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 2024.09.27 23:34:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 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 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 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 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 4 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 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 39 2.77 23 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 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 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 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 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 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 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 2.76 48 2.76 28 2.77 47 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- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.78 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 2.80 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 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 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 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.328 0.158- 46 2.76 42 2.76 24 2.76 29 2.76 35 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.78 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 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.78 66 2.78 53 2.78 51 2.80 43 2.80 62 2.80 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 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 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 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 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 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.77 58 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.18 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.564 0.379 0.333- 71 1.07 66 1.98 73 2.02 66 0.458 0.563 0.302- 69 0.96 65 1.98 62 2.18 49 2.78 67 0.246 0.508 0.330- 70 0.97 68 1.53 68 0.104 0.643 0.329- 70 0.97 67 1.53 69 0.426 0.532 0.328- 66 0.96 70 0.152 0.548 0.318- 68 0.97 67 0.97 71 0.605 0.344 0.366- 65 1.07 72 0.332 0.474 0.395- 73 0.469 0.467 0.393- 65 2.02 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660791080 0.663038310 0.000691510 0.411028920 0.913058550 0.000543850 0.410965180 0.663125980 0.000693400 0.160785720 0.913100450 0.000921850 0.910770970 0.412919980 0.000728370 0.911127200 0.162728560 0.001053810 0.661033520 0.412916030 0.000794280 0.160993590 0.163025300 0.000717210 0.910837960 0.913033650 0.001078930 0.910561660 0.663190030 0.000577590 0.660766650 0.912985670 0.000783560 0.160809130 0.663088930 0.000574550 0.661019720 0.162725180 0.000920030 0.411136260 0.412811600 0.000712190 0.411048530 0.162809720 0.000885550 0.160956780 0.412847800 0.000576590 0.744381290 0.745847840 0.079776290 0.744708210 0.495517930 0.079786100 0.494441200 0.746183320 0.079666710 0.994428670 0.495786800 0.079431160 0.494580590 0.995748840 0.079975140 0.244784400 0.245919820 0.079837770 0.244618710 0.996288230 0.079668930 0.995054420 0.245510990 0.079922310 0.494638940 0.495775130 0.079588710 0.244320700 0.745867530 0.079642550 0.244539750 0.495627980 0.079415660 0.994568060 0.745620770 0.079754790 0.744967460 0.245297630 0.079909370 0.744404100 0.995737200 0.080084230 0.494606240 0.245669110 0.079922750 0.994912400 0.995143620 0.080368080 0.328392320 0.328346200 0.157419200 0.077849770 0.578301990 0.156736660 0.077912390 0.328303710 0.157421570 0.827925790 0.578097730 0.157262010 0.578112590 0.078739210 0.157880320 0.577983540 0.828695750 0.157681650 0.327858160 0.079003260 0.157712850 0.827734560 0.829212970 0.157540320 0.578651680 0.578376460 0.157175210 0.579223100 0.328162980 0.157327000 0.328143550 0.578645070 0.156835200 0.828829250 0.327619230 0.157621800 0.327303790 0.830151590 0.157062160 0.077974990 0.078598050 0.157874530 0.078365960 0.828058440 0.158031520 0.828415480 0.078314420 0.158018160 0.412699110 0.410076040 0.235555620 0.411663450 0.160734590 0.236997940 0.160261010 0.410276060 0.235479960 0.661818560 0.161156610 0.237136680 0.161434200 0.661084130 0.235814090 0.910954030 0.911698520 0.237240880 0.909409860 0.662272830 0.235493950 0.661131880 0.911788950 0.237042700 0.161223750 0.160894410 0.237000670 0.910820210 0.411318610 0.236734450 0.911427340 0.161246020 0.237263260 0.662386030 0.411095310 0.236682290 0.411333170 0.912078350 0.236835990 0.411965080 0.663170190 0.235186220 0.161510090 0.912055770 0.236997650 0.661458650 0.661837560 0.236757770 0.563669500 0.379148780 0.332595690 0.457855630 0.562899940 0.302308500 0.245563320 0.507588470 0.329560290 0.104187150 0.642886470 0.328977950 0.425899180 0.531854740 0.328153980 0.151601430 0.548409830 0.317623480 0.605193260 0.344171150 0.366323260 0.332291600 0.474175190 0.394520910 0.469141730 0.466825360 0.392893200 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66079108 0.66303831 0.00069151 0.41102892 0.91305855 0.00054385 0.41096518 0.66312598 0.00069340 0.16078572 0.91310045 0.00092185 0.91077097 0.41291998 0.00072837 0.91112720 0.16272856 0.00105381 0.66103352 0.41291603 0.00079428 0.16099359 0.16302530 0.00071721 0.91083796 0.91303365 0.00107893 0.91056166 0.66319003 0.00057759 0.66076665 0.91298567 0.00078356 0.16080913 0.66308893 0.00057455 0.66101972 0.16272518 0.00092003 0.41113626 0.41281160 0.00071219 0.41104853 0.16280972 0.00088555 0.16095678 0.41284780 0.00057659 0.74438129 0.74584784 0.07977629 0.74470821 0.49551793 0.07978610 0.49444120 0.74618332 0.07966671 0.99442867 0.49578680 0.07943116 0.49458059 0.99574884 0.07997514 0.24478440 0.24591982 0.07983777 0.24461871 0.99628823 0.07966893 0.99505442 0.24551099 0.07992231 0.49463894 0.49577513 0.07958871 0.24432070 0.74586753 0.07964255 0.24453975 0.49562798 0.07941566 0.99456806 0.74562077 0.07975479 0.74496746 0.24529763 0.07990937 0.74440410 0.99573720 0.08008423 0.49460624 0.24566911 0.07992275 0.99491240 0.99514362 0.08036808 0.32839232 0.32834620 0.15741920 0.07784977 0.57830199 0.15673666 0.07791239 0.32830371 0.15742157 0.82792579 0.57809773 0.15726201 0.57811259 0.07873921 0.15788032 0.57798354 0.82869575 0.15768165 0.32785816 0.07900326 0.15771285 0.82773456 0.82921297 0.15754032 0.57865168 0.57837646 0.15717521 0.57922310 0.32816298 0.15732700 0.32814355 0.57864507 0.15683520 0.82882925 0.32761923 0.15762180 0.32730379 0.83015159 0.15706216 0.07797499 0.07859805 0.15787453 0.07836596 0.82805844 0.15803152 0.82841548 0.07831442 0.15801816 0.41269911 0.41007604 0.23555562 0.41166345 0.16073459 0.23699794 0.16026101 0.41027606 0.23547996 0.66181856 0.16115661 0.23713668 0.16143420 0.66108413 0.23581409 0.91095403 0.91169852 0.23724088 0.90940986 0.66227283 0.23549395 0.66113188 0.91178895 0.23704270 0.16122375 0.16089441 0.23700067 0.91082021 0.41131861 0.23673445 0.91142734 0.16124602 0.23726326 0.66238603 0.41109531 0.23668229 0.41133317 0.91207835 0.23683599 0.41196508 0.66317019 0.23518622 0.16151009 0.91205577 0.23699765 0.66145865 0.66183756 0.23675777 0.56366950 0.37914878 0.33259569 0.45785563 0.56289994 0.30230850 0.24556332 0.50758847 0.32956029 0.10418715 0.64288647 0.32897795 0.42589918 0.53185474 0.32815398 0.15160143 0.54840983 0.31762348 0.60519326 0.34417115 0.36632326 0.33229160 0.47417519 0.39452091 0.46914173 0.46682536 0.39289320 position of ions in cartesian coordinates (Angst): 11.00164302 6.36618642 0.02009003 9.61852967 8.76676483 0.01580015 8.23233452 6.36702818 0.02014494 6.84434088 8.76716713 0.02678197 12.38662656 3.96466619 0.02116091 11.00365265 1.56244418 0.03061572 9.61779080 3.96462826 0.02307575 2.68864211 1.56529334 0.02083668 15.15972394 8.76652575 0.03134552 13.77166524 6.36764316 0.01678038 12.38694263 8.76606507 0.02276431 5.45867429 6.36667244 0.01669206 8.23071756 1.56241173 0.02672909 6.84662624 3.96362557 0.02069084 5.45978089 1.56322344 0.02572736 4.07311231 3.96397315 0.01675133 12.38744964 7.16128512 2.31769366 11.00338306 4.75773340 2.31797866 9.61824885 7.16450625 2.31451010 13.77349902 4.76031497 2.30766680 11.00324801 9.56071865 2.32347073 4.07714390 2.36120808 2.31947980 8.23493599 9.56589763 2.31457459 12.39304544 2.35728269 2.32193589 8.23231612 4.76020292 2.31224401 6.84343758 7.16147418 2.31380819 5.45867596 4.75879005 2.30721649 15.15998632 7.15910490 2.31706903 9.61917384 2.35523410 2.32155995 13.77295148 9.56060689 2.32664006 6.84550359 2.35880088 2.32194868 16.54702120 9.55490761 2.33488659 5.46102290 3.15262796 4.57340748 4.06890017 5.55258756 4.55357805 2.68374169 3.15222000 4.57347634 12.38378487 5.55062635 4.56884073 6.84596265 0.75601738 4.58680413 11.00187778 7.95675234 4.58103229 4.07288083 0.75855267 4.58193872 13.77370927 7.96171845 4.57692631 9.62165314 5.55330259 4.56631899 8.24094273 3.15086877 4.57072885 6.84578385 5.55588166 4.55644087 11.00528663 3.14564794 4.57929350 8.23068711 7.97073064 4.56303461 1.30020512 0.75466203 4.58663592 5.45913528 7.95063319 4.59119686 9.61869068 0.75193875 4.59080872 6.84878896 3.93735999 6.84345896 5.45509507 1.54329900 6.88536184 4.05114207 3.93928049 6.84126086 8.23087893 1.54735104 6.88939257 5.45449087 6.34742328 6.85096814 15.15360957 8.75370645 6.89241983 13.75381090 6.35883663 6.84166730 12.38435794 8.75457472 6.88666222 2.67938139 1.54483352 6.88544115 12.37829537 3.94929057 6.87770682 10.99876189 1.54820952 6.89307002 9.62269288 3.94714655 6.87619144 9.61646917 8.75735340 6.88065680 8.24366538 6.36745267 6.83272700 6.84658077 8.75713660 6.88535341 11.00238801 6.35465737 6.87838432 8.35113872 3.64041078 9.66270708 8.19660625 5.40470422 8.78279115 5.53632655 4.87362913 9.57452138 4.71892082 6.17269779 9.55760300 7.67021083 5.10662260 9.53366469 4.72087170 5.26557690 9.22772826 8.61761174 3.30457180 10.64257434 6.31264940 4.55281031 11.46178409 7.78914955 4.48224065 11.41449519 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4223933E+04 (-0.2538301E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.732196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848953 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -404195.56913888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47525201 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00264762 eigenvalues EBANDS = 2476.40929901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.93289086 eV energy without entropy = 4223.93553848 energy(sigma->0) = 4223.93377340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4326914E+04 (-0.3923852E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.732196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848953 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -404195.56913888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47525201 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00080805 eigenvalues EBANDS = -1850.50836082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.98131329 eV energy without entropy = -102.98212135 energy(sigma->0) = -102.98158264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3229456E+03 (-0.3020684E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.732196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848953 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -404195.56913888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47525201 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00882986 eigenvalues EBANDS = -2173.46194673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.92687741 eV energy without entropy = -425.93570726 energy(sigma->0) = -425.92982069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8660739E+01 (-0.8550575E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.732196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848953 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -404195.56913888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47525201 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01038095 eigenvalues EBANDS = -2182.12423710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.58761667 eV energy without entropy = -434.59799763 energy(sigma->0) = -434.59107699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.2863297E+00 (-0.2855860E+00) number of electron 674.0000010 magnetization 69.8656800 augmentation part 188.2906009 magnetization 53.6755145 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.732196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97431E+01 rms(broyden)= 0.97427E+01 rms(prec ) = 0.98214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848953 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -404195.56913888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47525201 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01040424 eigenvalues EBANDS = -2182.41059010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87394640 eV energy without entropy = -434.88435063 energy(sigma->0) = -434.87741448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.4705372E+02 (-0.1101244E+02) number of electron 674.0000010 magnetization 67.6201213 augmentation part 199.7987098 magnetization 49.9411462 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.844469 electrons x Angstroem Tr[quadrupol] -14360.020264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020862 eV added-field ion interaction 7.187837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75537E+01 rms(broyden)= 0.75530E+01 rms(prec ) = 0.82115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 0.7907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.81928915 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403363.19218952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30458710 PAW double counting = 51875.11956520 -50166.95446355 entropy T*S EENTRO = -0.00550798 eigenvalues EBANDS = -2890.02121885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.82022533 eV energy without entropy = -387.81471735 energy(sigma->0) = -387.81838934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11246 total energy-change (2. order) :-0.4041600E+03 (-0.3995854E+02) number of electron 674.0000009 magnetization 66.3082998 augmentation part 181.9352291 magnetization 46.9237625 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.546704 electrons x Angstroem Tr[quadrupol] -14378.083870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.253844 eV added-field ion interaction -114.321841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15013E+02 rms(broyden)= 0.15013E+02 rms(prec ) = 0.20274E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5283 0.9262 0.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1238.07663005 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -404140.77900765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.68699697 PAW double counting = 55062.44477970 -53380.93517813 entropy T*S EENTRO = -0.01292222 eigenvalues EBANDS = -2356.57127454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.98026271 eV energy without entropy = -791.96734049 energy(sigma->0) = -791.97595531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.3086431E+03 (-0.9825781E+01) number of electron 674.0000010 magnetization 63.0215454 augmentation part 195.0670747 magnetization 52.7366735 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.146405 electrons x Angstroem Tr[quadrupol] -14377.246588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038448 eV added-field ion interaction 30.280379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85704E+01 rms(broyden)= 0.85700E+01 rms(prec ) = 0.96473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5938 1.3022 0.3336 0.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.89424523 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403987.94421071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.69307951 PAW double counting = 56740.16030826 -55080.30895955 entropy T*S EENTRO = 0.01314626 eigenvalues EBANDS = -2323.95449135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -483.33716925 eV energy without entropy = -483.35031550 energy(sigma->0) = -483.34155133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.6019969E+02 (-0.7243344E+01) number of electron 674.0000010 magnetization 59.9514700 augmentation part 200.1606685 magnetization 51.2559588 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.738138 electrons x Angstroem Tr[quadrupol] -14354.056332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015939 eV added-field ion interaction -23.901325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61295E+01 rms(broyden)= 0.61294E+01 rms(prec ) = 0.83878E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 1.7403 0.6435 0.3279 0.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.73505015 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403265.06434847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.09419764 PAW double counting = 59770.59432558 -58145.20548248 entropy T*S EENTRO = -0.00254213 eigenvalues EBANDS = -2904.39839149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.13747810 eV energy without entropy = -423.13493597 energy(sigma->0) = -423.13663072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.5747554E+02 (-0.2984259E+01) number of electron 674.0000010 magnetization 57.7782573 augmentation part 200.1484652 magnetization 42.1286694 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.035533 electrons x Angstroem Tr[quadrupol] -14380.352989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031371 eV added-field ion interaction -21.172634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22441E+01 rms(broyden)= 0.22438E+01 rms(prec ) = 0.24162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7225 1.9868 0.5959 0.5959 0.3169 0.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.44831028 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403881.79097992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.93284164 PAW double counting = 60670.29751930 -59043.87253497 entropy T*S EENTRO = -0.03099032 eigenvalues EBANDS = -2239.75581433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.66193522 eV energy without entropy = -365.63094490 energy(sigma->0) = -365.65160511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) :-0.4124197E+01 (-0.1357993E+01) number of electron 674.0000010 magnetization 56.5522044 augmentation part 201.4920527 magnetization 41.4998905 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.051405 electrons x Angstroem Tr[quadrupol] -14374.263494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 1.511164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21204E+01 rms(broyden)= 0.21199E+01 rms(prec ) = 0.22611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 2.0895 0.5640 0.5640 0.1168 0.3097 0.5040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16340133 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403721.35246928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.56110367 PAW double counting = 61370.78194846 -59751.87575864 entropy T*S EENTRO = -0.00347771 eigenvalues EBANDS = -2416.17059364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.78613270 eV energy without entropy = -369.78265499 energy(sigma->0) = -369.78497346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3886682E+00 (-0.3777769E+00) number of electron 674.0000010 magnetization 54.8218615 augmentation part 201.3117024 magnetization 37.8038764 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.461593 electrons x Angstroem Tr[quadrupol] -14374.806969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006233 eV added-field ion interaction 17.701069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15792E+01 rms(broyden)= 0.15791E+01 rms(prec ) = 0.18840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 2.1364 0.6894 0.6894 0.6139 0.1168 0.3212 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.34715058 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403737.46186397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.26643158 PAW double counting = 61552.61305208 -59934.28777318 entropy T*S EENTRO = 0.00262370 eigenvalues EBANDS = -2415.76413480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.17480090 eV energy without entropy = -370.17742461 energy(sigma->0) = -370.17567547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) :-0.3547264E+01 (-0.2218992E+00) number of electron 674.0000010 magnetization 53.4418956 augmentation part 200.9625082 magnetization 37.6951868 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.434156 electrons x Angstroem Tr[quadrupol] -14371.927972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005514 eV added-field ion interaction 12.762876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13265E+01 rms(broyden)= 0.13264E+01 rms(prec ) = 0.14094E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6855 2.0222 0.8466 0.8466 0.5470 0.5470 0.1168 0.2856 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.40967587 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403714.68121170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.54889998 