 -6.4733 1.00000 35 -6.4719 1.00000 36 -6.4695 1.00000 37 -6.3577 1.00000 38 -6.3392 1.00000 39 -6.3295 1.00000 40 -6.3292 1.00000 41 -6.3239 1.00000 42 -6.3195 1.00000 43 -6.2946 1.00000 44 -6.2779 1.00000 45 -6.2709 1.00000 46 -6.2696 1.00000 47 -6.0343 1.00000 48 -6.0323 1.00000 49 -6.0294 1.00000 50 -6.0279 1.00000 51 -6.0261 1.00000 52 -6.0249 1.00000 53 -5.9112 1.00000 54 -5.9043 1.00000 55 -5.8998 1.00000 56 -5.8516 1.00000 57 -5.8401 1.00000 58 -5.8334 1.00000 59 -5.8330 1.00000 60 -5.8286 1.00000 61 -5.8249 1.00000 62 -5.5609 1.00000 63 -5.5519 1.00000 64 -5.5480 1.00000 65 -5.5425 1.00000 66 -5.5322 1.00000 67 -5.5298 1.00000 68 -5.5256 1.00000 69 -5.5249 1.00000 70 -5.5162 1.00000 71 -5.5016 1.00000 72 -5.4886 1.00000 73 -5.4869 1.00000 74 -5.4153 1.00000 75 -5.3963 1.00000 76 -5.3915 1.00000 77 -5.3842 1.00000 78 -5.3823 1.00000 79 -5.3795 1.00000 80 -5.3134 1.00000 81 -5.2795 1.00000 82 -5.2602 1.00000 83 -5.2247 1.00000 84 -5.0966 1.00000 85 -5.0471 1.00000 86 -5.0418 1.00000 87 -5.0068 1.00000 88 -4.9184 1.00000 89 -4.9160 1.00000 90 -4.9118 1.00000 91 -4.9077 1.00000 92 -4.9037 1.00000 93 -4.8931 1.00000 94 -4.8853 1.00000 95 -4.8804 1.00000 96 -4.8766 1.00000 97 -4.8734 1.00000 98 -4.8154 1.00000 99 -4.7667 1.00000 100 -4.7642 1.00000 101 -4.7610 1.00000 102 -4.6559 1.00000 103 -4.5819 1.00000 104 -4.5758 1.00000 105 -4.5631 1.00000 106 -4.5595 1.00000 107 -4.5553 1.00000 108 -4.5491 1.00000 109 -4.5374 1.00000 110 -4.4212 1.00000 111 -4.4181 1.00000 112 -4.4145 1.00000 113 -4.3081 1.00000 114 -4.3025 1.00000 115 -4.2929 1.00000 116 -4.2083 1.00000 117 -4.2011 1.00000 118 -4.1930 1.00000 119 -4.1915 1.00000 120 -4.1853 1.00000 121 -4.1807 1.00000 122 -4.1740 1.00000 123 -4.1729 1.00000 124 -4.1683 1.00000 125 -4.1654 1.00000 126 -4.1625 1.00000 127 -4.1547 1.00000 128 -3.9958 1.00000 129 -3.9114 1.00000 130 -3.8945 1.00000 131 -3.8845 1.00000 132 -3.8806 1.00000 133 -3.8606 1.00000 134 -3.8573 1.00000 135 -3.8534 1.00000 136 -3.8486 1.00000 137 -3.8038 1.00000 138 -3.7996 1.00000 139 -3.7829 1.00000 140 -3.7330 1.00000 141 -3.7251 1.00000 142 -3.7200 1.00000 143 -3.7134 1.00000 144 -3.7079 1.00000 145 -3.6970 1.00000 146 -3.6690 1.00000 147 -3.6365 1.00000 148 -3.6204 1.00000 149 -3.6142 1.00000 150 -3.6075 1.00000 151 -3.6060 1.00000 152 -3.6021 1.00000 153 -3.5986 1.00000 154 -3.5766 1.00000 155 -3.5680 1.00000 156 -3.5551 1.00000 157 -3.5452 1.00000 158 -3.5413 1.00000 159 -3.5299 1.00000 160 -3.5155 1.00000 161 -3.4918 1.00000 162 -3.4864 1.00000 163 -3.4716 1.00000 164 -3.4487 1.00000 165 -3.4205 1.00000 166 -3.4055 1.00000 167 -3.3983 1.00000 168 -3.3567 1.00000 169 -3.3304 1.00000 170 -3.3279 1.00000 171 -3.3233 1.00000 172 -3.3196 1.00000 173 -3.3121 1.00000 174 -3.3084 1.00000 175 -3.3056 1.00000 176 -3.3004 1.00000 177 -3.2833 1.00000 178 -3.2751 1.00000 179 -3.2678 1.00000 180 -3.2495 1.00000 181 -3.2348 1.00000 182 -3.2303 1.00000 183 -3.2208 1.00000 184 -3.1823 1.00000 185 -3.1762 1.00000 186 -3.1675 1.00000 187 -3.1494 1.00000 188 -3.1445 1.00000 189 -3.1271 1.00000 190 -3.0801 1.00000 191 -3.0727 1.00000 192 -3.0323 1.00000 193 -3.0024 1.00000 194 -2.9996 1.00000 195 -2.9919 1.00000 196 -2.9851 1.00000 197 -2.9057 1.00000 198 -2.8874 1.00000 199 -2.8849 1.00000 200 -2.8769 1.00000 201 -2.8686 1.00000 202 -2.8480 1.00000 203 -2.8202 1.00000 204 -2.8083 1.00000 205 -2.7957 1.00000 206 -2.7238 1.00000 207 -2.7201 1.00000 208 -2.7007 1.00000 209 -2.6947 1.00000 210 -2.6573 1.00000 211 -2.6031 1.00000 212 -2.5872 1.00000 213 -2.5750 1.00000 214 -2.3320 1.00000 215 -2.3285 1.00000 216 -2.3160 1.00000 217 -2.2501 1.00000 218 -2.2422 1.00000 219 -2.2372 1.00000 220 -2.2359 1.00000 221 -2.2333 1.00000 222 -2.2296 1.00000 223 -2.2034 1.00000 224 -2.1984 1.00000 225 -2.1944 1.00000 226 -2.1534 1.00000 227 -2.1476 1.00000 228 -2.1363 1.00000 229 -2.1280 1.00000 230 -2.0978 1.00000 231 -2.0897 1.00000 232 -2.0865 1.00000 233 -2.0804 1.00000 234 -2.0793 1.00000 235 -2.0745 1.00000 236 -2.0578 1.00000 237 -2.0462 1.00000 238 -2.0394 1.00000 239 -1.9718 1.00000 240 -1.9671 1.00000 241 -1.9599 1.00000 242 -1.9553 1.00000 243 -1.9456 1.00000 244 -1.9432 1.00000 245 -1.9317 1.00000 246 -1.9055 1.00000 247 -1.8498 1.00000 248 -1.8236 1.00000 249 -1.8181 1.00000 250 -1.8156 1.00000 251 -1.8082 1.00000 252 -1.7955 1.00000 253 -1.7891 1.00000 254 -1.7867 1.00000 255 -1.7735 1.00000 256 -1.7613 1.00000 257 -1.7478 1.00000 258 -1.7234 1.00000 259 -1.7188 1.00000 260 -1.7158 1.00000 261 -1.6815 1.00000 262 -1.4956 1.00000 263 -1.4740 1.00000 264 -1.4157 1.00000 265 -1.3804 1.00000 266 -1.3683 1.00000 267 -1.3596 1.00000 268 -1.3200 1.00000 269 -1.3158 1.00000 270 -1.3112 1.00000 271 -1.3076 1.00000 272 -1.2997 1.00000 273 -1.2879 1.00000 274 -1.2101 1.00000 275 -1.2007 1.00000 276 -1.1913 1.00000 277 -1.1115 1.00000 278 -1.1025 1.00000 279 -1.1004 1.00000 280 -1.0975 1.00000 281 -1.0946 1.00000 282 -1.0918 1.00000 283 -1.0817 1.00000 284 -1.0645 1.00000 285 -1.0388 1.00000 286 -0.9766 1.00000 287 -0.9659 1.00000 288 -0.9476 1.00000 289 -0.9438 1.00000 290 -0.9423 1.00000 291 -0.9372 1.00000 292 -0.9329 1.00000 293 -0.9278 1.00000 294 -0.9243 1.00000 295 -0.9198 1.00000 296 -0.9102 1.00000 297 -0.9024 1.00000 298 -0.8974 1.00000 299 -0.8924 1.00000 300 -0.8872 1.00000 301 -0.8353 1.00000 302 -0.8124 1.00000 303 -0.7818 1.00000 304 -0.7287 1.00000 305 -0.6479 1.00000 306 -0.6425 1.00000 307 -0.6387 1.00000 308 -0.6340 1.00000 309 -0.6268 1.00000 310 -0.6207 1.00000 311 -0.5318 1.00000 312 -0.5281 1.00000 313 -0.5236 1.00000 314 -0.4566 1.00000 315 -0.4522 1.00000 316 -0.4502 1.00000 317 -0.4486 1.00000 318 -0.4395 1.00000 319 -0.4313 1.00000 320 -0.4196 1.00000 321 -0.4144 1.00000 322 -0.4066 1.00000 323 -0.3636 1.00000 324 -0.3507 1.00000 325 -0.3491 1.00000 326 -0.3457 1.00000 327 -0.3432 1.00000 328 -0.3421 1.00000 329 -0.3064 1.00000 330 -0.3009 1.00000 331 -0.2982 1.00000 332 -0.2934 1.00001 333 -0.2895 1.00001 334 -0.2883 1.00001 335 -0.2825 1.00003 336 -0.2811 1.00003 337 -0.2752 1.00007 338 -0.2711 1.00010 339 -0.2641 1.00022 340 -0.2531 1.00067 341 -0.2485 1.00103 342 -0.2292 1.00492 343 -0.1897 1.03340 344 -0.0111 -0.00368 345 -0.0067 -0.00260 346 -0.0022 -0.00180 347 0.0007 -0.00140 348 0.0059 -0.00088 349 0.0104 -0.00058 350 0.0417 -0.00002 351 0.0468 -0.00001 352 0.0511 -0.00001 353 0.3283 -0.00000 354 0.3328 -0.00000 355 0.3391 -0.00000 356 0.3442 -0.00000 357 0.3459 -0.00000 358 0.3495 -0.00000 359 0.4117 -0.00000 360 0.5620 -0.00000 361 0.5677 -0.00000 362 0.5713 -0.00000 363 0.5743 -0.00000 364 0.5773 -0.00000 365 0.5798 -0.00000 366 0.6820 -0.00000 367 0.7174 -0.00000 368 0.7231 -0.00000 369 1.1077 -0.00000 370 1.1217 -0.00000 371 1.2034 -0.00000 372 1.5885 0.00000 373 1.6106 0.00000 374 1.6164 0.00000 375 1.6250 0.00000 376 1.6607 0.00000 377 1.6936 0.00000 378 2.6529 0.00000 379 2.6656 0.00000 380 2.7108 0.00000 381 2.7748 0.00000 382 2.8133 0.00000 383 2.8637 0.00000 384 3.1813 0.00000 385 3.1850 0.00000 386 3.1909 0.00000 387 3.6537 0.00000 388 3.6608 0.00000 389 3.6663 0.00000 390 3.8335 0.00000 391 3.8852 0.00000 392 3.9018 0.00000 393 3.9048 0.00000 394 3.9342 0.00000 395 3.9555 0.00000 396 4.1182 0.00000 397 4.1238 0.00000 398 4.1482 0.00000 399 4.2282 0.00000 400 4.5288 0.00000 401 4.5332 0.00000 402 4.5527 0.00000 403 4.7850 0.00000 404 4.8245 0.00000 405 4.8353 0.00000 406 4.8652 0.00000 407 5.0928 0.00000 408 5.2547 0.00000 409 5.3649 0.00000 410 5.4015 0.00000 411 5.4547 0.00000 412 5.5678 0.00000 413 5.5930 0.00000 414 5.7180 0.00000 415 5.7498 0.00000 416 5.8784 0.00000 417 5.8923 0.00000 418 5.9646 0.00000 419 5.9754 0.00000 420 5.9912 0.00000 421 6.0652 0.00000 422 6.0823 0.00000 423 6.1238 0.00000 424 6.1356 0.00000 425 6.1690 0.00000 426 6.3541 0.00000 427 6.4183 0.00000 428 6.4835 0.00000 429 6.5064 0.00000 430 6.5303 0.00000 431 6.5389 0.00000 432 6.5581 0.00000 433 6.5679 0.00000 434 6.6127 0.00000 435 6.6292 0.00000 436 6.7226 0.00000 437 6.7411 0.00000 438 6.8331 0.00000 439 6.9533 0.00000 440 7.0321 0.00000 441 7.0811 0.00000 442 7.0919 0.00000 443 7.1077 0.00000 444 7.1636 0.00000 445 7.2182 0.00000 446 7.3464 0.00000 447 7.4006 0.00000 448 7.4448 0.00000 Fermi energy: -0.1221332522 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0843 1.00000 2 -21.0653 1.00000 3 -20.7842 1.00000 4 -20.2300 1.00000 5 -11.2362 1.00000 6 -9.7266 1.00000 7 -9.5054 1.00000 8 -8.5968 1.00000 9 -8.3567 1.00000 10 -7.8853 1.00000 11 -7.8827 1.00000 12 -7.8805 1.00000 13 -7.8791 1.00000 14 -7.8766 1.00000 15 -7.8730 1.00000 16 -7.2674 1.00000 17 -7.2019 1.00000 18 -7.1401 1.00000 19 -6.9520 1.00000 20 -6.9507 1.00000 21 -6.9478 1.00000 22 -6.8106 1.00000 23 -6.8086 1.00000 24 -6.8078 1.00000 25 -6.8030 1.00000 26 -6.7955 1.00000 27 -6.7933 1.00000 28 -6.7870 1.00000 29 -6.7852 1.00000 30 -6.7845 1.00000 31 -6.7109 1.00000 32 -6.3547 1.00000 33 -6.3479 1.00000 34 -6.3453 1.00000 35 -6.3124 1.00000 36 -6.0635 1.00000 37 -6.0498 1.00000 38 -6.0480 1.00000 39 -6.0449 1.00000 40 -6.0405 1.00000 41 -6.0388 1.00000 42 -6.0366 1.00000 43 -6.0363 1.00000 44 -6.0338 1.00000 45 -6.0327 1.00000 46 -6.0297 1.00000 47 -6.0283 1.00000 48 -6.0274 1.00000 49 -6.0233 1.00000 50 -6.0231 1.00000 51 -5.9445 1.00000 52 -5.9409 1.00000 53 -5.9361 1.00000 54 -5.8828 1.00000 55 -5.8780 1.00000 56 -5.8765 1.00000 57 -5.8742 1.00000 58 -5.8731 1.00000 59 -5.8693 1.00000 60 -5.7140 1.00000 61 -5.6960 1.00000 62 -5.6827 1.00000 63 -5.6811 1.00000 64 -5.6792 1.00000 65 -5.6728 1.00000 66 -5.5617 1.00000 67 -5.5602 1.00000 68 -5.5544 1.00000 69 -5.5528 1.00000 70 -5.5511 1.00000 71 -5.5488 1.00000 72 -5.3472 1.00000 73 -5.2257 1.00000 74 -5.2095 1.00000 75 -5.2075 1.00000 76 -5.2051 1.00000 77 -5.2036 1.00000 78 -5.1942 1.00000 79 -5.1313 1.00000 80 -5.1113 1.00000 81 -5.0879 1.00000 82 -5.0661 1.00000 83 -5.0555 1.00000 84 -5.0462 1.00000 85 -5.0407 1.00000 86 -5.0393 1.00000 87 -5.0312 1.00000 88 -5.0108 1.00000 89 -5.0057 1.00000 90 -5.0033 1.00000 91 -5.0001 1.00000 92 -4.9994 1.00000 93 -4.9978 1.00000 94 -4.9329 1.00000 95 -4.6119 1.00000 96 -4.6048 1.00000 97 -4.5936 1.00000 98 -4.5903 1.00000 99 -4.5860 1.00000 100 -4.5800 1.00000 101 -4.5474 1.00000 102 -4.5419 1.00000 103 -4.5393 1.00000 104 -4.5347 1.00000 105 -4.5332 1.00000 106 -4.5314 1.00000 107 -4.5296 1.00000 108 -4.5287 1.00000 109 -4.5272 1.00000 110 -4.5255 1.00000 111 -4.5195 1.00000 112 -4.4947 1.00000 113 -4.4103 1.00000 114 -4.4012 1.00000 115 -4.3990 1.00000 116 -4.3983 1.00000 117 -4.3954 1.00000 118 -4.3941 1.00000 119 -4.1655 1.00000 120 -4.1389 1.00000 121 -4.1146 1.00000 122 -4.1144 1.00000 123 -4.1078 1.00000 124 -4.1003 1.00000 125 -4.0960 1.00000 126 -4.0928 1.00000 127 -4.0901 1.00000 128 -4.0261 1.00000 129 -4.0247 1.00000 130 -4.0186 1.00000 131 -3.9834 1.00000 132 -3.9648 1.00000 133 -3.9609 1.00000 134 -3.9538 1.00000 135 -3.9515 1.00000 136 -3.9421 1.00000 137 -3.9402 1.00000 138 -3.9140 1.00000 139 -3.8172 1.00000 140 -3.8068 1.00000 141 -3.8055 1.00000 142 -3.8032 1.00000 143 -3.7999 1.00000 144 -3.7910 1.00000 145 -3.7867 1.00000 146 -3.7861 1.00000 147 -3.7738 1.00000 148 -3.6750 1.00000 149 -3.6733 1.00000 150 -3.6256 1.00000 151 -3.5864 1.00000 152 -3.5748 1.00000 153 -3.5720 1.00000 154 -3.5694 1.00000 155 -3.5642 1.00000 156 -3.5594 1.00000 157 -3.5280 1.00000 158 -3.4818 1.00000 159 -3.4763 1.00000 160 -3.4715 1.00000 161 -3.3272 1.00000 162 -3.3195 1.00000 163 -3.3174 1.00000 164 -3.3137 1.00000 165 -3.3109 1.00000 166 -3.3084 1.00000 167 -3.2385 1.00000 168 -3.2136 1.00000 169 -3.2134 1.00000 170 -3.2062 1.00000 171 -3.2014 1.00000 172 -3.1974 1.00000 173 -3.1927 1.00000 174 -3.1771 1.00000 175 -3.1563 1.00000 176 -3.1478 1.00000 177 -3.1425 1.00000 178 -3.1318 1.00000 179 -3.1272 1.00000 180 -3.1225 1.00000 181 -3.1206 1.00000 182 -3.1192 1.00000 183 -3.1146 1.00000 184 -3.1125 1.00000 185 -3.1098 1.00000 186 -3.1093 1.00000 187 -3.1075 1.00000 188 -3.1040 1.00000 189 -3.0995 1.00000 190 -3.0976 1.00000 191 -3.0916 1.00000 192 -3.0900 1.00000 193 -3.0850 1.00000 194 -3.0797 1.00000 195 -3.0125 1.00000 196 -2.9869 1.00000 197 -2.9802 1.00000 198 -2.9752 1.00000 199 -2.9724 1.00000 200 -2.9631 1.00000 201 -2.9307 1.00000 202 -2.9210 1.00000 203 -2.9163 1.00000 204 -2.9102 1.00000 205 -2.9074 1.00000 206 -2.8977 1.00000 207 -2.8714 1.00000 208 -2.8484 1.00000 209 -2.8310 1.00000 210 -2.8178 1.00000 211 -2.8098 1.00000 212 -2.8019 1.00000 213 -2.7949 1.00000 214 -2.7886 1.00000 215 -2.7786 1.00000 216 -2.7662 1.00000 217 -2.5648 1.00000 218 -2.4939 1.00000 219 -2.4203 1.00000 220 -2.4169 1.00000 221 -2.4095 1.00000 222 -2.4067 1.00000 223 -2.4032 1.00000 224 -2.4009 1.00000 225 -2.3545 1.00000 226 -2.3499 1.00000 227 -2.3466 1.00000 228 -2.3449 1.00000 229 -2.3408 1.00000 230 -2.3345 1.00000 231 -2.2916 1.00000 232 -2.2863 1.00000 233 -2.2796 1.00000 234 -2.2304 1.00000 235 -2.2195 1.00000 236 -2.1892 1.00000 237 -2.1460 1.00000 238 -2.1406 1.00000 239 -2.1402 1.00000 240 -2.1349 1.00000 241 -2.1332 1.00000 242 -2.1281 1.00000 243 -2.0593 1.00000 244 -2.0525 1.00000 245 -2.0504 1.00000 246 -2.0435 1.00000 247 -2.0052 1.00000 248 -1.9371 1.00000 249 -1.7715 1.00000 250 -1.7616 1.00000 251 -1.7519 1.00000 252 -1.7494 1.00000 253 -1.7488 1.00000 254 -1.7423 1.00000 255 -1.7089 1.00000 256 -1.6926 1.00000 257 -1.6749 1.00000 258 -1.6722 1.00000 259 -1.6672 1.00000 260 -1.6643 1.00000 261 -1.6630 1.00000 262 -1.6583 1.00000 263 -1.6373 1.00000 264 -1.6353 1.00000 265 -1.6326 1.00000 266 -1.6293 1.00000 267 -1.6253 1.00000 268 -1.6202 1.00000 269 -1.4661 1.00000 270 -1.4599 1.00000 271 -1.4554 1.00000 272 -1.4491 1.00000 273 -1.4474 1.00000 274 -1.4458 1.00000 275 -1.4084 1.00000 276 -1.3922 1.00000 277 -1.3882 1.00000 278 -1.3862 1.00000 279 -1.3732 1.00000 280 -1.3486 1.00000 281 -1.3433 1.00000 282 -1.3355 1.00000 283 -1.3338 1.00000 284 -1.3298 1.00000 285 -1.3112 1.00000 286 -1.3000 1.00000 287 -1.2768 1.00000 288 -1.2049 1.00000 289 -1.1866 1.00000 290 -1.1809 1.00000 291 -1.1784 1.00000 292 -1.1707 1.00000 293 -1.1660 1.00000 294 -1.1599 1.00000 295 -1.0664 1.00000 296 -1.0643 1.00000 297 -1.0608 1.00000 298 -0.8895 1.00000 299 -0.8802 1.00000 300 -0.8520 1.00000 301 -0.6620 1.00000 302 -0.6592 1.00000 303 -0.6559 1.00000 304 -0.6540 1.00000 305 -0.6508 1.00000 306 -0.6498 1.00000 307 -0.5905 1.00000 308 -0.5864 1.00000 309 -0.5052 1.00000 310 -0.4675 1.00000 311 -0.4570 1.00000 312 -0.4546 1.00000 313 -0.4520 1.00000 314 -0.4329 1.00000 315 -0.4080 1.00000 316 -0.3422 1.00000 317 -0.3248 1.00000 318 -0.3108 1.00000 319 -0.2541 1.00061 320 -0.2530 1.00067 321 -0.2511 1.00081 322 -0.1473 0.87167 323 -0.1362 0.72777 324 -0.0914 0.07358 325 -0.0905 0.06607 326 -0.0865 0.03569 327 -0.0852 0.02748 328 -0.0821 0.00987 329 -0.0785 -0.00632 330 -0.0767 -0.01302 331 -0.0748 -0.01855 332 -0.0744 -0.01972 333 -0.0660 -0.03364 334 -0.0653 -0.03411 335 -0.0590 -0.03524 336 -0.0209 -0.00739 337 -0.0205 -0.00719 338 -0.0175 -0.00587 339 0.1261 -0.00000 340 0.1403 -0.00000 341 0.1432 -0.00000 342 0.1533 -0.00000 343 0.1579 -0.00000 344 0.1583 -0.00000 345 0.1606 -0.00000 346 0.1696 -0.00000 347 0.1759 -0.00000 348 0.1801 -0.00000 349 0.1820 -0.00000 350 0.1829 -0.00000 351 0.1871 -0.00000 352 0.1889 -0.00000 353 0.2589 -0.00000 354 0.4297 -0.00000 355 0.4651 -0.00000 356 0.4670 -0.00000 357 0.4680 -0.00000 358 0.4915 -0.00000 359 0.4921 -0.00000 360 0.4935 -0.00000 361 0.5588 -0.00000 362 0.8235 -0.00000 363 0.8385 -0.00000 364 0.8633 -0.00000 365 1.9457 0.00000 366 1.9472 0.00000 367 1.9477 0.00000 368 1.9490 0.00000 369 1.9500 0.00000 370 1.9507 0.00000 371 2.2131 0.00000 372 2.2380 0.00000 373 2.2539 0.00000 374 2.2580 0.00000 375 2.2676 0.00000 376 2.2760 0.00000 377 2.2989 0.00000 378 2.3054 0.00000 379 2.3900 0.00000 380 2.4746 0.00000 381 2.4847 0.00000 382 2.4858 0.00000 383 2.4869 0.00000 384 2.5001 0.00000 385 2.5362 0.00000 386 2.6122 0.00000 387 2.6202 0.00000 388 2.6257 0.00000 389 2.9562 0.00000 390 2.9607 0.00000 391 2.9703 0.00000 392 3.5597 0.00000 393 3.5874 0.00000 394 3.5960 0.00000 395 3.6087 0.00000 396 3.6249 0.00000 397 3.6608 0.00000 398 4.1595 0.00000 399 4.4524 0.00000 400 4.5280 0.00000 401 4.5606 0.00000 402 4.5663 0.00000 403 4.6106 0.00000 404 4.6919 0.00000 405 4.7421 0.00000 406 5.2940 0.00000 407 5.3645 0.00000 408 5.4018 0.00000 409 5.4420 0.00000 410 5.4644 0.00000 411 5.4690 0.00000 412 5.4965 0.00000 413 5.5097 0.00000 414 5.5505 0.00000 415 5.8385 0.00000 416 5.9052 0.00000 417 5.9138 0.00000 418 5.9580 0.00000 419 5.9947 0.00000 420 6.0221 0.00000 421 6.0350 0.00000 422 6.1434 0.00000 423 6.1661 0.00000 424 6.2799 0.00000 425 6.3594 0.00000 426 6.4387 0.00000 427 6.4569 0.00000 428 6.4944 0.00000 429 6.5032 0.00000 430 6.6313 0.00000 431 6.6657 0.00000 432 6.7528 0.00000 433 6.8181 0.00000 434 6.8574 0.00000 435 6.8724 0.00000 436 7.0054 0.00000 437 7.0839 0.00000 438 7.1692 0.00000 439 7.1968 0.00000 440 7.2672 0.00000 441 7.3007 0.00000 442 7.3283 0.00000 443 7.3946 0.00000 444 7.4296 0.00000 445 7.4825 0.00000 446 7.5853 0.00000 447 7.6468 0.00000 448 7.6716 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.0842 1.00000 2 -21.0653 1.00000 3 -20.7841 1.00000 4 -20.2299 1.00000 5 -11.2362 1.00000 6 -9.5338 1.00000 7 -9.4549 1.00000 8 -8.7960 1.00000 9 -8.5963 1.00000 10 -8.1860 1.00000 11 -8.1844 1.00000 12 -8.1175 1.00000 13 -7.4816 1.00000 14 -7.2976 1.00000 15 -7.2947 1.00000 16 -7.1741 1.00000 17 -7.1657 1.00000 18 -6.9953 1.00000 19 -6.9677 1.00000 20 -6.9604 1.00000 21 -6.9517 1.00000 22 -6.9480 1.00000 23 -6.7813 1.00000 24 -6.7787 1.00000 25 -6.7248 1.00000 26 -6.7156 1.00000 27 -6.6229 1.00000 28 -6.6220 1.00000 29 -6.5852 1.00000 30 -6.5567 1.00000 31 -6.5546 1.00000 32 -6.4553 1.00000 33 -6.4537 1.00000 34 -6.4216 1.00000 35 -6.3457 1.00000 36 -6.3396 1.00000 37 -6.3345 1.00000 38 -6.3084 1.00000 39 -6.2320 1.00000 40 -6.2232 1.00000 41 -6.2196 1.00000 42 -6.1959 1.00000 43 -6.1916 1.00000 44 -6.0871 1.00000 45 -6.0801 1.00000 46 -6.0699 1.00000 47 -6.0311 1.00000 48 -5.9808 1.00000 49 -5.9771 1.00000 50 -5.9105 1.00000 51 -5.9085 1.00000 52 -5.8834 1.00000 53 -5.8816 1.00000 54 -5.8627 1.00000 55 -5.8561 1.00000 56 -5.8450 1.00000 57 -5.8330 1.00000 58 -5.8226 1.00000 59 -5.8202 1.00000 60 -5.8137 1.00000 61 -5.8079 1.00000 62 -5.8040 1.00000 63 -5.7985 1.00000 64 -5.7284 1.00000 65 -5.7207 1.00000 66 -5.6511 1.00000 67 -5.6488 1.00000 68 -5.5926 1.00000 69 -5.5622 1.00000 70 -5.5580 1.00000 71 -5.4839 1.00000 72 -5.4751 1.00000 73 -5.4638 1.00000 74 -5.4581 1.00000 75 -5.3940 1.00000 76 -5.3918 1.00000 77 -5.3108 1.00000 78 -5.2757 1.00000 79 -5.2645 1.00000 80 -5.1693 1.00000 81 -5.1546 1.00000 82 -5.0997 1.00000 83 -5.0904 1.00000 84 -5.0781 1.00000 85 -5.0371 1.00000 86 -5.0220 1.00000 87 -4.9835 1.00000 88 -4.9396 1.00000 89 -4.9292 1.00000 90 -4.9142 1.00000 91 -4.9088 1.00000 92 -4.8750 1.00000 93 -4.8693 1.00000 94 -4.8461 1.00000 95 -4.8320 1.00000 96 -4.7961 1.00000 97 -4.7489 1.00000 98 -4.7426 1.00000 99 -4.6892 1.00000 100 -4.6811 1.00000 101 -4.6446 1.00000 102 -4.6414 1.00000 103 -4.6195 1.00000 104 -4.6133 1.00000 105 -4.6036 1.00000 106 -4.5700 1.00000 107 -4.5663 1.00000 108 -4.4925 1.00000 109 -4.4911 1.00000 110 -4.4660 1.00000 111 -4.4448 1.00000 112 -4.4233 1.00000 113 -4.4178 1.00000 114 -4.3736 1.00000 115 -4.3710 1.00000 116 -4.3368 1.00000 117 -4.2462 1.00000 118 -4.2350 1.00000 119 -4.2247 1.00000 120 -4.1936 1.00000 121 -4.1881 1.00000 122 -4.1296 1.00000 123 -4.1228 1.00000 124 -4.0583 1.00000 125 -4.0412 1.00000 126 -4.0319 1.00000 127 -4.0270 1.00000 128 -4.0079 1.00000 129 -3.9971 1.00000 130 -3.9603 1.00000 131 -3.9357 1.00000 132 -3.9236 1.00000 133 -3.9211 1.00000 134 -3.9109 1.00000 135 -3.9000 1.00000 136 -3.8673 1.00000 137 -3.8527 1.00000 138 -3.8459 1.00000 139 -3.8253 1.00000 140 -3.8137 1.00000 141 -3.8024 1.00000 142 -3.7939 1.00000 143 -3.7671 1.00000 144 -3.7410 1.00000 145 -3.7244 1.00000 146 -3.6469 1.00000 147 -3.6376 1.00000 148 -3.6292 1.00000 149 -3.6217 1.00000 150 -3.6122 1.00000 151 -3.6046 1.00000 152 -3.5906 1.00000 153 -3.5819 1.00000 154 -3.5649 1.00000 155 -3.5344 1.00000 156 -3.5268 1.00000 157 -3.5176 1.00000 158 -3.4948 1.00000 159 -3.4879 1.00000 160 -3.4628 1.00000 161 -3.4535 1.00000 162 -3.4191 1.00000 163 -3.4118 1.00000 164 -3.4092 1.00000 165 -3.3995 1.00000 166 -3.3902 1.00000 167 -3.3828 1.00000 168 -3.3609 1.00000 169 -3.3490 1.00000 170 -3.3392 1.00000 171 -3.2981 1.00000 172 -3.2827 1.00000 173 -3.2807 1.00000 174 -3.2692 1.00000 175 -3.2591 1.00000 176 -3.2468 1.00000 177 -3.2385 1.00000 178 -3.2238 1.00000 179 -3.2152 1.00000 180 -3.2074 1.00000 181 -3.1924 1.00000 182 -3.1666 1.00000 183 -3.1371 1.00000 184 -3.1273 1.00000 185 -3.1127 1.00000 186 -3.0975 1.00000 187 -3.0907 1.00000 188 -3.0854 1.00000 189 -3.0714 1.00000 190 -3.0578 1.00000 191 -3.0510 1.00000 192 -3.0470 1.00000 193 -3.0427 1.00000 194 -3.0311 1.00000 195 -3.0182 1.00000 196 -3.0132 1.00000 197 -3.0081 1.00000 198 -2.9490 1.00000 199 -2.9446 1.00000 200 -2.8837 1.00000 201 -2.8618 1.00000 202 -2.8372 1.00000 203 -2.7912 1.00000 204 -2.7741 1.00000 205 -2.7538 1.00000 206 -2.7475 1.00000 207 -2.7325 1.00000 208 -2.7285 1.00000 209 -2.7031 1.00000 210 -2.6359 1.00000 211 -2.6300 1.00000 212 -2.6273 1.00000 213 -2.6210 1.00000 214 -2.6000 1.00000 215 -2.5883 1.00000 216 -2.4718 1.00000 217 -2.4597 1.00000 218 -2.4552 1.00000 219 -2.4449 1.00000 220 -2.4240 1.00000 221 -2.3972 1.00000 222 -2.2984 1.00000 223 -2.2940 1.00000 224 -2.2913 1.00000 225 -2.2891 1.00000 226 -2.2823 1.00000 227 -2.2813 1.00000 228 -2.2753 1.00000 229 -2.2572 1.00000 230 -2.2508 1.00000 231 -2.2490 1.00000 232 -2.2343 1.00000 233 -2.2138 1.00000 234 -2.1940 1.00000 235 -2.1795 1.00000 236 -2.1714 1.00000 237 -2.1567 1.00000 238 -2.0881 1.00000 239 -2.0841 1.00000 240 -2.0693 1.00000 241 -2.0636 1.00000 242 -2.0291 1.00000 243 -2.0174 1.00000 244 -1.9866 1.00000 245 -1.9448 1.00000 246 -1.9046 1.00000 247 -1.8785 1.00000 248 -1.8559 1.00000 249 -1.8409 1.00000 250 -1.8300 1.00000 251 -1.8125 1.00000 252 -1.8008 1.00000 253 -1.7233 1.00000 254 -1.7100 1.00000 255 -1.6976 1.00000 256 -1.6681 1.00000 257 -1.6238 1.00000 258 -1.6222 1.00000 259 -1.5332 1.00000 260 -1.5182 1.00000 261 -1.5114 1.00000 262 -1.4915 1.00000 263 -1.4860 1.00000 264 -1.4735 1.00000 265 -1.4681 1.00000 266 -1.4266 1.00000 267 -1.4161 1.00000 268 -1.3472 1.00000 269 -1.3278 1.00000 270 -1.3096 1.00000 271 -1.3063 1.00000 272 -1.2989 1.00000 273 -1.2898 1.00000 274 -1.2569 1.00000 275 -1.2398 1.00000 276 -1.2292 1.00000 277 -1.2256 1.00000 278 -1.2204 1.00000 279 -1.2161 1.00000 280 -1.2035 1.00000 281 -1.1849 1.00000 282 -1.1776 1.00000 283 -1.1585 1.00000 284 -1.1349 1.00000 285 -1.1238 1.00000 286 -1.0959 1.00000 287 -1.0907 1.00000 288 -1.0672 1.00000 289 -1.0545 1.00000 290 -1.0191 1.00000 291 -1.0130 1.00000 292 -0.9697 1.00000 293 -0.9547 1.00000 294 -0.9536 1.00000 295 -0.9494 1.00000 296 -0.9426 1.00000 297 -0.9109 1.00000 298 -0.7921 1.00000 299 -0.7894 1.00000 300 -0.7461 1.00000 301 -0.7383 1.00000 302 -0.7302 1.00000 303 -0.7249 1.00000 304 -0.6952 1.00000 305 -0.6790 1.00000 306 -0.6664 1.00000 307 -0.6231 1.00000 308 -0.6125 1.00000 309 -0.5956 1.00000 310 -0.5659 1.00000 311 -0.5501 1.00000 312 -0.5463 1.00000 313 -0.5369 1.00000 314 -0.4973 1.00000 315 -0.4866 1.00000 316 -0.4822 1.00000 317 -0.4418 1.00000 318 -0.4324 1.00000 319 -0.4264 1.00000 320 -0.4145 1.00000 321 -0.3706 1.00000 322 -0.3642 1.00000 323 -0.3322 1.00000 324 -0.3298 1.00000 325 -0.3105 1.00000 326 -0.3056 1.00000 327 -0.3016 1.00000 328 -0.2880 1.00001 329 -0.2861 1.00002 330 -0.2560 1.00051 331 -0.2495 1.00094 332 -0.2399 1.00215 333 -0.2380 1.00251 334 -0.2353 1.00313 335 -0.2222 1.00795 336 -0.2143 1.01285 337 -0.1318 0.66035 338 -0.1140 0.36404 339 -0.1103 0.30528 340 -0.1059 0.24078 341 -0.0567 -0.03449 342 -0.0523 -0.03189 343 -0.0452 -0.02594 344 -0.0377 -0.01909 345 -0.0361 -0.01765 346 -0.0330 -0.01512 347 -0.0061 -0.00248 348 -0.0037 -0.00204 349 0.1169 -0.00000 350 0.1518 -0.00000 351 0.1570 -0.00000 352 0.1826 -0.00000 353 0.1845 -0.00000 354 0.2120 -0.00000 355 0.2158 -0.00000 356 0.2282 -0.00000 357 0.3964 -0.00000 358 0.4340 -0.00000 359 0.5370 -0.00000 360 0.5555 -0.00000 361 0.5584 -0.00000 362 0.6573 -0.00000 363 0.6924 -0.00000 364 0.7379 -0.00000 365 0.7490 -0.00000 366 0.8134 -0.00000 367 1.3770 0.00000 368 1.4939 0.00000 369 1.5008 0.00000 370 1.5951 0.00000 371 1.6660 0.00000 372 1.7643 0.00000 373 1.8093 0.00000 374 1.8644 0.00000 375 1.8671 0.00000 376 1.9757 0.00000 377 2.0244 0.00000 378 2.1909 0.00000 379 2.2028 0.00000 380 2.3734 0.00000 381 2.3878 0.00000 382 2.8353 0.00000 383 2.8586 0.00000 384 2.8802 0.00000 385 2.9132 0.00000 386 3.0867 0.00000 387 3.1585 0.00000 388 3.4102 0.00000 389 3.4127 0.00000 390 3.4408 0.00000 391 3.4619 0.00000 392 3.8586 0.00000 393 3.9007 0.00000 394 4.0288 0.00000 395 4.0707 0.00000 396 4.1093 0.00000 397 4.1831 0.00000 398 4.1899 0.00000 399 4.2904 0.00000 400 4.3403 0.00000 401 4.3568 0.00000 402 4.7848 0.00000 403 5.1308 0.00000 404 5.1442 0.00000 405 5.1493 0.00000 406 5.3055 0.00000 407 5.3480 0.00000 408 5.4263 0.00000 409 5.4944 0.00000 410 5.5126 0.00000 411 5.5531 0.00000 412 5.5982 0.00000 413 5.6455 0.00000 414 5.7829 0.00000 415 5.8213 0.00000 416 5.8456 0.00000 417 5.9241 0.00000 418 5.9602 0.00000 419 6.0222 0.00000 420 6.0479 0.00000 421 6.0602 0.00000 422 6.0765 0.00000 423 6.0810 0.00000 424 6.0942 0.00000 425 6.1176 0.00000 426 6.1558 0.00000 427 6.1792 0.00000 428 6.3013 0.00000 429 6.4026 0.00000 430 6.4804 0.00000 431 6.5023 0.00000 432 6.6634 0.00000 433 6.7040 0.00000 434 6.7603 0.00000 435 6.8025 0.00000 436 6.8403 0.00000 437 6.8650 0.00000 438 6.8915 0.00000 439 6.9186 0.00000 440 6.9454 0.00000 441 6.9602 0.00000 442 7.0037 0.00000 443 7.0375 0.00000 444 7.1208 0.00000 445 7.2445 0.00000 446 7.3004 0.00000 447 7.3520 0.00000 448 8.1713 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0842 1.00000 2 -21.0654 1.00000 3 -20.7841 1.00000 4 -20.2299 1.00000 5 -11.2361 1.00000 6 -9.5337 1.00000 7 -9.4550 1.00000 8 -8.7957 1.00000 9 -8.5966 1.00000 10 -8.1861 1.00000 11 -8.1842 1.00000 12 -8.1175 1.00000 13 -7.4816 1.00000 14 -7.2975 1.00000 15 -7.2950 1.00000 16 -7.1757 1.00000 17 -7.1647 1.00000 18 -6.9949 1.00000 19 -6.9676 1.00000 20 -6.9599 1.00000 21 -6.9542 1.00000 22 -6.9443 1.00000 23 -6.7813 1.00000 24 -6.7789 1.00000 25 -6.7248 1.00000 26 -6.7166 1.00000 27 -6.6228 1.00000 28 -6.6220 1.00000 29 -6.5852 1.00000 30 -6.5567 1.00000 31 -6.5552 1.00000 32 -6.4569 1.00000 33 -6.4518 1.00000 34 -6.4198 1.00000 35 -6.3452 1.00000 36 -6.3392 1.00000 37 -6.3318 1.00000 38 -6.3115 1.00000 39 -6.2349 1.00000 40 -6.2209 1.00000 41 -6.2192 1.00000 42 -6.1948 1.00000 43 -6.1915 1.00000 44 -6.0859 1.00000 45 -6.0807 1.00000 46 -6.0687 1.00000 47 -6.0308 1.00000 48 -5.9842 1.00000 49 -5.9770 1.00000 50 -5.9136 1.00000 51 -5.9100 1.00000 52 -5.8862 1.00000 53 -5.8814 1.00000 54 -5.8633 1.00000 55 -5.8550 1.00000 56 -5.8435 1.00000 57 -5.8354 1.00000 58 -5.8233 1.00000 59 -5.8196 1.00000 60 -5.8157 1.00000 61 -5.8075 1.00000 62 -5.8029 1.00000 63 -5.7985 1.00000 64 -5.7287 1.00000 65 -5.7203 1.00000 66 -5.6512 1.00000 67 -5.6490 1.00000 68 -5.5883 1.00000 69 -5.5634 1.00000 70 -5.5542 1.00000 71 -5.4820 1.00000 72 -5.4744 1.00000 73 -5.4642 1.00000 74 -5.4585 1.00000 75 -5.3949 1.00000 76 -5.3910 1.00000 77 -5.3277 1.00000 78 -5.2744 1.00000 79 -5.2572 1.00000 80 -5.1738 1.00000 81 -5.1517 1.00000 82 -5.1020 1.00000 83 -5.0911 1.00000 84 -5.0752 1.00000 85 -5.0410 1.00000 86 -5.0251 1.00000 87 -4.9805 1.00000 88 -4.9426 1.00000 89 -4.9317 1.00000 90 -4.9152 1.00000 91 -4.9017 1.00000 92 -4.8720 1.00000 93 -4.8687 1.00000 94 -4.8445 1.00000 95 -4.8313 1.00000 96 -4.7932 1.00000 97 -4.7492 1.00000 98 -4.7402 1.00000 99 -4.6899 1.00000 100 -4.6810 1.00000 101 -4.6435 1.00000 102 -4.6421 1.00000 103 -4.6198 1.00000 104 -4.6088 1.00000 105 -4.6063 1.00000 106 -4.5689 1.00000 107 -4.5666 1.00000 108 -4.4927 1.00000 109 -4.4886 1.00000 110 -4.4567 1.00000 111 -4.4521 1.00000 112 -4.4266 1.00000 113 -4.4174 1.00000 114 -4.3734 1.00000 115 -4.3703 1.00000 116 -4.3382 1.00000 117 -4.2391 1.00000 118 -4.2327 1.00000 119 -4.2310 1.00000 120 -4.1972 1.00000 121 -4.1902 1.00000 122 -4.1353 1.00000 123 -4.1201 1.00000 124 -4.0629 1.00000 125 -4.0420 1.00000 126 -4.0329 1.00000 127 -4.0308 1.00000 128 -4.0004 1.00000 129 -3.9951 1.00000 130 -3.9599 1.00000 131 -3.9376 1.00000 132 -3.9218 1.00000 133 -3.9204 1.00000 134 -3.9141 1.00000 135 -3.9006 1.00000 136 -3.8762 1.00000 137 -3.8535 1.00000 138 -3.8449 1.00000 139 -3.8273 1.00000 140 -3.8090 1.00000 141 -3.8008 1.00000 142 -3.7903 1.00000 143 -3.7614 1.00000 144 -3.7370 1.00000 145 -3.7227 1.00000 146 -3.6529 1.00000 147 -3.6374 1.00000 148 -3.6266 1.00000 149 -3.6237 1.00000 150 -3.6151 1.00000 151 -3.6051 1.00000 152 -3.5922 1.00000 153 -3.5787 1.00000 154 -3.5637 1.00000 155 -3.5336 1.00000 156 -3.5250 1.00000 157 -3.5150 1.00000 158 -3.4914 1.00000 159 -3.4865 1.00000 160 -3.4646 1.00000 161 -3.4516 1.00000 162 -3.4186 1.00000 163 -3.4117 1.00000 164 -3.4051 1.00000 165 -3.4014 1.00000 166 -3.3858 1.00000 167 -3.3768 1.00000 168 -3.3618 1.00000 169 -3.3484 1.00000 170 -3.3391 1.00000 171 -3.2909 1.00000 172 -3.2885 1.00000 173 -3.2808 1.00000 174 -3.2637 1.00000 175 -3.2527 1.00000 176 -3.2457 1.00000 177 -3.2371 1.00000 178 -3.2247 1.00000 179 -3.2086 1.00000 180 -3.2054 1.00000 181 -3.1951 1.00000 182 -3.1577 1.00000 183 -3.1349 1.00000 184 -3.1251 1.00000 185 -3.1186 1.00000 186 -3.1039 1.00000 187 -3.0910 1.00000 188 -3.0759 1.00000 189 -3.0720 1.00000 190 -3.0625 1.00000 191 -3.0531 1.00000 192 -3.0483 1.00000 193 -3.0461 1.00000 194 -3.0336 1.00000 195 -3.0219 1.00000 196 -3.0120 1.00000 197 -2.9981 1.00000 198 -2.9650 1.00000 199 -2.9459 1.00000 200 -2.8952 1.00000 201 -2.8531 1.00000 202 -2.8394 1.00000 203 -2.8164 1.00000 204 -2.7794 1.00000 205 -2.7553 1.00000 206 -2.7495 1.00000 207 -2.7351 1.00000 208 -2.7280 1.00000 209 -2.6922 1.00000 210 -2.6756 1.00000 211 -2.6329 1.00000 212 -2.6285 1.00000 213 -2.6193 1.00000 214 -2.5879 1.00000 215 -2.5470 1.00000 216 -2.4723 1.00000 217 -2.4594 1.00000 218 -2.4539 1.00000 219 -2.4505 1.00000 220 -2.4468 1.00000 221 -2.4019 1.00000 222 -2.2986 1.00000 223 -2.2938 1.00000 224 -2.2917 1.00000 225 -2.2885 1.00000 226 -2.2829 1.00000 227 -2.2799 1.00000 228 -2.2753 1.00000 229 -2.2692 1.00000 230 -2.2507 1.00000 231 -2.2454 1.00000 232 -2.2279 1.00000 233 -2.2105 1.00000 234 -2.1873 1.00000 235 -2.1840 1.00000 236 -2.1693 1.00000 237 -2.1580 1.00000 238 -2.0844 1.00000 239 -2.0803 1.00000 240 -2.0753 1.00000 241 -2.0684 1.00000 242 -2.0278 1.00000 243 -2.0141 1.00000 244 -1.9758 1.00000 245 -1.9239 1.00000 246 -1.9035 1.00000 247 -1.8770 1.00000 248 -1.8649 1.00000 249 -1.8448 1.00000 250 -1.8250 1.00000 251 -1.8115 1.00000 252 -1.8046 1.00000 253 -1.7253 1.00000 254 -1.7155 1.00000 255 -1.6954 1.00000 256 -1.6862 1.00000 257 -1.6241 1.00000 258 -1.6198 1.00000 259 -1.5338 1.00000 260 -1.5196 1.00000 261 -1.5146 1.00000 262 -1.4923 1.00000 263 -1.4810 1.00000 264 -1.4742 1.00000 265 -1.4654 1.00000 266 -1.4267 1.00000 267 -1.4114 1.00000 268 -1.3420 1.00000 269 -1.3310 1.00000 270 -1.3079 1.00000 271 -1.3040 1.00000 272 -1.2947 1.00000 273 -1.2869 1.00000 274 -1.2562 1.00000 275 -1.2508 1.00000 276 -1.2286 1.00000 277 -1.2230 1.00000 278 -1.2218 1.00000 279 -1.2154 1.00000 280 -1.2065 1.00000 281 -1.1847 1.00000 282 -1.1776 1.00000 283 -1.1546 1.00000 284 -1.1492 1.00000 285 -1.1197 1.00000 286 -1.0995 1.00000 287 -1.0912 1.00000 288 -1.0660 1.00000 289 -1.0607 1.00000 290 -1.0191 1.00000 291 -1.0127 1.00000 292 -0.9714 1.00000 293 -0.9560 1.00000 294 -0.9540 1.00000 295 -0.9443 1.00000 296 -0.9393 1.00000 297 -0.9191 1.00000 298 -0.7941 1.00000 299 -0.7876 1.00000 300 -0.7498 1.00000 301 -0.7391 1.00000 302 -0.7304 1.00000 303 -0.7199 1.00000 304 -0.6822 1.00000 305 -0.6785 1.00000 306 -0.6678 1.00000 307 -0.6233 1.00000 308 -0.6125 1.00000 309 -0.5976 1.00000 310 -0.5581 1.00000 311 -0.5519 1.00000 312 -0.5445 1.00000 313 -0.5319 1.00000 314 -0.4979 1.00000 315 -0.4855 1.00000 316 -0.4812 1.00000 317 -0.4443 1.00000 318 -0.4300 1.00000 319 -0.4277 1.00000 320 -0.4140 1.00000 321 -0.3703 1.00000 322 -0.3629 1.00000 323 -0.3358 1.00000 324 -0.3305 1.00000 325 -0.3083 1.00000 326 -0.3066 1.00000 327 -0.3002 1.00000 328 -0.2882 1.00001 329 -0.2843 1.00002 330 -0.2570 1.00046 331 -0.2480 1.00107 332 -0.2435 1.00160 333 -0.2389 1.00235 334 -0.2314 1.00421 335 -0.2244 1.00687 336 -0.2122 1.01441 337 -0.1337 0.68991 338 -0.1154 0.38765 339 -0.1103 0.30646 340 -0.1053 0.23192 341 -0.0578 -0.03490 342 -0.0529 -0.03230 343 -0.0462 -0.02678 344 -0.0409 -0.02193 345 -0.0382 -0.01952 346 -0.0305 -0.01320 347 -0.0057 -0.00240 348 -0.0035 -0.00201 349 0.1215 -0.00000 350 0.1438 -0.00000 351 0.1577 -0.00000 352 0.1843 -0.00000 353 0.1877 -0.00000 354 0.2125 -0.00000 355 0.2162 -0.00000 356 0.2287 -0.00000 357 0.4081 -0.00000 358 0.4305 -0.00000 359 0.5357 -0.00000 360 0.5560 -0.00000 361 0.5584 -0.00000 362 0.6710 -0.00000 363 0.6866 -0.00000 364 0.7405 -0.00000 365 0.7527 -0.00000 366 0.8068 -0.00000 367 1.3763 0.00000 368 1.4938 0.00000 369 1.4974 0.00000 370 1.5945 0.00000 371 1.6634 0.00000 372 1.7736 0.00000 373 1.8010 0.00000 374 1.8640 0.00000 375 1.8651 0.00000 376 1.9859 0.00000 377 2.0247 0.00000 378 2.1893 0.00000 379 2.1988 0.00000 380 2.3707 0.00000 381 2.3828 0.00000 382 2.8410 0.00000 383 2.8560 0.00000 384 2.8779 0.00000 385 2.9106 0.00000 386 3.0848 0.00000 387 3.1560 0.00000 388 3.4108 0.00000 389 3.4121 0.00000 390 3.4294 0.00000 391 3.4689 0.00000 392 3.8716 0.00000 393 3.8865 0.00000 394 4.0485 0.00000 395 4.0662 0.00000 396 4.1249 0.00000 397 4.1708 0.00000 398 4.1995 0.00000 399 4.2375 0.00000 400 4.3484 0.00000 401 4.3551 0.00000 402 4.8387 0.00000 403 5.1384 0.00000 404 5.1456 0.00000 405 5.1978 0.00000 406 5.2961 0.00000 407 5.3538 0.00000 408 5.4152 0.00000 409 5.4975 0.00000 410 5.5261 0.00000 411 5.5552 0.00000 412 5.5692 0.00000 413 5.6047 0.00000 414 5.6778 0.00000 415 5.8191 0.00000 416 5.8445 0.00000 417 5.9088 0.00000 418 5.9533 0.00000 419 6.0168 0.00000 420 6.0295 0.00000 421 6.0576 0.00000 422 6.0773 0.00000 423 6.0802 0.00000 424 6.0874 0.00000 425 6.1478 0.00000 426 6.1723 0.00000 427 6.2184 0.00000 428 6.3581 0.00000 429 6.4147 0.00000 430 6.4712 0.00000 431 6.5213 0.00000 432 6.6250 0.00000 433 6.7445 0.00000 434 6.7960 0.00000 435 6.8086 0.00000 436 6.8288 0.00000 437 6.8587 0.00000 438 6.8820 0.00000 439 6.9151 0.00000 440 6.9483 0.00000 441 6.9673 0.00000 442 6.9999 0.00000 443 7.0241 0.00000 444 7.0649 0.00000 445 7.1785 0.00000 446 7.2304 0.00000 447 7.3405 0.00000 448 7.4102 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0842 1.00000 2 -21.0653 1.00000 3 -20.7841 1.00000 4 -20.2299 1.00000 5 -11.2361 1.00000 6 -9.5341 1.00000 7 -9.4548 1.00000 8 -8.7968 1.00000 9 -8.5955 1.00000 10 -8.1859 1.00000 11 -8.1841 1.00000 12 -8.1174 1.00000 13 -7.4824 1.00000 14 -7.2957 1.00000 15 -7.2940 1.00000 16 -7.1810 1.00000 17 -7.1598 1.00000 18 -6.9935 1.00000 19 -6.9677 1.00000 20 -6.9626 1.00000 21 -6.9556 1.00000 22 -6.9483 1.00000 23 -6.7802 1.00000 24 -6.7776 1.00000 25 -6.7252 1.00000 26 -6.7168 1.00000 27 -6.6236 1.00000 28 -6.6215 1.00000 29 -6.5838 1.00000 30 -6.5551 1.00000 31 -6.5538 1.00000 32 -6.4567 