PAW double counting = 61652.24208873 -60033.69438172 entropy T*S EENTRO = -0.00273440 eigenvalues EBANDS = -2434.65411443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.72206457 eV energy without entropy = -373.71933017 energy(sigma->0) = -373.72115310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.4324074E+01 (-0.1875639E+00) number of electron 674.0000010 magnetization 51.9571301 augmentation part 200.7398631 magnetization 35.7454218 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.316639 electrons x Angstroem Tr[quadrupol] -14370.838910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002933 eV added-field ion interaction 6.474047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12396E+01 rms(broyden)= 0.12395E+01 rms(prec ) = 0.13516E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 1.8643 1.0145 1.0145 0.5784 0.5784 0.1168 0.2969 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.12342839 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403705.60400307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.62704433 PAW double counting = 61519.34158874 -59898.59882504 entropy T*S EENTRO = -0.00079095 eigenvalues EBANDS = -2441.04429368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.04613817 eV energy without entropy = -378.04534721 energy(sigma->0) = -378.04587451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10351 total energy-change (2. order) :-0.3539565E+01 (-0.1346587E+00) number of electron 674.0000010 magnetization 49.3951516 augmentation part 200.5221030 magnetization 33.7158674 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.234026 electrons x Angstroem Tr[quadrupol] -14371.761464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001602 eV added-field ion interaction 10.370845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99996E+00 rms(broyden)= 0.99994E+00 rms(prec ) = 0.10706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 1.6473 1.6473 1.0435 0.5802 0.5802 0.5457 0.1168 0.3150 0.3150 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.02155741 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403727.19051275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.33300826 PAW double counting = 61343.66618958 -59720.48240984 entropy T*S EENTRO = 0.00016241 eigenvalues EBANDS = -2427.04341131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.58570313 eV energy without entropy = -381.58586554 energy(sigma->0) = -381.58575727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10981 total energy-change (2. order) :-0.5104731E+01 (-0.1618827E+00) number of electron 674.0000010 magnetization 47.5092985 augmentation part 200.3554776 magnetization 32.4286351 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.411395 electrons x Angstroem Tr[quadrupol] -14371.750352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004951 eV added-field ion interaction 10.866304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89084E+00 rms(broyden)= 0.89080E+00 rms(prec ) = 0.93182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 1.8255 1.8255 0.8592 0.5970 0.5970 0.7345 0.1168 0.3558 0.3331 0.2770 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.51366767 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403741.00342646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.86776099 PAW double counting = 61365.17052161 -59742.21952953 entropy T*S EENTRO = -0.00449657 eigenvalues EBANDS = -2415.12464540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.69043458 eV energy without entropy = -386.68593801 energy(sigma->0) = -386.68893572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.3122069E+01 (-0.6353223E-01) number of electron 674.0000010 magnetization 45.0419264 augmentation part 200.3397156 magnetization 30.2104200 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.440906 electrons x Angstroem Tr[quadrupol] -14371.820252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005687 eV added-field ion interaction 20.854253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62008E+00 rms(broyden)= 0.62006E+00 rms(prec ) = 0.63308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 1.9513 1.9513 0.8806 0.8806 0.6153 0.6153 0.5760 0.1168 0.3043 0.2862 0.2862 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.50088014 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403735.68238706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.27902474 PAW double counting = 61400.23497293 -59778.00577989 entropy T*S EENTRO = -0.00413012 eigenvalues EBANDS = -2430.24479730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.81250346 eV energy without entropy = -389.80837334 energy(sigma->0) = -389.81112676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10973 total energy-change (2. order) :-0.3874178E+01 (-0.7476754E-01) number of electron 674.0000010 magnetization 42.1518516 augmentation part 200.3746698 magnetization 28.2243509 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.407127 electrons x Angstroem Tr[quadrupol] -14371.691446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004849 eV added-field ion interaction 22.900649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62872E+00 rms(broyden)= 0.62872E+00 rms(prec ) = 0.66786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7628 2.1289 2.1289 1.0573 1.0573 0.5904 0.5904 0.5863 0.5863 0.1168 0.3103 0.3103 0.2461 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.54811484 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403729.34156999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.53356709 PAW double counting = 61361.20893675 -59739.14253798 entropy T*S EENTRO = -0.01506595 eigenvalues EBANDS = -2439.58783887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.68668100 eV energy without entropy = -393.67161506 energy(sigma->0) = -393.68165902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.3206681E+01 (-0.9151726E-01) number of electron 674.0000010 magnetization 38.1167825 augmentation part 200.3582326 magnetization 25.3921723 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.374334 electrons x Angstroem Tr[quadrupol] -14372.118860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004099 eV added-field ion interaction 21.056102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64986E+00 rms(broyden)= 0.64985E+00 rms(prec ) = 0.68905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8133 2.8103 2.1183 1.2924 1.2924 0.5899 0.5899 0.6269 0.6269 0.1168 0.3137 0.3137 0.2058 0.2546 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.70431726 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403740.14088168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.52966992 PAW double counting = 61299.63988608 -59677.25935290 entropy T*S EENTRO = -0.01826075 eigenvalues EBANDS = -2428.45845263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.89336160 eV energy without entropy = -396.87510085 energy(sigma->0) = -396.88727468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12151 total energy-change (2. order) :-0.3756271E+01 (-0.1357019E+00) number of electron 674.0000010 magnetization 34.8769536 augmentation part 200.3059910 magnetization 23.5710495 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.326866 electrons x Angstroem Tr[quadrupol] -14373.152126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003126 eV added-field ion interaction 18.386060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53970E+00 rms(broyden)= 0.53969E+00 rms(prec ) = 0.55555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8433 3.4565 2.1281 1.4042 1.4042 0.5971 0.5971 0.6203 0.6203 0.4263 0.1168 0.3027 0.3027 0.2598 0.2066 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.03524869 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403763.50590118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.04001071 PAW double counting = 61215.93328831 -59592.96339472 entropy T*S EENTRO = -0.01707253 eigenvalues EBANDS = -2404.28152481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.64963243 eV energy without entropy = -400.63255990 energy(sigma->0) = -400.64394158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.3214984E+01 (-0.7761438E-01) number of electron 674.0000010 magnetization 28.9061573 augmentation part 200.1865058 magnetization 18.6590107 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.269778 electrons x Angstroem Tr[quadrupol] -14374.125692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002129 eV added-field ion interaction 14.369964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45404E+00 rms(broyden)= 0.45403E+00 rms(prec ) = 0.46346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 4.4738 2.2635 1.5263 1.5263 0.6007 0.6007 0.6899 0.6899 0.5721 0.1168 0.3519 0.3090 0.3090 0.2496 0.2073 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.02014944 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403785.34644607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.58333956 PAW double counting = 61154.50712929 -59531.01544780 entropy T*S EENTRO = -0.01208579 eigenvalues EBANDS = -2379.71096825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.86461651 eV energy without entropy = -403.85253072 energy(sigma->0) = -403.86058792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13036 total energy-change (2. order) :-0.5071167E+01 (-0.2058965E+00) number of electron 674.0000010 magnetization 24.6765631 augmentation part 199.9668910 magnetization 16.8804498 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.075649 electrons x Angstroem Tr[quadrupol] -14376.059645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction 3.578074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48318E+00 rms(broyden)= 0.48316E+00 rms(prec ) = 0.50165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 5.2463 2.3617 1.5759 1.5759 0.7319 0.7319 0.5979 0.5979 0.5502 0.4378 0.1168 0.3081 0.3081 0.2544 0.2544 0.2064 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23022153 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403820.46286140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48050367 PAW double counting = 61046.05852095 -59421.85023356 entropy T*S EENTRO = -0.02281022 eigenvalues EBANDS = -2335.47883739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93578331 eV energy without entropy = -408.91297309 energy(sigma->0) = -408.92817990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12013 total energy-change (2. order) :-0.1999881E+01 (-0.7839461E-01) number of electron 674.0000010 magnetization 23.4907839 augmentation part 199.9204368 magnetization 17.5633067 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108686 electrons x Angstroem Tr[quadrupol] -14377.600760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -4.167866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50568E+00 rms(broyden)= 0.50567E+00 rms(prec ) = 0.53455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 5.2730 2.3656 1.5784 1.5784 0.7318 0.7318 0.5979 0.5979 0.5475 0.4359 0.1168 0.3084 0.3084 0.2509 0.2509 0.2059 0.1993 0.0439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48410333 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403841.45626486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85478446 PAW double counting = 60967.73484323 -59343.22651930 entropy T*S EENTRO = -0.03032286 eigenvalues EBANDS = -2307.40600151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93566441 eV energy without entropy = -410.90534155 energy(sigma->0) = -410.92555679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.1762214E+00 (-0.8000495E-02) number of electron 674.0000010 magnetization 23.5983758 augmentation part 199.9083519 magnetization 18.2484350 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.164040 electrons x Angstroem Tr[quadrupol] -14378.141400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000787 eV added-field ion interaction -5.801128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48941E+00 rms(broyden)= 0.48941E+00 rms(prec ) = 0.51420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8753 5.2214 2.3520 1.5664 1.5664 0.7431 0.7431 0.5969 0.5969 0.3839 0.5351 0.4830 0.1168 0.3067 0.3067 0.2657 0.2657 0.2054 0.2011 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.85039950 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403847.97968078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74538069 PAW double counting = 60949.62648855 -59325.08623669 entropy T*S EENTRO = -0.03026195 eigenvalues EBANDS = -2299.34768824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11188582 eV energy without entropy = -411.08162387 energy(sigma->0) = -411.10179850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11027 total energy-change (2. order) : 0.8780843E-01 (-0.1254524E-02) number of electron 674.0000010 magnetization 24.2809655 augmentation part 199.9102178 magnetization 18.8720053 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.159896 electrons x Angstroem Tr[quadrupol] -14378.087285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction -5.654597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48744E+00 rms(broyden)= 0.48744E+00 rms(prec ) = 0.51285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 5.2773 2.3486 1.5651 1.5651 0.7383 0.7559 0.7559 0.5966 0.5966 0.5376 0.4568 0.1168 0.3072 0.3072 0.2591 0.2591 0.2365 0.2156 0.2018 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.99697004 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403847.29299115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82808839 PAW double counting = 60950.99330110 -59326.45849359 entropy T*S EENTRO = -0.03046287 eigenvalues EBANDS = -2300.17020241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02407739 eV energy without entropy = -410.99361452 energy(sigma->0) = -411.01392310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) : 0.1823061E+00 (-0.1468907E-02) number of electron 674.0000010 magnetization 27.1001632 augmentation part 199.9359088 magnetization 21.2388730 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.128680 electrons x Angstroem Tr[quadrupol] -14377.769006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -4.550679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47725E+00 rms(broyden)= 0.47725E+00 rms(prec ) = 0.49800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 5.5639 2.6076 2.2734 1.5925 1.5925 0.8387 0.8387 0.5929 0.5929 0.5961 0.5961 0.5512 0.1168 0.3510 0.3076 0.3076 0.2688 0.2529 0.2072 0.1976 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10115113 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403841.38417164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96844085 PAW double counting = 60956.25928763 -59331.71410856 entropy T*S EENTRO = -0.03166806 eigenvalues EBANDS = -2307.15041570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84177124 eV energy without entropy = -410.81010319 energy(sigma->0) = -410.83121523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14718 total energy-change (2. order) : 0.5395826E-01 (-0.1727466E-01) number of electron 674.0000010 magnetization 31.0881185 augmentation part 199.9622109 magnetization 23.5724264 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.011067 electrons x Angstroem Tr[quadrupol] -14376.694943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.358344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52817E+00 rms(broyden)= 0.52816E+00 rms(prec ) = 0.54549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0136 5.6161 4.0665 2.2667 1.5869 1.5869 0.8741 0.8741 0.5937 0.5937 0.6022 0.6022 0.5353 0.1168 0.3882 0.3038 0.3038 0.2765 0.2765 0.2483 0.2072 0.1975 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29396722 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403820.58102142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12182262 PAW double counting = 60996.90479758 -59372.45171011 entropy T*S EENTRO = -0.02052390 eigenvalues EBANDS = -2332.16485808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78781299 eV energy without entropy = -410.76728909 energy(sigma->0) = -410.78097169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14472 total energy-change (2. order) : 0.7214075E+00 (-0.1466746E-01) number of electron 674.0000010 magnetization 30.5514561 augmentation part 199.9932790 magnetization 21.3398441 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.105298 electrons x Angstroem Tr[quadrupol] -14375.069530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction 4.037937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59718E+00 rms(broyden)= 0.59717E+00 rms(prec ) = 0.61593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 5.6825 3.7329 2.2557 1.5930 1.5930 0.8790 0.8790 0.5939 0.5939 0.6063 0.6063 0.5382 0.1168 0.3898 0.3042 0.3042 0.2933 0.2610 0.2478 0.2072 0.1975 0.1815 0.1147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.68992756 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403793.32125305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04792623 PAW double counting = 61035.78202461 -59411.35007585 entropy T*S EENTRO = -0.00885075 eigenvalues EBANDS = -2364.01581731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06640546 eV energy without entropy = -410.05755471 energy(sigma->0) = -410.06345521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.1553992E+00 (-0.4115032E-03) number of electron 674.0000010 magnetization 22.4924273 augmentation part 199.9891081 magnetization 13.4508458 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.090888 electrons x Angstroem Tr[quadrupol] -14375.292211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction 3.756535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58795E+00 rms(broyden)= 0.58795E+00 rms(prec ) = 0.60756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 7.3540 1.9206 1.9206 2.1766 1.6606 1.6606 0.9307 0.9307 0.5955 0.5955 0.6222 0.6222 0.5049 0.4576 0.1168 0.3293 0.3109 0.3109 0.2940 0.2514 0.2385 0.2072 0.1975 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40860816 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403796.28754904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86444182 PAW double counting = 61033.01861148 -59408.59769652 entropy T*S EENTRO = -0.00940361 eigenvalues EBANDS = -2360.72853007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22180469 eV energy without entropy = -410.21240108 energy(sigma->0) = -410.21867015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16493 total energy-change (2. order) :-0.1434954E+01 (-0.3383010E-01) number of electron 674.0000010 magnetization 14.1211017 augmentation part 199.9457279 magnetization 8.7641558 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.140726 electrons x Angstroem Tr[quadrupol] -14378.149151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000579 eV added-field ion interaction -5.396520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66543E+00 rms(broyden)= 0.66542E+00 rms(prec ) = 0.69542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1202 9.5809 2.3683 2.3683 2.1752 1.6941 1.6941 0.9694 0.9694 0.5966 0.5966 0.6466 0.6466 0.5104 0.5104 0.1168 0.3698 0.3108 0.3108 0.3057 0.2521 0.2469 0.2072 0.1975 0.1808 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.25521530 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403836.78257849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20687548 PAW double counting = 60985.63448265 -59361.59422579 entropy T*S EENTRO = -0.02954383 eigenvalues EBANDS = -2310.45669691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.65675848 eV energy without entropy = -411.62721465 energy(sigma->0) = -411.64691054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16557 total energy-change (2. order) :-0.6868914E+00 (-0.2966533E-01) number of electron 674.0000010 magnetization 6.4056497 augmentation part 199.9097906 magnetization 4.3856756 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.383899 electrons x Angstroem Tr[quadrupol] -14381.202118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004312 eV added-field ion interaction -7.849237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59952E+00 rms(broyden)= 0.59950E+00 rms(prec ) = 0.61988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 11.8685 2.5613 2.5613 2.1806 1.6950 1.6950 0.9665 0.9665 0.5972 0.5972 0.6662 0.6662 0.4937 0.4937 0.1168 0.3641 0.3641 0.3036 0.3036 0.2948 0.2525 0.2379 0.2072 0.1797 0.1969 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.79876618 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403872.41223822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50004897 PAW double counting = 60918.80358851 -59294.93621283 entropy T*S EENTRO = 0.00525639 eigenvalues EBANDS = -2272.21257196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.34364986 eV energy without entropy = -412.34890625 energy(sigma->0) = -412.34540199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15988 total energy-change (2. order) :-0.9506779E+00 (-0.2482755E-01) number of electron 674.0000010 magnetization 