1.00000 33 -6.4520 1.00000 34 -6.4226 1.00000 35 -6.3462 1.00000 36 -6.3411 1.00000 37 -6.3391 1.00000 38 -6.3063 1.00000 39 -6.2303 1.00000 40 -6.2239 1.00000 41 -6.2199 1.00000 42 -6.1956 1.00000 43 -6.1916 1.00000 44 -6.0862 1.00000 45 -6.0836 1.00000 46 -6.0650 1.00000 47 -6.0237 1.00000 48 -5.9875 1.00000 49 -5.9744 1.00000 50 -5.9072 1.00000 51 -5.9067 1.00000 52 -5.8871 1.00000 53 -5.8794 1.00000 54 -5.8653 1.00000 55 -5.8590 1.00000 56 -5.8378 1.00000 57 -5.8318 1.00000 58 -5.8223 1.00000 59 -5.8170 1.00000 60 -5.8158 1.00000 61 -5.8068 1.00000 62 -5.8034 1.00000 63 -5.8007 1.00000 64 -5.7275 1.00000 65 -5.7262 1.00000 66 -5.6521 1.00000 67 -5.6493 1.00000 68 -5.5895 1.00000 69 -5.5652 1.00000 70 -5.5529 1.00000 71 -5.4863 1.00000 72 -5.4713 1.00000 73 -5.4665 1.00000 74 -5.4596 1.00000 75 -5.3959 1.00000 76 -5.3929 1.00000 77 -5.3253 1.00000 78 -5.2752 1.00000 79 -5.2633 1.00000 80 -5.1724 1.00000 81 -5.1424 1.00000 82 -5.1055 1.00000 83 -5.0916 1.00000 84 -5.0674 1.00000 85 -5.0387 1.00000 86 -5.0144 1.00000 87 -4.9971 1.00000 88 -4.9415 1.00000 89 -4.9280 1.00000 90 -4.9199 1.00000 91 -4.8997 1.00000 92 -4.8775 1.00000 93 -4.8641 1.00000 94 -4.8441 1.00000 95 -4.8257 1.00000 96 -4.8082 1.00000 97 -4.7507 1.00000 98 -4.7417 1.00000 99 -4.6918 1.00000 100 -4.6765 1.00000 101 -4.6422 1.00000 102 -4.6392 1.00000 103 -4.6197 1.00000 104 -4.6102 1.00000 105 -4.5986 1.00000 106 -4.5715 1.00000 107 -4.5671 1.00000 108 -4.4935 1.00000 109 -4.4865 1.00000 110 -4.4598 1.00000 111 -4.4572 1.00000 112 -4.4266 1.00000 113 -4.4106 1.00000 114 -4.3741 1.00000 115 -4.3710 1.00000 116 -4.3387 1.00000 117 -4.2425 1.00000 118 -4.2371 1.00000 119 -4.2345 1.00000 120 -4.1946 1.00000 121 -4.1864 1.00000 122 -4.1345 1.00000 123 -4.1181 1.00000 124 -4.0659 1.00000 125 -4.0411 1.00000 126 -4.0305 1.00000 127 -4.0204 1.00000 128 -4.0073 1.00000 129 -3.9915 1.00000 130 -3.9580 1.00000 131 -3.9277 1.00000 132 -3.9221 1.00000 133 -3.9183 1.00000 134 -3.9098 1.00000 135 -3.8992 1.00000 136 -3.8627 1.00000 137 -3.8533 1.00000 138 -3.8477 1.00000 139 -3.8367 1.00000 140 -3.8161 1.00000 141 -3.8065 1.00000 142 -3.7957 1.00000 143 -3.7667 1.00000 144 -3.7494 1.00000 145 -3.7183 1.00000 146 -3.6480 1.00000 147 -3.6311 1.00000 148 -3.6265 1.00000 149 -3.6189 1.00000 150 -3.6144 1.00000 151 -3.6044 1.00000 152 -3.5904 1.00000 153 -3.5796 1.00000 154 -3.5457 1.00000 155 -3.5339 1.00000 156 -3.5283 1.00000 157 -3.5077 1.00000 158 -3.4990 1.00000 159 -3.4961 1.00000 160 -3.4612 1.00000 161 -3.4596 1.00000 162 -3.4262 1.00000 163 -3.4188 1.00000 164 -3.4118 1.00000 165 -3.4066 1.00000 166 -3.3940 1.00000 167 -3.3777 1.00000 168 -3.3724 1.00000 169 -3.3646 1.00000 170 -3.3481 1.00000 171 -3.2989 1.00000 172 -3.2886 1.00000 173 -3.2765 1.00000 174 -3.2701 1.00000 175 -3.2643 1.00000 176 -3.2442 1.00000 177 -3.2370 1.00000 178 -3.2312 1.00000 179 -3.2145 1.00000 180 -3.2052 1.00000 181 -3.1990 1.00000 182 -3.1472 1.00000 183 -3.1359 1.00000 184 -3.1283 1.00000 185 -3.1175 1.00000 186 -3.0971 1.00000 187 -3.0903 1.00000 188 -3.0784 1.00000 189 -3.0650 1.00000 190 -3.0541 1.00000 191 -3.0506 1.00000 192 -3.0353 1.00000 193 -3.0323 1.00000 194 -3.0271 1.00000 195 -3.0226 1.00000 196 -3.0135 1.00000 197 -2.9907 1.00000 198 -2.9605 1.00000 199 -2.9436 1.00000 200 -2.8677 1.00000 201 -2.8520 1.00000 202 -2.8383 1.00000 203 -2.8063 1.00000 204 -2.7688 1.00000 205 -2.7565 1.00000 206 -2.7522 1.00000 207 -2.7413 1.00000 208 -2.7307 1.00000 209 -2.6927 1.00000 210 -2.6710 1.00000 211 -2.6403 1.00000 212 -2.6321 1.00000 213 -2.6237 1.00000 214 -2.5921 1.00000 215 -2.5800 1.00000 216 -2.4694 1.00000 217 -2.4641 1.00000 218 -2.4555 1.00000 219 -2.4507 1.00000 220 -2.4221 1.00000 221 -2.4069 1.00000 222 -2.2980 1.00000 223 -2.2958 1.00000 224 -2.2922 1.00000 225 -2.2901 1.00000 226 -2.2828 1.00000 227 -2.2776 1.00000 228 -2.2700 1.00000 229 -2.2677 1.00000 230 -2.2582 1.00000 231 -2.2399 1.00000 232 -2.2279 1.00000 233 -2.2143 1.00000 234 -2.1837 1.00000 235 -2.1776 1.00000 236 -2.1696 1.00000 237 -2.1583 1.00000 238 -2.0915 1.00000 239 -2.0840 1.00000 240 -2.0664 1.00000 241 -2.0570 1.00000 242 -2.0273 1.00000 243 -2.0099 1.00000 244 -1.9948 1.00000 245 -1.9231 1.00000 246 -1.9061 1.00000 247 -1.8715 1.00000 248 -1.8690 1.00000 249 -1.8339 1.00000 250 -1.8245 1.00000 251 -1.8183 1.00000 252 -1.8048 1.00000 253 -1.7235 1.00000 254 -1.7161 1.00000 255 -1.6919 1.00000 256 -1.6854 1.00000 257 -1.6217 1.00000 258 -1.6191 1.00000 259 -1.5341 1.00000 260 -1.5228 1.00000 261 -1.5189 1.00000 262 -1.4900 1.00000 263 -1.4883 1.00000 264 -1.4723 1.00000 265 -1.4636 1.00000 266 -1.4273 1.00000 267 -1.4067 1.00000 268 -1.3408 1.00000 269 -1.3233 1.00000 270 -1.3127 1.00000 271 -1.3062 1.00000 272 -1.3006 1.00000 273 -1.2923 1.00000 274 -1.2521 1.00000 275 -1.2495 1.00000 276 -1.2329 1.00000 277 -1.2232 1.00000 278 -1.2195 1.00000 279 -1.2080 1.00000 280 -1.2063 1.00000 281 -1.1807 1.00000 282 -1.1775 1.00000 283 -1.1610 1.00000 284 -1.1451 1.00000 285 -1.1192 1.00000 286 -1.1054 1.00000 287 -1.0893 1.00000 288 -1.0703 1.00000 289 -1.0523 1.00000 290 -1.0164 1.00000 291 -1.0140 1.00000 292 -0.9677 1.00000 293 -0.9561 1.00000 294 -0.9526 1.00000 295 -0.9470 1.00000 296 -0.9387 1.00000 297 -0.9213 1.00000 298 -0.7894 1.00000 299 -0.7843 1.00000 300 -0.7685 1.00000 301 -0.7399 1.00000 302 -0.7321 1.00000 303 -0.7245 1.00000 304 -0.6833 1.00000 305 -0.6801 1.00000 306 -0.6659 1.00000 307 -0.6255 1.00000 308 -0.6132 1.00000 309 -0.5924 1.00000 310 -0.5621 1.00000 311 -0.5502 1.00000 312 -0.5479 1.00000 313 -0.5293 1.00000 314 -0.4981 1.00000 315 -0.4856 1.00000 316 -0.4837 1.00000 317 -0.4410 1.00000 318 -0.4317 1.00000 319 -0.4271 1.00000 320 -0.4164 1.00000 321 -0.3738 1.00000 322 -0.3624 1.00000 323 -0.3317 1.00000 324 -0.3294 1.00000 325 -0.3129 1.00000 326 -0.3068 1.00000 327 -0.3002 1.00000 328 -0.2946 1.00001 329 -0.2853 1.00002 330 -0.2542 1.00060 331 -0.2475 1.00112 332 -0.2408 1.00201 333 -0.2381 1.00250 334 -0.2287 1.00510 335 -0.2165 1.01132 336 -0.2116 1.01485 337 -0.1263 0.57057 338 -0.1107 0.31189 339 -0.1078 0.26822 340 -0.1005 0.16933 341 -0.0523 -0.03193 342 -0.0482 -0.02857 343 -0.0402 -0.02128 344 -0.0373 -0.01872 345 -0.0355 -0.01715 346 -0.0339 -0.01584 347 -0.0051 -0.00230 348 -0.0036 -0.00202 349 0.1314 -0.00000 350 0.1462 -0.00000 351 0.1576 -0.00000 352 0.1765 -0.00000 353 0.1769 -0.00000 354 0.2098 -0.00000 355 0.2119 -0.00000 356 0.2287 -0.00000 357 0.4095 -0.00000 358 0.4250 -0.00000 359 0.5413 -0.00000 360 0.5561 -0.00000 361 0.5572 -0.00000 362 0.6698 -0.00000 363 0.6820 -0.00000 364 0.7431 -0.00000 365 0.7452 -0.00000 366 0.8033 -0.00000 367 1.3726 0.00000 368 1.4952 0.00000 369 1.5028 0.00000 370 1.5852 0.00000 371 1.6660 0.00000 372 1.7720 0.00000 373 1.7983 0.00000 374 1.8635 0.00000 375 1.8654 0.00000 376 1.9863 0.00000 377 2.0384 0.00000 378 2.1884 0.00000 379 2.1925 0.00000 380 2.3730 0.00000 381 2.3783 0.00000 382 2.8450 0.00000 383 2.8645 0.00000 384 2.8833 0.00000 385 2.8977 0.00000 386 3.0756 0.00000 387 3.1554 0.00000 388 3.4109 0.00000 389 3.4143 0.00000 390 3.4364 0.00000 391 3.4643 0.00000 392 3.8684 0.00000 393 3.8908 0.00000 394 4.0369 0.00000 395 4.0704 0.00000 396 4.1075 0.00000 397 4.1820 0.00000 398 4.1923 0.00000 399 4.2332 0.00000 400 4.3512 0.00000 401 4.3621 0.00000 402 4.8089 0.00000 403 5.1349 0.00000 404 5.1458 0.00000 405 5.2237 0.00000 406 5.3077 0.00000 407 5.3502 0.00000 408 5.3928 0.00000 409 5.5065 0.00000 410 5.5278 0.00000 411 5.5423 0.00000 412 5.5847 0.00000 413 5.5977 0.00000 414 5.7513 0.00000 415 5.8308 0.00000 416 5.8444 0.00000 417 5.9105 0.00000 418 5.9387 0.00000 419 5.9936 0.00000 420 6.0318 0.00000 421 6.0568 0.00000 422 6.0734 0.00000 423 6.0800 0.00000 424 6.0899 0.00000 425 6.1272 0.00000 426 6.1532 0.00000 427 6.1869 0.00000 428 6.3304 0.00000 429 6.3932 0.00000 430 6.4806 0.00000 431 6.5427 0.00000 432 6.6586 0.00000 433 6.7396 0.00000 434 6.7701 0.00000 435 6.7898 0.00000 436 6.8400 0.00000 437 6.8608 0.00000 438 6.8774 0.00000 439 6.9028 0.00000 440 6.9303 0.00000 441 6.9601 0.00000 442 7.0147 0.00000 443 7.0346 0.00000 444 7.0499 0.00000 445 7.1496 0.00000 446 7.2208 0.00000 447 7.3003 0.00000 448 7.3663 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0842 1.00000 2 -21.0654 1.00000 3 -20.7841 1.00000 4 -20.2300 1.00000 5 -11.2362 1.00000 6 -9.5160 1.00000 7 -9.0159 1.00000 8 -9.0087 1.00000 9 -9.0053 1.00000 10 -8.5958 1.00000 11 -7.6800 1.00000 12 -7.6718 1.00000 13 -7.6665 1.00000 14 -7.3150 1.00000 15 -7.3124 1.00000 16 -7.3105 1.00000 17 -7.1596 1.00000 18 -6.8517 1.00000 19 -6.8447 1.00000 20 -6.8402 1.00000 21 -6.8347 1.00000 22 -6.8317 1.00000 23 -6.8301 1.00000 24 -6.7212 1.00000 25 -6.5699 1.00000 26 -6.5600 1.00000 27 -6.5521 1.00000 28 -6.5419 1.00000 29 -6.5401 1.00000 30 -6.5360 1.00000 31 -6.4815 1.00000 32 -6.4789 