6.8119388 augmentation part 199.9066863 magnetization 5.8611795 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.557086 electrons x Angstroem Tr[quadrupol] -14383.754706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009079 eV added-field ion interaction -8.065986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35981E+00 rms(broyden)= 0.35980E+00 rms(prec ) = 0.37536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 12.6348 2.4659 2.4659 2.1407 1.7343 1.7343 0.8771 0.8771 0.5990 0.5990 0.6432 0.6432 0.5780 0.5780 0.4457 0.4457 0.1168 0.3574 0.3094 0.3094 0.2979 0.2524 0.2442 0.2072 0.1975 0.1818 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57724990 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403899.72087067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61716924 PAW double counting = 60860.94390104 -59237.15876280 entropy T*S EENTRO = 0.00767554 eigenvalues EBANDS = -2244.67040316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29432781 eV energy without entropy = -413.30200335 energy(sigma->0) = -413.29688632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13893 total energy-change (2. order) :-0.2718909E+00 (-0.5075966E-02) number of electron 674.0000010 magnetization 8.3471272 augmentation part 199.9240239 magnetization 7.3734810 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.584022 electrons x Angstroem Tr[quadrupol] -14383.795674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009978 eV added-field ion interaction -6.713496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30851E+00 rms(broyden)= 0.30851E+00 rms(prec ) = 0.32942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 14.4930 2.6738 2.6738 1.9963 1.8850 1.8850 0.9120 0.9120 0.9251 0.9251 0.5959 0.5959 0.6326 0.6326 0.5155 0.5155 0.1168 0.3876 0.3419 0.3060 0.3060 0.2966 0.2519 0.2433 0.2072 0.1975 0.1809 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.92884007 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403894.27111794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36086729 PAW double counting = 60883.44576218 -59259.91136010 entropy T*S EENTRO = 0.00956422 eigenvalues EBANDS = -2251.23848756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56621873 eV energy without entropy = -413.57578295 energy(sigma->0) = -413.56940680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15015 total energy-change (2. order) :-0.3616444E+00 (-0.9153888E-02) number of electron 674.0000010 magnetization 6.2889169 augmentation part 199.9613992 magnetization 5.2738375 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.562027 electrons x Angstroem Tr[quadrupol] -14383.222330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009241 eV added-field ion interaction -4.783790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38871E+00 rms(broyden)= 0.38871E+00 rms(prec ) = 0.41493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 16.8341 2.7141 2.7141 2.0029 2.0029 1.8322 0.9812 0.9812 0.9845 0.9845 0.5963 0.5963 0.6363 0.6363 0.4488 0.4488 0.4518 0.1168 0.3796 0.3064 0.3064 0.2968 0.2567 0.2477 0.2450 0.2072 0.1975 0.1811 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.85928423 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403872.74343704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92180902 PAW double counting = 60939.30598114 -59316.31770284 entropy T*S EENTRO = 0.01709051 eigenvalues EBANDS = -2274.08060130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92786317 eV energy without entropy = -413.94495368 energy(sigma->0) = -413.93356001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13821 total energy-change (2. order) :-0.3240402E+00 (-0.4693205E-02) number of electron 674.0000010 magnetization 4.4250730 augmentation part 200.0104509 magnetization 3.5733589 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.539793 electrons x Angstroem Tr[quadrupol] -14382.491175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008524 eV added-field ion interaction -25.531476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25691E+00 rms(broyden)= 0.25691E+00 rms(prec ) = 0.26998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 19.2928 2.5819 2.5819 2.1814 2.1814 1.6496 1.0332 1.0332 1.0240 1.0240 0.5964 0.5964 0.6471 0.6471 0.5120 0.4809 0.4484 0.4484 0.1168 0.3382 0.3071 0.3071 0.2982 0.2519 0.2434 0.2072 0.1809 0.1835 0.1975 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.11231470 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403862.40196024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42584640 PAW double counting = 60955.55890943 -59333.01011296 entropy T*S EENTRO = 0.01170368 eigenvalues EBANDS = -2263.05831755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25190342 eV energy without entropy = -414.26360710 energy(sigma->0) = -414.25580465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12433 total energy-change (2. order) :-0.2084844E+00 (-0.2234802E-02) number of electron 674.0000010 magnetization 2.7045878 augmentation part 200.0515021 magnetization 2.1171916 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.525642 electrons x Angstroem Tr[quadrupol] -14382.092838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008083 eV added-field ion interaction -34.272030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17433E+00 rms(broyden)= 0.17433E+00 rms(prec ) = 0.18476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 21.3967 2.4112 2.4112 2.4076 2.4076 1.5350 1.2275 1.2275 0.9385 0.9385 0.7177 0.7177 0.5955 0.5955 0.6138 0.5223 0.4408 0.4408 0.1168 0.3557 0.3081 0.3081 0.2960 0.2690 0.2517 0.2432 0.2072 0.1975 0.1835 0.1809 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.37220160 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403852.97554986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08258117 PAW double counting = 60960.15917983 -59337.92126837 entropy T*S EENTRO = 0.00403838 eigenvalues EBANDS = -2263.29128365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46038780 eV energy without entropy = -414.46442618 energy(sigma->0) = -414.46173393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11958 total energy-change (2. order) :-0.1423469E+00 (-0.1726837E-02) number of electron 674.0000010 magnetization 2.3967132 augmentation part 200.1023293 magnetization 2.1310272 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.513361 electrons x Angstroem Tr[quadrupol] -14381.565563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007710 eV added-field ion interaction -36.534655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12744E+00 rms(broyden)= 0.12743E+00 rms(prec ) = 0.15001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 21.9234 2.4033 2.4033 2.4464 2.4464 1.6259 1.2865 1.2865 0.9414 0.9414 0.7329 0.7329 0.5950 0.5950 0.5764 0.5764 0.4757 0.4757 0.4347 0.1168 0.3468 0.3068 0.3068 0.3034 0.2577 0.2523 0.2429 0.2072 0.1975 0.1810 0.1839 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.10995009 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403832.16378072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76721413 PAW double counting = 60967.60853512 -59345.74205642 entropy T*S EENTRO = -0.00073371 eigenvalues EBANDS = -2281.29157634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60273474 eV energy without entropy = -414.60200104 energy(sigma->0) = -414.60249017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) :-0.1563663E+00 (-0.8666983E-03) number of electron 674.0000010 magnetization 2.2349504 augmentation part 200.1144333 magnetization 2.0125024 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.488337 electrons x Angstroem Tr[quadrupol] -14381.144520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006977 eV added-field ion interaction -34.753756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95414E-01 rms(broyden)= 0.95412E-01 rms(prec ) = 0.10532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 22.1084 2.4083 2.4083 2.5358 2.5358 1.7231 1.4076 1.4076 0.9251 0.9251 0.8232 0.8232 0.5954 0.5954 0.6531 0.6531 0.4770 0.4540 0.4540 0.4291 0.1168 0.3342 0.3062 0.3062 0.2987 0.2527 0.2527 0.2429 0.2072 0.1975 0.1809 0.1837 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.89158185 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403816.15506279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54103217 PAW double counting = 60966.17619544 -59344.31595602 entropy T*S EENTRO = -0.00057247 eigenvalues EBANDS = -2299.00603234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75910106 eV energy without entropy = -414.75852859 energy(sigma->0) = -414.75891024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11760 total energy-change (2. order) :-0.2577662E+00 (-0.1581738E-02) number of electron 674.0000010 magnetization 1.9529274 augmentation part 200.1250367 magnetization 1.7398243 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.427810 electrons x Angstroem Tr[quadrupol] -14380.440803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005354 eV added-field ion interaction -29.169732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95488E-01 rms(broyden)= 0.95485E-01 rms(prec ) = 0.10740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 22.2631 2.7493 2.7493 2.3905 2.3905 1.6823 1.4480 1.4480 1.1509 0.8575 0.8575 0.8616 0.5958 0.5958 0.6685 0.6685 0.5226 0.5226 0.4264 0.4264 0.1168 0.3443 0.3081 0.3081 0.3005 0.3005 0.2515 0.2484 0.2427 0.2072 0.1975 0.1810 0.1837 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.47722834 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403789.89404689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18375416 PAW double counting = 60970.00787386 -59348.15535875 entropy T*S EENTRO = -0.00103165 eigenvalues EBANDS = -2330.74499940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01686722 eV energy without entropy = -415.01583557 energy(sigma->0) = -415.01652334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11818 total energy-change (2. order) :-0.4797517E-01 (-0.1301874E-02) number of electron 674.0000010 magnetization 1.6728886 augmentation part 200.1457509 magnetization 1.5004154 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.370309 electrons x Angstroem Tr[quadrupol] -14379.613152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004012 eV added-field ion interaction -24.144257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71207E-01 rms(broyden)= 0.71204E-01 rms(prec ) = 0.78859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 22.4916 2.9097 2.9097 2.3793 2.3793 1.8111 1.4258 1.4258 1.3128 0.8882 0.8882 0.8110 0.6868 0.6868 0.5957 0.5957 0.5361 0.5361 0.4530 0.4530 0.1168 0.3687 0.3531 0.3048 0.3048 0.3064 0.2712 0.2518 0.2440 0.2440 0.2072 0.1975 0.1809 0.1837 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.50404600 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403762.22601988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01234920 PAW double counting = 60980.15845086 -59358.44032002 entropy T*S EENTRO = -0.00170020 eigenvalues EBANDS = -2363.18136146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06484239 eV energy without entropy = -415.06314219 energy(sigma->0) = -415.06427566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11417 total energy-change (2. order) :-0.8172042E-01 (-0.7851644E-03) number of electron 674.0000010 magnetization 1.1591228 augmentation part 200.1612764 magnetization 1.0240444 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.328520 electrons x Angstroem Tr[quadrupol] -14378.885243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003157 eV added-field ion interaction -20.439427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70733E-01 rms(broyden)= 0.70730E-01 rms(prec ) = 0.76309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 22.8246 2.9342 2.6690 2.6690 2.3835 2.3835 1.3947 1.3947 1.3225 0.8906 0.8906 0.7773 0.7405 0.7405 0.5956 0.5956 0.5784 0.5784 0.4893 0.4501 0.4501 0.1168 0.3492 0.3059 0.3059 0.3104 0.2939 0.2505 0.2505 0.2427 0.2072 0.1975 0.1694 0.1810 0.1837 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.20973049 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403739.80264826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84611067 PAW double counting = 60983.74619615 -59362.07618330 entropy T*S EENTRO = -0.00217718 eigenvalues EBANDS = -2389.17730449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14656281 eV energy without entropy = -415.14438563 energy(sigma->0) = -415.14583708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12402 total energy-change (2. order) :-0.1208161E+00 (-0.1724380E-02) number of electron 674.0000010 magnetization 0.8594525 augmentation part 200.1808011 magnetization 0.7934146 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.264032 electrons x Angstroem Tr[quadrupol] -14377.698343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002039 eV added-field ion interaction -15.639404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55595E-01 rms(broyden)= 0.55592E-01 rms(prec ) = 0.59366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 22.9940 4.3513 2.5264 2.5264 2.3863 2.3863 1.4036 1.4036 1.2631 0.8475 0.8475 0.9084 0.9084 0.5956 0.5956 0.6770 0.6770 0.5747 0.5747 0.4391 0.4391 0.1168 0.3659 0.3659 0.3063 0.3063 0.3022 0.2885 0.2501 0.2501 0.2424 0.2072 0.1975 0.1809 0.1837 0.1692 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.01087094 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403705.63935230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61806526 PAW double counting = 60983.22957072 -59361.54181405 entropy T*S EENTRO = -0.00220960 eigenvalues EBANDS = -2428.05222297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26737889 eV energy without entropy = -415.26516929 energy(sigma->0) = -415.26664236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) :-0.1167760E+00 (-0.1530231E-02) number of electron 674.0000010 magnetization 0.6693773 augmentation part 200.1938476 magnetization 0.6277870 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.205088 electrons x Angstroem Tr[quadrupol] -14376.569147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001230 eV added-field ion interaction -10.924167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44416E-01 rms(broyden)= 0.44414E-01 rms(prec ) = 0.48474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 23.0359 5.4604 2.6211 2.6211 2.3849 2.3849 1.3993 1.3993 1.3510 1.0875 1.0875 0.8528 0.8528 0.6918 0.6918 0.5957 0.5957 0.5816 0.5816 0.4473 0.4473 0.4514 0.1168 0.3602 0.3196 0.3065 0.3065 0.2986 0.2739 0.2505 0.2492 0.2420 0.2072 0.1975 0.1809 0.1837 0.1696 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.72691729 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403675.16093651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42660429 PAW double counting = 60982.68285065 -59360.92682430 entropy T*S EENTRO = -0.00192128 eigenvalues EBANDS = -2463.24055816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38415492 eV energy without entropy = -415.38223364 energy(sigma->0) = -415.38351449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12062 total energy-change (2. order) :-0.1134950E+00 (-0.1216456E-02) number of electron 674.0000010 magnetization 0.3865397 augmentation part 200.2057630 magnetization 0.3430480 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.148573 electrons x Angstroem Tr[quadrupol] -14375.349692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000646 eV added-field ion interaction -7.470606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39758E-01 rms(broyden)= 0.39756E-01 rms(prec ) = 0.41822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 23.1829 6.3392 2.3913 2.3913 2.5751 2.5751 1.6932 1.4168 1.4168 1.0951 1.0951 0.8638 0.8638 0.7062 0.7062 0.5956 0.5956 0.5965 0.5965 0.4916 0.4916 0.4437 0.4437 0.1168 0.3523 0.3066 0.3066 0.3054 0.3054 0.2673 0.2499 0.2499 0.2422 0.2072 0.1975 0.1809 0.1837 0.1695 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18106321 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403647.22689651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25973823 PAW double counting = 60988.72662402 -59366.95680883 entropy T*S EENTRO = -0.00178742 eigenvalues EBANDS = -2494.58929572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49764992 eV energy without entropy = -415.49586250 energy(sigma->0) = -415.49705411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11067 total energy-change (2. order) :-0.5051284E-01 (-0.3422506E-03) number of electron 674.0000010 magnetization -0.0478282 augmentation part 200.2090425 magnetization -0.0564565 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.133366 electrons x Angstroem Tr[quadrupol] -14374.873214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000520 eV added-field ion interaction -6.308008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33428E-01 rms(broyden)= 0.33428E-01 rms(prec ) = 0.35437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 23.4239 7.4741 2.3938 2.3938 2.5827 2.5827 2.1317 1.4333 1.4333 1.0929 1.0929 0.8692 0.8692 0.5956 0.5956 0.7029 0.7029 0.6646 0.6646 0.6268 0.5014 0.4375 0.4375 0.1168 0.3433 0.3433 0.3060 0.3060 0.3096 0.2900 0.2623 0.2516 0.2476 0.2421 0.2072 0.1975 0.1809 0.1837 0.1695 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.34378681 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403637.29220083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20003983 PAW double counting = 60992.80235502 -59371.05713526 entropy T*S EENTRO = -0.00172383 eigenvalues EBANDS = -2505.65299760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54816276 eV energy without entropy = -415.54643893 energy(sigma->0) = -415.54758815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) :-0.4743182E-01 (-0.3142747E-03) number of electron 674.0000010 magnetization -0.2021387 augmentation part 200.2089350 magnetization -0.1447136 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.133216 electrons x Angstroem Tr[quadrupol] -14374.562111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000519 eV added-field ion interaction -5.903484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29553E-01 rms(broyden)= 0.29553E-01 rms(prec ) = 0.31532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 23.4268 8.2243 2.6864 2.6864 2.3898 2.3898 2.2462 1.4136 1.4136 1.1254 1.1254 0.8643 0.8643 0.7959 0.7959 0.6899 0.6899 0.5956 0.5956 0.5477 0.5477 0.4464 0.4464 0.4302 0.1168 0.3649 0.3200 0.3064 0.3064 0.2972 0.2821 0.2538 0.2512 0.2472 0.2422 0.2072 0.1975 0.1809 0.1837 0.1695 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.74831176 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403631.92847494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15771101 PAW double counting = 60994.14506277 -59372.41261126 entropy T*S EENTRO = -0.00148269 eigenvalues EBANDS = -2511.41382434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59559458 eV energy without entropy = -415.59411189 energy(sigma->0) = -415.59510035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.3531208E-01 (-0.1584549E-03) number of electron 674.0000010 magnetization -0.1394022 augmentation part 200.2044064 magnetization -0.0632847 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.139497 electrons x Angstroem Tr[quadrupol] -14374.400325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction -5.765614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24890E-01 rms(broyden)= 0.24889E-01 rms(prec ) = 0.26456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 23.3667 8.9455 2.7261 2.7261 2.3882 2.3882 2.4207 1.4212 1.4212 1.2394 1.2394 1.0041 0.8684 0.8684 0.8327 0.6928 0.6928 0.5957 0.5957 0.5579 0.5579 0.4991 0.4449 0.4449 0.1168 0.3882 0.3541 0.3065 0.3065 0.3115 0.3017 0.2741 0.2510 0.2510 0.2421 0.2449 0.2072 0.1975 0.1809 0.1837 0.1695 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.88613173 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403630.29356422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13251574 PAW double counting = 60993.25592757 -59371.49781641 entropy T*S EENTRO = -0.00137215 eigenvalues EBANDS = -2513.22244203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63090666 eV energy without entropy = -415.62953451 energy(sigma->0) = -415.63044928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.2783006E-01 (-0.9346229E-04) number of electron 674.0000010 magnetization -0.1188976 augmentation part 200.1960093 magnetization -0.0632729 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.149999 electrons x Angstroem Tr[quadrupol] -14374.352323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction -5.752138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16528E-01 rms(broyden)= 0.16528E-01 rms(prec ) = 0.17673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 23.4530 9.5054 2.7818 2.7818 2.5780 2.3876 2.3876 1.4999 1.4163 1.4163 1.1532 1.1532 0.8687 0.8687 0.8417 0.6949 0.6949 0.5956 0.5956 0.5920 0.5920 0.5398 0.4674 0.4420 0.4420 0.1168 0.3598 0.3352 0.3063 0.3063 0.3134 