1.00000 33 -6.4764 1.00000 34 -6.4733 1.00000 35 -6.4719 1.00000 36 -6.4696 1.00000 37 -6.3577 1.00000 38 -6.3392 1.00000 39 -6.3296 1.00000 40 -6.3292 1.00000 41 -6.3240 1.00000 42 -6.3196 1.00000 43 -6.2946 1.00000 44 -6.2780 1.00000 45 -6.2710 1.00000 46 -6.2696 1.00000 47 -6.0344 1.00000 48 -6.0324 1.00000 49 -6.0295 1.00000 50 -6.0280 1.00000 51 -6.0262 1.00000 52 -6.0250 1.00000 53 -5.9113 1.00000 54 -5.9044 1.00000 55 -5.8999 1.00000 56 -5.8516 1.00000 57 -5.8401 1.00000 58 -5.8334 1.00000 59 -5.8330 1.00000 60 -5.8286 1.00000 61 -5.8249 1.00000 62 -5.5610 1.00000 63 -5.5519 1.00000 64 -5.5481 1.00000 65 -5.5426 1.00000 66 -5.5323 1.00000 67 -5.5299 1.00000 68 -5.5257 1.00000 69 -5.5250 1.00000 70 -5.5163 1.00000 71 -5.5017 1.00000 72 -5.4886 1.00000 73 -5.4869 1.00000 74 -5.4154 1.00000 75 -5.3964 1.00000 76 -5.3916 1.00000 77 -5.3843 1.00000 78 -5.3823 1.00000 79 -5.3795 1.00000 80 -5.3134 1.00000 81 -5.2795 1.00000 82 -5.2603 1.00000 83 -5.2247 1.00000 84 -5.0967 1.00000 85 -5.0472 1.00000 86 -5.0419 1.00000 87 -5.0068 1.00000 88 -4.9184 1.00000 89 -4.9161 1.00000 90 -4.9119 1.00000 91 -4.9077 1.00000 92 -4.9038 1.00000 93 -4.8932 1.00000 94 -4.8854 1.00000 95 -4.8805 1.00000 96 -4.8767 1.00000 97 -4.8735 1.00000 98 -4.8154 1.00000 99 -4.7668 1.00000 100 -4.7643 1.00000 101 -4.7611 1.00000 102 -4.6560 1.00000 103 -4.5819 1.00000 104 -4.5759 1.00000 105 -4.5632 1.00000 106 -4.5596 1.00000 107 -4.5554 1.00000 108 -4.5492 1.00000 109 -4.5375 1.00000 110 -4.4213 1.00000 111 -4.4182 1.00000 112 -4.4146 1.00000 113 -4.3082 1.00000 114 -4.3026 1.00000 115 -4.2929 1.00000 116 -4.2084 1.00000 117 -4.2012 1.00000 118 -4.1931 1.00000 119 -4.1916 1.00000 120 -4.1854 1.00000 121 -4.1808 1.00000 122 -4.1741 1.00000 123 -4.1730 1.00000 124 -4.1683 1.00000 125 -4.1655 1.00000 126 -4.1626 1.00000 127 -4.1548 1.00000 128 -3.9958 1.00000 129 -3.9115 1.00000 130 -3.8946 1.00000 131 -3.8846 1.00000 132 -3.8807 1.00000 133 -3.8607 1.00000 134 -3.8574 1.00000 135 -3.8535 1.00000 136 -3.8487 1.00000 137 -3.8039 1.00000 138 -3.7997 1.00000 139 -3.7830 1.00000 140 -3.7331 1.00000 141 -3.7252 1.00000 142 -3.7201 1.00000 143 -3.7135 1.00000 144 -3.7080 1.00000 145 -3.6970 1.00000 146 -3.6691 1.00000 147 -3.6365 1.00000 148 -3.6205 1.00000 149 -3.6143 1.00000 150 -3.6076 1.00000 151 -3.6060 1.00000 152 -3.6021 1.00000 153 -3.5987 1.00000 154 -3.5766 1.00000 155 -3.5681 1.00000 156 -3.5552 1.00000 157 -3.5453 1.00000 158 -3.5414 1.00000 159 -3.5300 1.00000 160 -3.5156 1.00000 161 -3.4919 1.00000 162 -3.4865 1.00000 163 -3.4717 1.00000 164 -3.4488 1.00000 165 -3.4206 1.00000 166 -3.4056 1.00000 167 -3.3983 1.00000 168 -3.3568 1.00000 169 -3.3305 1.00000 170 -3.3280 1.00000 171 -3.3234 1.00000 172 -3.3197 1.00000 173 -3.3122 1.00000 174 -3.3084 1.00000 175 -3.3057 1.00000 176 -3.3005 1.00000 177 -3.2834 1.00000 178 -3.2751 1.00000 179 -3.2679 1.00000 180 -3.2496 1.00000 181 -3.2349 1.00000 182 -3.2303 1.00000 183 -3.2209 1.00000 184 -3.1823 1.00000 185 -3.1763 1.00000 186 -3.1676 1.00000 187 -3.1495 1.00000 188 -3.1445 1.00000 189 -3.1272 1.00000 190 -3.0801 1.00000 191 -3.0728 1.00000 192 -3.0323 1.00000 193 -3.0025 1.00000 194 -2.9996 1.00000 195 -2.9919 1.00000 196 -2.9851 1.00000 197 -2.9058 1.00000 198 -2.8874 1.00000 199 -2.8850 1.00000 200 -2.8770 1.00000 201 -2.8687 1.00000 202 -2.8481 1.00000 203 -2.8203 1.00000 204 -2.8084 1.00000 205 -2.7958 1.00000 206 -2.7238 1.00000 207 -2.7202 1.00000 208 -2.7008 1.00000 209 -2.6947 1.00000 210 -2.6573 1.00000 211 -2.6031 1.00000 212 -2.5872 1.00000 213 -2.5751 1.00000 214 -2.3321 1.00000 215 -2.3286 1.00000 216 -2.3161 1.00000 217 -2.2502 1.00000 218 -2.2423 1.00000 219 -2.2372 1.00000 220 -2.2360 1.00000 221 -2.2334 1.00000 222 -2.2297 1.00000 223 -2.2035 1.00000 224 -2.1985 1.00000 225 -2.1945 1.00000 226 -2.1535 1.00000 227 -2.1476 1.00000 228 -2.1364 1.00000 229 -2.1280 1.00000 230 -2.0979 1.00000 231 -2.0898 1.00000 232 -2.0866 1.00000 233 -2.0805 1.00000 234 -2.0793 1.00000 235 -2.0745 1.00000 236 -2.0579 1.00000 237 -2.0462 1.00000 238 -2.0395 1.00000 239 -1.9719 1.00000 240 -1.9672 1.00000 241 -1.9599 1.00000 242 -1.9554 1.00000 243 -1.9457 1.00000 244 -1.9433 1.00000 245 -1.9318 1.00000 246 -1.9056 1.00000 247 -1.8499 1.00000 248 -1.8237 1.00000 249 -1.8182 1.00000 250 -1.8156 1.00000 251 -1.8083 1.00000 252 -1.7956 1.00000 253 -1.7891 1.00000 254 -1.7868 1.00000 255 -1.7736 1.00000 256 -1.7614 1.00000 257 -1.7479 1.00000 258 -1.7235 1.00000 259 -1.7189 1.00000 260 -1.7159 1.00000 261 -1.6815 1.00000 262 -1.4957 1.00000 263 -1.4741 1.00000 264 -1.4157 1.00000 265 -1.3804 1.00000 266 -1.3684 1.00000 267 -1.3596 1.00000 268 -1.3201 1.00000 269 -1.3159 1.00000 270 -1.3112 1.00000 271 -1.3077 1.00000 272 -1.2998 1.00000 273 -1.2880 1.00000 274 -1.2102 1.00000 275 -1.2008 1.00000 276 -1.1914 1.00000 277 -1.1116 1.00000 278 -1.1026 1.00000 279 -1.1005 1.00000 280 -1.0976 1.00000 281 -1.0946 1.00000 282 -1.0919 1.00000 283 -1.0818 1.00000 284 -1.0646 1.00000 285 -1.0389 1.00000 286 -0.9767 1.00000 287 -0.9660 1.00000 288 -0.9477 1.00000 289 -0.9439 1.00000 290 -0.9424 1.00000 291 -0.9372 1.00000 292 -0.9330 1.00000 293 -0.9279 1.00000 294 -0.9244 1.00000 295 -0.9198 1.00000 296 -0.9103 1.00000 297 -0.9025 1.00000 298 -0.8975 1.00000 299 -0.8925 1.00000 300 -0.8873 1.00000 301 -0.8354 1.00000 302 -0.8125 1.00000 303 -0.7819 1.00000 304 -0.7288 1.00000 305 -0.6479 1.00000 306 -0.6426 1.00000 307 -0.6387 1.00000 308 -0.6341 1.00000 309 -0.6269 1.00000 310 -0.6208 1.00000 311 -0.5319 1.00000 312 -0.5282 1.00000 313 -0.5237 1.00000 314 -0.4567 1.00000 315 -0.4523 1.00000 316 -0.4503 1.00000 317 -0.4487 1.00000 318 -0.4396 1.00000 319 -0.4314 1.00000 320 -0.4197 1.00000 321 -0.4145 1.00000 322 -0.4067 1.00000 323 -0.3637 1.00000 324 -0.3508 1.00000 325 -0.3493 1.00000 326 -0.3458 1.00000 327 -0.3433 1.00000 328 -0.3422 1.00000 329 -0.3065 1.00000 330 -0.3010 1.00000 331 -0.2983 1.00000 332 -0.2935 1.00001 333 -0.2896 1.00001 334 -0.2884 1.00001 335 -0.2826 1.00003 336 -0.2812 1.00003 337 -0.2753 1.00007 338 -0.2712 1.00010 339 -0.2643 1.00022 340 -0.2532 1.00066 341 -0.2486 1.00101 342 -0.2293 1.00488 343 -0.1898 1.03334 344 -0.0112 -0.00371 345 -0.0068 -0.00263 346 -0.0023 -0.00182 347 0.0006 -0.00141 348 0.0057 -0.00089 349 0.0103 -0.00058 350 0.0416 -0.00002 351 0.0467 -0.00001 352 0.0509 -0.00001 353 0.3283 -0.00000 354 0.3328 -0.00000 355 0.3390 -0.00000 356 0.3441 -0.00000 357 0.3458 -0.00000 358 0.3494 -0.00000 359 0.4117 -0.00000 360 0.5619 -0.00000 361 0.5676 -0.00000 362 0.5712 -0.00000 363 0.5742 -0.00000 364 0.5772 -0.00000 365 0.5797 -0.00000 366 0.6819 -0.00000 367 0.7173 -0.00000 368 0.7230 -0.00000 369 1.1077 -0.00000 370 1.1216 -0.00000 371 1.2033 -0.00000 372 1.5884 0.00000 373 1.6105 0.00000 374 1.6163 0.00000 375 1.6250 0.00000 376 1.6606 0.00000 377 1.6935 0.00000 378 2.6530 0.00000 379 2.6656 0.00000 380 2.7108 0.00000 381 2.7747 0.00000 382 2.8132 0.00000 383 2.8636 0.00000 384 3.1813 0.00000 385 3.1850 0.00000 386 3.1909 0.00000 387 3.6536 0.00000 388 3.6607 0.00000 389 3.6663 0.00000 390 3.8335 0.00000 391 3.8852 0.00000 392 3.9018 0.00000 393 3.9048 0.00000 394 3.9341 0.00000 395 3.9555 0.00000 396 4.1184 0.00000 397 4.1238 0.00000 398 4.1483 0.00000 399 4.2305 0.00000 400 4.5288 0.00000 401 4.5331 0.00000 402 4.5527 0.00000 403 4.7850 0.00000 404 4.8262 0.00000 405 4.8356 0.00000 406 4.8868 0.00000 407 5.1494 0.00000 408 5.3055 0.00000 409 5.3850 0.00000 410 5.4166 0.00000 411 5.4619 0.00000 412 5.5775 0.00000 413 5.6473 0.00000 414 5.8415 0.00000 415 5.8653 0.00000 416 5.8840 0.00000 417 5.9547 0.00000 418 5.9667 0.00000 419 5.9907 0.00000 420 6.0698 0.00000 421 6.0904 0.00000 422 6.1266 0.00000 423 6.1470 0.00000 424 6.1868 0.00000 425 6.2607 0.00000 426 6.4575 0.00000 427 6.4887 0.00000 428 6.5243 0.00000 429 6.5428 0.00000 430 6.5469 0.00000 431 6.5856 0.00000 432 6.5941 0.00000 433 6.6293 0.00000 434 6.6913 0.00000 435 6.7183 0.00000 436 6.7319 0.00000 437 6.7506 0.00000 438 6.8662 0.00000 439 6.9871 0.00000 440 7.0379 0.00000 441 7.0886 0.00000 442 7.1078 0.00000 443 7.2818 0.00000 444 7.3061 0.00000 445 7.4156 0.00000 446 7.5729 0.00000 447 7.6725 0.00000 448 7.8599 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 -6.656 0.000 0.000 -0.012 -0.000 -6.754 0.000 0.000 0.000 -6.538 -0.001 0.000 -0.011 0.000 -6.639 -0.001 0.000 -0.001 -6.530 0.000 0.000 0.000 -0.001 -6.632 -0.012 0.000 0.000 -6.539 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.656 -0.000 -0.010 0.000 -6.754 0.000 0.000 -0.012 -0.000 -6.836 0.000 0.000 0.000 -6.639 -0.001 0.000 -0.010 0.000 -6.724 -0.001 0.000 -0.001 -6.632 0.000 0.000 0.000 -0.001 -6.717 -0.012 0.000 0.000 -6.640 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.754 -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 -6.656 0.000 0.000 -0.012 -0.000 -6.754 0.000 0.000 0.000 -6.538 -0.001 0.000 -0.011 0.000 -6.639 -0.001 0.000 -0.001 -6.530 0.000 0.000 0.000 -0.001 -6.632 -0.012 0.000 0.000 -6.539 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.656 -0.000 -0.010 0.000 -6.754 0.000 0.000 -0.012 -0.000 -6.836 0.000 0.000 0.000 -6.639 -0.001 0.000 -0.010 0.000 -6.724 -0.001 0.000 -0.001 -6.632 0.000 0.000 0.000 -0.001 -6.717 -0.012 0.000 0.000 -6.640 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.754 -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 3.144 -0.001 0.004 -0.230 -0.002 -2.112 0.001 -0.003 0.050 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000 -0.001 4.048 -0.013 0.003 -0.222 0.001 -2.231 0.006 -0.001 0.054 -0.008 0.002 -0.264 -0.001 -0.001 0.015 0.004 -0.013 4.329 0.009 -0.012 -0.003 0.006 -2.751 -0.006 0.009 0.861 -0.143 0.000 -0.325 -0.000 0.000 -0.230 0.003 0.009 4.015 0.001 0.058 -0.001 -0.005 -2.213 -0.000 0.005 -0.001 0.000 -0.000 -0.264 -0.000 -0.002 -0.222 -0.012 0.001 3.147 0.001 0.045 0.009 -0.000 -2.116 -0.005 0.000 -0.050 0.001 0.000 0.003 -2.112 0.001 -0.003 0.058 0.001 2.710 -0.001 0.001 0.071 -0.001 -0.001 0.000 -0.000 0.000 0.051 0.000 0.001 -2.231 0.006 -0.001 0.045 -0.001 2.246 -0.000 -0.001 0.073 0.006 -0.001 0.250 0.002 0.000 -0.017 -0.003 0.006 -2.751 -0.005 0.009 0.001 -0.000 2.946 0.003 -0.006 -0.749 0.099 -0.000 0.379 0.000 0.000 0.050 -0.001 -0.006 -2.213 -0.000 0.071 -0.001 0.003 2.240 -0.001 -0.003 0.001 -0.000 -0.000 0.251 0.000 0.001 0.054 0.009 -0.000 -2.116 -0.001 0.073 -0.006 -0.001 2.716 0.004 -0.000 0.049 -0.000 -0.001 -0.003 0.001 -0.008 0.861 0.005 -0.005 -0.001 0.006 -0.749 -0.003 0.004 2.316 -0.469 0.002 0.188 -0.001 -0.000 -0.000 0.002 -0.143 -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 -0.000 0.250 -0.000 -0.000 0.049 0.002 -0.000 0.279 0.000 -0.000 -0.014 -0.000 -0.001 -0.325 -0.000 0.001 0.000 0.002 0.379 -0.000 -0.000 0.188 -0.068 0.000 0.154 -0.000 -0.000 -0.051 -0.001 -0.000 -0.264 0.000 0.051 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) -37.70969 E6 (eV) : -19.9400 E8 (eV) : -17.7697 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388939.13908388239.39098************ -473.26860 -156.80609 47.02811 Hartree399232.90437398681.00158************ -304.29310 -147.64840 58.70702 E(xc) -2990.31590 -2990.74535 -3009.25230 -0.71043 -0.12135 -0.01726 Local ************************806214.67722 755.36575 297.84096 -113.24170 n-local 306.87428 305.51585 241.98662 -0.31135 1.32130 0.13321 augment 3335.88734 3336.17750 3451.16177 0.92625 -0.33112 0.09192 Kinetic 9855.98084 9849.66372 10173.41619 24.94361 2.16024 7.66492 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.68238 -39.61356 -26.71069 0.02164 0.01753 -0.01571 ------------------------------------------------------------------------------------- Total -70.12673 -68.48748 3.24106 2.67376 -3.56693 0.35051 in kB -36.32964 -35.48042 1.67906 1.38516 -1.84787 0.18159 external pressure = -23.38 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.684E+00 0.245E+00 0.287E+04 0.669E+00 -.213E+00 -.287E+04 0.153E-01 -.362E-01 -.101E+01 0.233E-02 0.776E-03 0.553E-01 0.356E+00 -.100E+01 0.287E+04 -.346E+00 0.998E+00 -.287E+04 -.116E-01 0.411E-02 -.993E+00 0.235E-02 0.105E-02 0.548E-01 0.709E-01 -.643E+00 0.287E+04 -.491E-01 0.656E+00 -.287E+04 -.231E-01 -.149E-01 -.103E+01 0.277E-03 -.458E-03 0.541E-01 0.998E+00 -.198E+01 0.287E+04 -.990E+00 0.198E+01 -.287E+04 -.630E-02 -.517E-02 -.103E+01 -.188E-02 0.116E-02 0.547E-01 0.642E+00 0.176E+01 0.287E+04 -.652E+00 -.174E+01 -.287E+04 0.152E-01 -.238E-01 -.103E+01 -.119E-03 0.312E-03 0.551E-01 0.345E+00 0.102E+01 0.287E+04 -.336E+00 -.101E+01 -.286E+04 -.600E-02 -.135E-01 -.109E+01 -.210E-02 -.609E-03 0.554E-01 -.817E+00 0.235E+01 0.287E+04 0.819E+00 -.232E+01 -.287E+04 -.299E-02 -.347E-01 -.106E+01 0.156E-03 -.213E-02 0.549E-01 0.136E+01 0.405E+00 0.287E+04 -.135E+01 -.411E+00 -.287E+04 -.764E-02 0.769E-02 -.106E+01 0.863E-04 0.540E-03 0.551E-01 -.228E+00 -.204E+01 0.287E+04 0.227E+00 0.204E+01 -.286E+04 0.831E-02 -.403E-02 -.102E+01 -.260E-02 0.130E-02 0.558E-01 -.118E-01 -.923E+00 0.287E+04 -.131E-01 0.943E+00 -.287E+04 0.291E-01 -.245E-01 -.101E+01 -.638E-03 0.214E-02 0.550E-01 -.130E+01 -.100E+01 0.287E+04 0.128E+01 0.995E+00 -.287E+04 0.223E-01 0.460E-02 -.990E+00 0.214E-02 0.101E-02 0.562E-01 0.478E+00 -.145E+01 0.288E+04 -.478E+00 0.147E+01 -.288E+04 0.412E-02 -.251E-01 -.103E+01 -.197E-02 0.896E-03 0.537E-01 -.134E+01 0.106E+01 0.287E+04 0.134E+01 -.107E+01 -.287E+04 0.576E-03 0.135E-01 -.106E+01 -.106E-03 -.225E-02 0.556E-01 -.640E+00 0.155E+01 0.287E+04 0.649E+00 -.153E+01 -.287E+04 -.104E-01 -.193E-01 -.104E+01 0.323E-03 -.245E-02 0.541E-01 -.406E+00 0.890E+00 0.287E+04 0.406E+00 -.899E+00 -.287E+04 -.119E-02 0.929E-02 -.988E+00 0.211E-02 -.107E-02 0.557E-01 0.922E+00 0.969E+00 0.288E+04 -.927E+00 -.955E+00 -.287E+04 0.658E-02 -.125E-01 -.103E+01 -.364E-03 -.216E-03 0.543E-01 0.274E+00 -.209E+01 0.106E+04 -.282E+00 0.211E+01 -.106E+04 0.982E-02 -.173E-01 -.372E+00 0.106E-02 0.170E-02 0.182E+00 -.220E+01 0.563E+00 0.107E+04 0.221E+01 -.532E+00 -.107E+04 -.212E-02 -.337E-01 -.428E+00 0.123E-02 0.125E-03 0.183E+00 -.268E+01 -.291E+01 0.107E+04 0.269E+01 0.294E+01 -.107E+04 -.679E-02 -.299E-01 -.377E+00 0.238E-02 0.745E-03 0.183E+00 0.383E+01 0.849E+00 0.107E+04 -.382E+01 -.814E+00 -.107E+04 -.393E-02 -.379E-01 -.327E+00 -.161E-02 0.391E-03 0.182E+00 -.197E+00 0.125E+01 0.106E+04 0.197E+00 -.126E+01 -.106E+04 0.189E-03 0.112E-01 -.386E+00 0.232E-02 0.404E-03 0.183E+00 0.328E+01 0.428E+01 0.106E+04 -.322E+01 -.427E+01 -.106E+04 -.658E-01 -.695E-02 -.426E+00 0.586E-04 -.142E-02 0.184E+00 0.473E+00 -.202E+01 0.106E+04 -.448E+00 0.203E+01 -.106E+04 -.306E-01 -.157E-01 -.360E+00 0.828E-03 0.148E-02 0.184E+00 0.104E+01 0.249E+01 0.106E+04 -.970E+00 -.247E+01 -.106E+04 -.699E-01 -.601E-02 -.444E+00 -.126E-03 0.152E-03 0.184E+00 -.347E+01 0.588E+00 0.108E+04 0.345E+01 -.546E+00 -.108E+04 0.152E-01 -.425E-01 -.386E+00 0.138E-02 -.155E-02 0.182E+00 -.443E+00 -.576E+01 0.107E+04 0.443E+00 0.575E+01 -.107E+04 0.313E-02 0.525E-02 -.346E+00 -.768E-03 0.156E-02 0.183E+00 0.178E+01 0.802E+00 0.108E+04 -.178E+01 -.803E+00 -.108E+04 0.320E-02 0.497E-02 -.327E+00 -.986E-03 -.113E-02 0.181E+00 0.269E+01 -.511E+01 0.107E+04 -.270E+01 0.510E+01 -.107E+04 0.112E-01 0.109E-01 -.353E+00 -.266E-02 0.263E-02 0.182E+00 -.299E+01 0.386E+01 0.106E+04 0.296E+01 -.386E+01 -.106E+04 0.183E-01 0.935E-02 -.400E+00 -.497E-03 -.192E-02 0.182E+00 -.224E+00 0.595E+00 0.106E+04 0.201E+00 -.613E+00 -.106E+04 0.283E-01 0.182E-01 -.421E+00 -.891E-03 -.385E-03 0.182E+00 -.825E+00 0.556E+01 0.106E+04 0.785E+00 -.556E+01 -.106E+04 0.442E-01 0.120E-01 -.412E+00 0.551E-03 -.341E-02 0.182E+00 0.302E-01 -.289E+01 0.105E+04 -.281E-01 0.280E+01 -.105E+04 0.912E-03 0.898E-01 -.501E+00 -.224E-02 0.717E-03 0.184E+00 0.971E+01 0.175E+02 -.747E+03 -.967E+01 -.175E+02 0.747E+03 -.338E-01 0.327E-02 0.274E+00 -.135E-02 -.340E-02 0.183E+00 0.151E+02 -.559E+01 -.735E+03 -.151E+02 0.558E+01 0.734E+03 0.170E-01 0.117E-01 0.379E+00 -.191E-02 0.716E-03 0.184E+00 0.985E+01 0.952E+01 -.769E+03 -.988E+01 -.951E+01 0.769E+03 0.242E-01 -.152E-02 0.373E+00 -.757E-03 -.193E-02 0.184E+00 0.212E+01 -.388E+01 -.766E+03 -.215E+01 0.386E+01 0.766E+03 0.323E-01 0.313E-01 0.413E+00 0.285E-03 -.197E-03 0.182E+00 0.238E+01 0.142E+02 -.780E+03 -.236E+01 -.142E+02 0.780E+03 -.109E-01 0.199E-01 0.376E+00 0.347E-03 -.113E-02 0.181E+00 -.421E+01 -.576E+01 -.783E+03 0.421E+01 0.576E+01 0.782E+03 0.527E-02 0.701E-02 0.403E+00 0.142E-02 0.191E-02 0.181E+00 0.277E+01 0.625E+01 -.783E+03 -.277E+01 -.627E+01 0.783E+03 0.289E-02 0.231E-01 0.386E+00 -.183E-03 0.687E-03 0.183E+00 0.682E+01 -.615E+01 -.775E+03 -.680E+01 0.621E+01 0.774E+03 -.162E-01 -.641E-01 0.406E+00 -.184E-03 0.204E-02 0.181E+00 -.163E+02 -.774E+01 -.745E+03 0.164E+02 0.772E+01 0.745E+03 -.424E-02 0.133E-01 0.369E+00 0.190E-02 -.264E-03 0.182E+00 -.842E+01 0.149E+02 -.742E+03 0.849E+01 -.149E+02 0.741E+03 -.935E-01 0.170E-01 0.413E+00 0.750E-03 -.304E-02 0.183E+00 -.144E+01 -.878E+01 -.718E+03 0.144E+01 0.879E+01 0.718E+03 -.896E-02 -.160E-01 0.276E+00 -.275E-03 0.829E-03 0.184E+00 -.101E+02 0.589E+01 -.771E+03 0.101E+02 -.598E+01 0.770E+03 -.159E-01 0.999E-01 0.433E+00 0.137E-02 -.152E-02 0.183E+00 -.642E+01 -.162E+02 -.755E+03 0.642E+01 0.163E+02 0.755E+03 0.776E-02 -.986E-01 0.473E+00 -.192E-03 0.305E-02 0.184E+00 -.163E+01 -.143E+01 -.788E+03 0.161E+01 0.143E+01 0.787E+03 0.161E-01 -.117E-02 0.367E+00 0.543E-04 0.546E-03 0.184E+00 0.401E+01 -.191E+02 -.772E+03 -.402E+01 0.191E+02 0.772E+03 0.847E-02 0.618E-01 0.253E+00 -.103E-02 0.278E-02 0.184E+00 -.341E+01 0.656E+01 -.784E+03 0.342E+01 -.655E+01 0.784E+03 -.188E-01 0.151E-02 0.377E+00 -.209E-03 -.102E-02 0.182E+00 0.159E+02 0.589E+02 -.242E+04 -.161E+02 -.596E+02 0.242E+04 