0.2971 0.2721 0.2072 0.2504 0.2498 0.2418 0.2453 0.1975 0.1809 0.1837 0.1695 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.89951871 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403631.58208024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12177788 PAW double counting = 60993.14631768 -59371.36047371 entropy T*S EENTRO = -0.00149194 eigenvalues EBANDS = -2511.99201819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65873672 eV energy without entropy = -415.65724478 energy(sigma->0) = -415.65823941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.2512504E-01 (-0.4437012E-04) number of electron 674.0000010 magnetization -0.1115120 augmentation part 200.1884972 magnetization -0.0657505 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.161666 electrons x Angstroem Tr[quadrupol] -14374.385399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction -6.199526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12448E-01 rms(broyden)= 0.12447E-01 rms(prec ) = 0.13251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 23.5046 9.8766 3.0564 3.0564 2.3869 2.3869 2.1834 1.8385 1.3929 1.3929 1.1715 1.1715 0.8728 0.8728 0.7959 0.7087 0.7087 0.5956 0.5956 0.7127 0.6031 0.6031 0.5004 0.4441 0.4441 0.4228 0.1168 0.3593 0.3321 0.3066 0.3066 0.3007 0.3007 0.2709 0.2072 0.2505 0.2499 0.2420 0.2437 0.1975 0.1837 0.1809 0.1695 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45202439 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403634.38937862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11489396 PAW double counting = 60992.91424761 -59371.11692747 entropy T*S EENTRO = -0.00156383 eigenvalues EBANDS = -2508.76687091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68386176 eV energy without entropy = -415.68229793 energy(sigma->0) = -415.68334048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10828 total energy-change (2. order) :-0.3419379E-01 (-0.3523988E-04) number of electron 674.0000010 magnetization -0.0344333 augmentation part 200.1832919 magnetization 0.0045357 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.175336 electrons x Angstroem Tr[quadrupol] -14374.477856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction -6.200607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10496E-01 rms(broyden)= 0.10495E-01 rms(prec ) = 0.10981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 23.5118 10.1830 2.2186 2.2186 2.5590 2.3170 1.7104 1.7104 1.2735 1.2735 0.9451 0.9451 0.8258 0.8258 0.7236 0.7236 0.6041 0.6041 0.5317 0.5317 0.5028 0.3891 0.3540 0.3540 0.3162 0.1670 0.1712 0.1712 0.1860 0.1829 0.1996 0.2068 0.3017 0.2943 0.2709 0.2709 0.2575 0.2418 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45080817 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403637.47623233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09652047 PAW double counting = 60992.10935334 -59370.31331042 entropy T*S EENTRO = -0.00160416 eigenvalues EBANDS = -2505.69330371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71805555 eV energy without entropy = -415.71645138 energy(sigma->0) = -415.71752083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2102261E-01 (-0.3143624E-04) number of electron 674.0000010 magnetization 0.0425769 augmentation part 200.1803307 magnetization 0.0612719 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.189192 electrons x Angstroem Tr[quadrupol] -14374.566515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001047 eV added-field ion interaction -6.126154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63745E-02 rms(broyden)= 0.63732E-02 rms(prec ) = 0.69194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 23.3616 10.6500 2.2327 2.2327 2.6497 2.4093 1.8409 1.8409 1.3023 1.3023 1.0026 1.0026 0.8356 0.8356 0.7306 0.7306 0.6185 0.6185 0.5169 0.5169 0.4965 0.4965 0.3617 0.3617 0.3453 0.1674 0.1700 0.1756 0.1835 0.1922 0.2036 0.2036 0.3139 0.2991 0.2902 0.2650 0.2650 0.2639 0.2418 0.2442 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.52511309 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403640.74134491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09226587 PAW double counting = 60990.66874485 -59368.86927265 entropy T*S EENTRO = -0.00167884 eigenvalues EBANDS = -2502.52261867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73907816 eV energy without entropy = -415.73739932 energy(sigma->0) = -415.73851855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.1291221E-01 (-0.1197470E-04) number of electron 674.0000010 magnetization 0.0726436 augmentation part 200.1795632 magnetization 0.0720960 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.195331 electrons x Angstroem Tr[quadrupol] -14374.579533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001116 eV added-field ion interaction -6.324939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49623E-02 rms(broyden)= 0.49617E-02 rms(prec ) = 0.62362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 23.2943 11.0777 3.0787 2.2291 2.2291 2.5417 1.8812 1.8812 1.3426 1.3426 1.0972 1.0972 0.8400 0.8400 0.7432 0.7432 0.6519 0.6519 0.6175 0.5148 0.5148 0.5028 0.3945 0.3537 0.3537 0.1675 0.1699 0.1758 0.1839 0.2050 0.2050 0.1977 0.3201 0.3045 0.2961 0.2762 0.2649 0.2649 0.2588 0.2418 0.2447 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.32625976 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403641.88475146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08512736 PAW double counting = 60989.96600433 -59368.16752850 entropy T*S EENTRO = -0.00169704 eigenvalues EBANDS = -2501.18511792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75199037 eV energy without entropy = -415.75029333 energy(sigma->0) = -415.75142469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9075 total energy-change (2. order) :-0.7529946E-02 (-0.7252933E-05) number of electron 674.0000010 magnetization 0.0486307 augmentation part 200.1786276 magnetization 0.0387792 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.203572 electrons x Angstroem Tr[quadrupol] -14374.229069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001212 eV added-field ion interaction -14.487711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47300E-02 rms(broyden)= 0.47297E-02 rms(prec ) = 0.60294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 23.3770 11.2308 3.3913 2.2403 2.2403 2.5872 1.9054 1.9054 1.3477 1.3477 1.1934 1.1934 0.8386 0.8386 0.7633 0.7633 0.6826 0.6826 0.5297 0.5297 0.5560 0.5007 0.5007 0.3749 0.3560 0.3560 0.1675 0.1698 0.1763 0.1837 0.2034 0.2034 0.1986 0.3167 0.3015 0.2955 0.2695 0.2695 0.2597 0.2419 0.2445 0.2481 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.16339127 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403643.63214241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08313058 PAW double counting = 60989.40052366 -59367.60581971 entropy T*S EENTRO = -0.00174489 eigenvalues EBANDS = -2491.27657192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75952032 eV energy without entropy = -415.75777543 energy(sigma->0) = -415.75893869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7629 total energy-change (2. order) :-0.2294354E-02 (-0.2781282E-05) number of electron 674.0000010 magnetization 0.0116381 augmentation part 200.1787867 magnetization 0.0053130 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.208803 electrons x Angstroem Tr[quadrupol] -14374.078799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction -18.597904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28828E-02 rms(broyden)= 0.28825E-02 rms(prec ) = 0.36227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 23.4816 11.4553 3.6917 2.2511 2.2511 2.5887 2.0154 2.0154 1.6737 1.3410 1.3410 0.9637 0.9637 0.8251 0.8251 0.8161 0.7054 0.7054 0.5956 0.5956 0.5005 0.5005 0.5075 0.4291 0.3642 0.3513 0.3513 0.1670 0.1704 0.1704 0.3178 0.1838 0.1927 0.1990 0.3009 0.2936 0.2031 0.2708 0.2708 0.2571 0.2419 0.2434 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.05313552 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403644.66662451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08252087 PAW double counting = 60988.69799975 -59366.90328268 entropy T*S EENTRO = -0.00173616 eigenvalues EBANDS = -2486.13354057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76181467 eV energy without entropy = -415.76007852 energy(sigma->0) = -415.76123595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.1797769E-02 (-0.2912395E-05) number of electron 674.0000010 magnetization -0.0023742 augmentation part 200.1793752 magnetization -0.0022686 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.213337 electrons x Angstroem Tr[quadrupol] -14374.056128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001331 eV added-field ion interaction -20.274740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20467E-02 rms(broyden)= 0.20463E-02 rms(prec ) = 0.22976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 17.2189 10.6479 3.3704 2.5934 2.0488 2.0488 1.6780 1.6183 1.6183 1.2027 1.2027 0.8626 0.7174 0.7174 0.6821 0.6821 0.5547 0.5437 0.5437 0.4727 0.4727 0.3871 0.3484 0.1674 0.1703 0.1754 0.1839 0.1939 0.3329 0.2112 0.3185 0.3024 0.3024 0.2840 0.2708 0.2380 0.2380 0.2491 0.2468 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.37624361 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403645.69578223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08234023 PAW double counting = 60987.65528460 -59365.85583282 entropy T*S EENTRO = -0.00170674 eigenvalues EBANDS = -2483.43387219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76361244 eV energy without entropy = -415.76190570 energy(sigma->0) = -415.76304353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6750 total energy-change (2. order) :-0.2144217E-03 (-0.1236938E-05) number of electron 674.0000010 magnetization 0.0033423 augmentation part 200.1799793 magnetization 0.0060472 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.214294 electrons x Angstroem Tr[quadrupol] -14374.026427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001343 eV added-field ion interaction -21.005059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17142E-02 rms(broyden)= 0.17138E-02 rms(prec ) = 0.19817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 17.2321 10.9765 3.6121 2.6230 2.0513 2.0513 1.8102 1.5637 1.5637 1.2541 1.2541 0.8698 0.7742 0.7742 0.6819 0.6819 0.5566 0.5566 0.5524 0.4781 0.4781 0.4233 0.3782 0.1675 0.1700 0.1771 0.1839 0.1947 0.2059 0.3402 0.3184 0.3184 0.3057 0.3057 0.2928 0.2705 0.2491 