0.117E+00 0.647E+00 0.181E+01 -.112E-02 -.165E-02 0.602E-01 0.262E+02 0.599E+02 -.261E+04 -.262E+02 -.601E+02 0.260E+04 0.435E-02 0.196E+00 0.948E+00 -.768E-03 -.905E-03 0.560E-01 0.684E+02 0.554E+02 -.251E+04 -.689E+02 -.562E+02 0.250E+04 0.521E+00 0.813E+00 0.223E+01 -.963E-03 -.134E-02 0.596E-01 -.116E+02 0.680E+02 -.258E+04 0.116E+02 -.681E+02 0.258E+04 -.263E-01 0.608E-01 0.869E+00 0.772E-03 -.167E-02 0.561E-01 0.220E+02 -.826E+02 -.246E+04 -.216E+02 0.835E+02 0.246E+04 -.346E+00 -.818E+00 0.211E+01 -.965E-03 0.184E-02 0.601E-01 0.107E+02 -.234E+02 -.263E+04 -.108E+02 0.235E+02 0.262E+04 0.620E-01 -.676E-01 0.857E+00 0.106E-02 0.129E-02 0.559E-01 0.509E+02 -.283E+02 -.257E+04 -.513E+02 0.286E+02 0.257E+04 0.368E+00 -.233E+00 0.117E+01 0.872E-03 0.577E-03 0.595E-01 0.836E+01 0.764E+01 -.264E+04 -.838E+01 -.761E+01 0.264E+04 0.175E-01 -.201E-01 0.948E+00 0.938E-03 0.175E-02 0.560E-01 0.120E+02 0.184E+02 -.264E+04 -.120E+02 -.185E+02 0.264E+04 0.506E-01 0.118E+00 0.943E+00 -.866E-03 -.645E-03 0.560E-01 -.127E+01 0.120E+02 -.262E+04 0.117E+01 -.120E+02 0.262E+04 0.908E-01 0.188E-01 0.967E+00 0.985E-03 -.243E-02 0.566E-01 -.272E+02 0.199E+02 -.263E+04 0.272E+02 -.200E+02 0.263E+04 0.128E-01 0.506E-01 0.916E+00 0.862E-03 -.162E-02 0.560E-01 -.809E+02 0.233E+02 -.252E+04 0.812E+02 -.235E+02 0.252E+04 -.253E+00 0.181E+00 0.802E+00 0.109E-02 -.280E-02 0.578E-01 -.122E+02 -.220E+02 -.263E+04 0.123E+02 0.221E+02 0.263E+04 -.417E-01 -.483E-01 0.919E+00 -.890E-03 0.293E-02 0.568E-01 -.432E+02 -.863E+02 -.246E+04 0.436E+02 0.866E+02 0.246E+04 -.316E+00 -.186E+00 0.174E+00 -.109E-02 0.187E-02 0.616E-01 -.647E+01 -.501E+02 -.262E+04 0.652E+01 0.502E+02 0.262E+04 -.512E-01 -.125E+00 0.894E+00 -.110E-02 0.238E-02 0.567E-01 -.355E+02 -.297E+02 -.261E+04 0.355E+02 0.298E+02 0.261E+04 -.381E-01 -.410E-01 0.917E+00 0.123E-02 0.409E-03 0.569E-01 -.358E+02 0.614E+02 -.266E+03 0.369E+02 -.634E+02 0.266E+03 -.199E+01 0.455E+01 -.248E+00 -.619E-04 0.943E-04 -.481E-02 -.436E+02 -.598E+02 -.256E+03 0.476E+02 0.653E+02 0.250E+03 -.324E+01 -.479E+01 0.565E+01 -.118E-03 0.643E-04 -.400E-02 -.362E+02 0.301E+02 -.314E+03 0.434E+02 -.335E+02 0.317E+03 -.703E+01 0.339E+01 -.266E+01 -.529E-03 0.285E-03 -.509E-02 0.186E+02 -.932E+02 -.329E+03 -.188E+02 0.101E+03 0.332E+03 0.115E+00 -.794E+01 -.254E+01 -.127E-04 -.402E-03 -.509E-02 -.331E+02 -.966E+02 -.172E+04 0.765E+01 0.992E+02 0.174E+04 0.253E+02 -.463E+01 -.215E+02 -.675E-03 -.313E-03 -.286E-01 0.166E+03 -.304E+01 -.182E+04 -.199E+03 -.197E+02 0.180E+04 0.327E+02 0.228E+02 0.203E+02 0.292E-03 0.691E-03 -.297E-01 -.214E+03 0.240E+03 -.161E+04 0.239E+03 -.267E+03 0.159E+04 -.273E+02 0.273E+02 0.161E+02 -.735E-03 0.648E-03 -.304E-01 0.247E+03 -.320E+02 -.162E+04 -.291E+03 0.408E+02 0.162E+04 0.454E+02 -.997E+01 0.353E+01 0.411E-03 0.133E-03 -.313E-01 -.127E+03 -.736E+02 -.172E+04 0.131E+03 0.798E+02 0.173E+04 -.377E+01 -.665E+01 -.106E+02 -.191E-03 0.875E-04 -.313E-01 ----------------------------------------------------------------------------------------------- -.602E+02 -.245E+02 -.162E+02 -.341E-12 -.455E-12 -.955E-11 0.602E+02 0.245E+02 0.877E+01 -.151E-02 0.141E-02 0.748E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00190 6.36631 0.01984 0.002873 -0.002741 -0.005668 9.61864 8.76669 0.01561 0.001164 -0.002020 0.005104 8.23258 6.36700 0.01943 -0.001031 -0.002227 -0.016273 6.84453 8.76728 0.02594 0.000356 -0.001862 -0.008163 12.38694 3.96475 0.02098 0.005594 -0.001669 -0.005218 11.00388 1.56245 0.03028 0.001111 -0.001560 0.000859 9.61806 3.96459 0.02254 -0.000397 -0.002738 -0.012974 2.68903 1.56530 0.02149 -0.001144 0.001664 0.002391 15.15982 8.76654 0.03049 0.004143 -0.002371 -0.002708 13.77181 6.36767 0.01649 0.003547 -0.001880 -0.003227 12.38720 8.76597 0.02231 0.003145 -0.001855 0.003907 5.45877 6.36673 0.01605 0.002359 -0.002752 -0.007857 8.23093 1.56230 0.02645 0.001660 0.001087 -0.003140 6.84682 3.96356 0.02010 -0.001136 0.000309 -0.008468 5.45995 1.56328 0.02601 0.001551 -0.001409 -0.005176 4.07331 3.96393 0.01700 0.001485 0.001548 -0.011779 12.38783 7.16145 2.31765 0.003312 -0.002998 -0.005809 11.00399 4.75796 2.31726 0.003268 -0.002461 -0.018981 9.61882 7.16443 2.31389 0.001809 -0.004614 -0.009915 13.77392 4.76051 2.30786 0.002978 -0.001448 -0.002444 11.00381 9.56082 2.32320 0.002436 0.002020 -0.003558 4.07822 2.36207 2.32071 -0.002586 0.002647 -0.014050 8.23527 9.56596 2.31458 -0.005008 -0.000147 -0.009507 12.39371 2.35812 2.32212 -0.003699 0.009417 0.004231 8.23262 4.76035 2.31106 -0.004487 -0.002010 -0.010495 6.84377 7.16163 2.31243 0.002132 -0.002191 -0.004907 5.45907 4.75902 2.30688 0.001621 0.003091 -0.012011 15.16009 7.15939 2.31608 0.001197 0.000452 -0.005299 9.61934 2.35573 2.32103 -0.003921 0.007709 -0.001719 13.77324 9.56085 2.32624 0.004567 -0.000897 -0.003817 6.84590 2.35917 2.32187 0.004669 0.004654 -0.008828 16.54734 9.55580 2.33374 0.000818 0.002158 -0.006544 5.46161 3.15337 4.57455 0.005905 0.001638 -0.006828 4.06925 5.55324 4.55328 -0.000026 0.004982 0.005052 2.68515 3.15298 4.57503 -0.000410 0.002978 0.002123 12.38439 5.55119 4.56899 0.003624 0.001467 -0.009772 6.84606 0.75636 4.58678 0.004370 0.004104 -0.003879 11.00238 7.95750 4.58085 0.002193 0.004044 -0.011973 4.07348 0.75924 4.58237 -0.000432 -0.003039 -0.006528 13.77411 7.96234 4.57649 0.000471 0.000545 -0.003031 9.62303 5.55372 4.56423 -0.001328 -0.005065 -0.014298 8.24113 3.15135 4.56976 -0.017864 0.005267 -0.007563 6.84670 5.55650 4.55364 -0.006245 -0.009626 -0.012881 11.00673 3.14573 4.57806 -0.003467 0.009955 -0.007278 8.23119 7.97295 4.56077 0.001352 0.010855 -0.023911 1.30109 0.75572 4.58649 -0.000759 0.001375 -0.011012 5.45957 7.95300 4.58801 0.002383 0.000548 -0.013199 9.61913 0.75268 4.59018 -0.004980 0.005689 -0.005386 6.84745 3.93990 6.84019 -0.035855 -0.003455 -0.075820 5.45527 1.54366 6.88610 0.009472 0.009764 -0.017646 4.05214 3.94307 6.84451 0.018348 -0.009776 -0.028186 8.23160 1.54814 6.88821 -0.000144 0.000946 -0.028803 5.45625 6.35189 6.84359 -0.004133 0.013477 -0.037864 15.15445 8.75452 6.89194 0.000404 0.002016 -0.013375 13.75504 6.36013 6.84208 -0.002023 0.001095 -0.004324 12.38511 8.75534 6.88681 0.000255 0.010992 -0.014517 2.68018 1.54602 6.88608 0.006052 0.004137 -0.019824 12.37953 3.95026 6.87796 -0.003590 0.004669 -0.016912 10.99977 1.54869 6.89283 -0.003878 0.006776 -0.024878 9.62636 3.94728 6.86892 0.046106 -0.006431 -0.136679 9.61741 8.75884 6.88103 -0.006137 -0.009360 -0.019983 8.24611 6.37568 6.81723 0.017759 0.095687 -0.198545 6.84692 8.75837 6.88520 -0.000030 -0.009281 -0.019785 11.00299 6.35556 6.87833 -0.018836 -0.011175 -0.028848 8.23556 3.88303 9.48971 -0.825737 2.511259 -0.631370 8.16000 5.42756 8.72284 0.785708 0.667402 -0.900964 5.54619 4.86442 9.56356 0.193396 -0.032599 0.117003 4.71347 6.16654 9.54433 -0.115427 0.164265 0.113807 7.76706 4.87237 9.40803 -0.119504 -2.110572 0.316672 4.70324 5.24308 9.23981 -0.085983 0.023530 -0.039110 8.62947 3.33736 10.86028 -1.567739 0.185676 2.160284 6.33328 4.60030 11.45384 1.398296 -1.150315 0.569644 7.78807 4.36087 11.62725 0.294046 -0.389349 -0.697570 ----------------------------------------------------------------------------------- total drift: -0.000380 -0.000037 0.008208 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9327834410 eV energy without entropy= -453.9308571095 energy(sigma->0) = -453.93214133 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.792 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.204 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.198 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.198 7.834 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.198 7.838 42 0.366 0.273 7.198 7.837 43 0.366 0.275 7.198 7.839 44 0.366 0.274 7.198 7.837 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.216 7.800 50 0.374 0.213 7.205 7.793 51 0.366 0.212 7.210 7.788 52 0.375 0.214 7.203 7.792 53 0.365 0.216 7.209 7.790 54 0.374 0.213 7.205 7.793 55 0.376 0.215 7.208 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.201 7.791 60 0.376 0.216 7.212 7.803 61 0.376 0.216 7.201 7.793 62 0.384 0.226 7.222 7.833 63 0.375 0.214 7.204 7.792 64 0.375 0.215 7.203 7.793 65 1.028 0.624 0.314 1.966 66 1.206 0.735 0.368 2.309 67 1.160 0.650 0.353 2.164 68 1.182 0.634 0.355 2.171 69 0.150 0.638 0.000 0.787 70 0.148 0.639 0.000 0.787 71 0.155 0.619 0.000 0.775 72 0.156 0.619 0.000 0.775 73 0.530 0.671 0.092 1.293 -------------------------------------------------- tot 29.40 21.44 462.35 513.19 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 -0.01 -0.01 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): 5587.000 User time (sec): 4390.038 System time (sec): 1196.962 Elapsed time (sec): 5592.996 Maximum memory used (kb): 209748. Average memory used (kb): N/A Minor page faults: 557968 Major page faults: 9 Voluntary context switches: 3146