0.2491 0.2424 0.2424 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.64591244 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403645.73259712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08183779 PAW double counting = 60987.55206886 -59365.74969232 entropy T*S EENTRO = -0.00168968 eigenvalues EBANDS = -2482.66937993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76382686 eV energy without entropy = -415.76213718 energy(sigma->0) = -415.76326364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6614 total energy-change (2. order) :-0.8818851E-03 (-0.8167496E-06) number of electron 674.0000010 magnetization 0.0003857 augmentation part 200.1793927 magnetization 0.0013581 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.216748 electrons x Angstroem Tr[quadrupol] -14374.072216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -20.598942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14006E-02 rms(broyden)= 0.14002E-02 rms(prec ) = 0.18424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 17.2198 11.0435 3.9684 2.7176 2.0506 2.0506 1.7915 1.5734 1.5734 1.3286 1.3286 0.9009 0.8041 0.8041 0.6855 0.6855 0.6740 0.5822 0.5822 0.5415 0.4610 0.4610 0.3963 0.3567 0.3465 0.1675 0.1700 0.1773 0.1839 0.1946 0.2050 0.3227 0.3041 0.3024 0.2900 0.2819 0.2692 0.2496 0.2491 0.2425 0.2425 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.05199870 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403646.39582373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08347176 PAW double counting = 60987.54417035 -59365.74060331 entropy T*S EENTRO = -0.00170312 eigenvalues EBANDS = -2482.41593251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76470875 eV energy without entropy = -415.76300563 energy(sigma->0) = -415.76414104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5961 total energy-change (2. order) :-0.5241462E-03 (-0.4417568E-06) number of electron 674.0000010 magnetization -0.0033574 augmentation part 200.1792606 magnetization -0.0020060 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.218468 electrons x Angstroem Tr[quadrupol] -14374.124991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001396 eV added-field ion interaction -20.110572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85284E-03 rms(broyden)= 0.85220E-03 rms(prec ) = 0.98098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 17.2531 11.0833 4.3731 2.7509 2.0625 2.0625 1.7125 1.4330 1.4330 1.4578 1.4578 1.3233 0.8983 0.7553 0.7553 0.6774 0.6774 0.5830 0.5830 0.5423 0.4704 0.4704 0.4555 0.3825 0.3459 0.1676 0.1701 0.1754 0.3310 0.1946 0.1835 0.2072 0.3120 0.2993 0.2993 0.2832 0.2758 0.2678 0.2360 0.2489 0.2485 0.2404 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.54034615 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403647.01765587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08455876 PAW double counting = 60987.58598329 -59365.78300497 entropy T*S EENTRO = -0.00170888 eigenvalues EBANDS = -2482.28346448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76523289 eV energy without entropy = -415.76352402 energy(sigma->0) = -415.76466327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5879 total energy-change (2. order) :-0.4070750E-03 (-0.3746334E-06) number of electron 674.0000010 magnetization -0.0050985 augmentation part 200.1792461 magnetization -0.0033599 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.220025 electrons x Angstroem Tr[quadrupol] -14374.176076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001416 eV added-field ion interaction -19.597426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51957E-03 rms(broyden)= 0.51856E-03 rms(prec ) = 0.60047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 17.1695 11.1351 4.6442 2.7464 2.0735 2.0735 1.9153 1.9153 1.4831 1.4831 1.2901 1.2901 0.9245 0.7773 0.7773 0.6704 0.6704 0.5828 0.5828 0.5939 0.5448 0.4684 0.4684 0.3934 0.3718 0.3472 0.1676 0.1701 0.1751 0.1835 0.1938 0.2028 0.3110 0.3110 0.3117 0.2927 0.3006 0.2704 0.2704 0.2346 0.2493 0.2472 0.2415 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.05347249 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403647.57637909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08542061 PAW double counting = 60987.61795260 -59365.81546311 entropy T*S EENTRO = -0.00171168 eigenvalues EBANDS = -2482.23864490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76563997 eV energy without entropy = -415.76392829 energy(sigma->0) = -415.76506941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4741 total energy-change (2. order) :-0.2075391E-03 (-0.1795422E-06) number of electron 674.0000010 magnetization -0.0083907 augmentation part 200.1791912 magnetization -0.0066559 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.220843 electrons x Angstroem Tr[quadrupol] -14374.217632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001427 eV added-field ion interaction -19.011380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54431E-03 rms(broyden)= 0.54336E-03 rms(prec ) = 0.63275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 13.6845 9.0698 4.8627 2.3451 2.3451 1.8509 1.8509 1.6584 1.6584 1.1729 1.0962 0.9862 0.8183 0.6855 0.6855 0.6623 0.5549 0.5549 0.4761 0.4761 0.4328 0.3886 0.1622 0.1693 0.1676 0.1859 0.1833 0.3532 0.3294 0.3294 0.3044 0.3083 0.2887 0.2729 0.2690 0.2392 0.2412 0.2462 0.2485 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.63950825 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403647.87447529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08581511 PAW double counting = 60987.63423054 -59365.83188682 entropy T*S EENTRO = -0.00171385 eigenvalues EBANDS = -2482.52703855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76584751 eV energy without entropy = -415.76413366 energy(sigma->0) = -415.76527622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4012 total energy-change (2. order) :-0.1260269E-03 (-0.1017720E-06) number of electron 674.0000010 magnetization -0.0023466 augmentation part 200.1791770 magnetization -0.0000555 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.221475 electrons x Angstroem Tr[quadrupol] -14374.259503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001435 eV added-field ion interaction -18.404982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52591E-03 rms(broyden)= 0.52494E-03 rms(prec ) = 0.57859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 13.7332 9.4503 4.9936 2.4802 2.4802 1.8110 1.8110 1.7087 1.7087 1.4576 1.1455 0.9765 0.9236 0.6735 0.6735 0.7037 0.6533 0.5408 0.5408 0.4704 0.4704 0.4097 0.3866 0.1625 0.1693 0.1676 0.1858 0.1834 0.3545 0.3309 0.3144 0.3144 0.2965 0.2756 0.2756 0.2680 0.2396 0.2414 0.2466 0.2481 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.24589729 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403648.13557770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08611984 PAW double counting = 60987.60715826 -59365.80510034 entropy T*S EENTRO = -0.00171261 eigenvalues EBANDS = -2482.87247137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76597354 eV energy without entropy = -415.76426092 energy(sigma->0) = -415.76540266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5474 total energy-change (2. order) :-0.1303526E-03 (-0.2567868E-06) number of electron 674.0000010 magnetization -0.0033252 augmentation part 200.1790986 magnetization -0.0025078 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.219360 electrons x Angstroem Tr[quadrupol] -14374.834358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001408 eV added-field ion interaction -7.103016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22030E-02 rms(broyden)= 0.22026E-02 rms(prec ) = 0.32464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 13.8973 9.4881 4.9885 2.5114 2.5114 1.7863 1.7863 1.7354 1.7354 1.7449 1.1927 0.9269 0.8934 0.8934 0.6708 0.6708 0.6461 0.6217 0.6217 0.0267 0.4760 0.4760 0.4745 0.4104 0.3728 0.1695 0.1675 0.1801 0.1838 0.3253 0.3253 0.3205 0.3178 0.2965 0.2777 0.2702 0.2661 0.2399 0.2399 0.2445 0.2483 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54789119 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403648.41348844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08664622 PAW double counting = 60987.66504719 -59365.86328690 entropy T*S EENTRO = -0.00171028 eigenvalues EBANDS = -2493.89691598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76610389 eV energy without entropy = -415.76439361 energy(sigma->0) = -415.76553379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3044 total energy-change (2. order) :-0.1685834E-04 (-0.2845245E-07) number of electron 674.0000010 magnetization -0.0026691 augmentation part 200.1791186 magnetization -0.0016991 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.218576 electrons x Angstroem Tr[quadrupol] -14375.100720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001398 eV added-field ion interaction -1.860446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23024E-02 rms(broyden)= 0.23022E-02 rms(prec ) = 0.34201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 13.8236 9.5427 5.0003 2.5091 2.5091 1.7473 1.7473 1.8517 1.7813 1.7813 1.1948 0.9598 0.9598 0.9058 0.6712 0.6712 0.6490 0.6490 0.0264 0.5459 0.5459 0.4737 0.4737 0.4493 0.4073 0.3642 0.1694 0.1675 0.1805 0.1838 0.3316 0.3316 0.3120 0.3120 0.2966 0.2791 0.2702 0.2652 0.2524 0.2485 0.2404 0.2404 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.79047120 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403648.43829253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08663992 PAW double counting = 60987.64465509 -59365.84300605 entropy T*S EENTRO = -0.00170868 eigenvalues EBANDS = -2499.11459281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76612075 eV energy without entropy = -415.76441206 energy(sigma->0) = -415.76555119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.3099492E-05 (-0.1905679E-08) number of electron 674.0000010 magnetization -0.0026691 augmentation part 200.1791186 magnetization -0.0016991 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.218328 electrons x Angstroem Tr[quadrupol] -14375.233750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001394 eV added-field ion interaction 0.747289 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39820905 Ewald energy TEWEN = 353702.15907979 -Hartree energ DENC = -403648.44109188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08664774 PAW double counting = 60987.64842505 -59365.84677293 entropy T*S EENTRO = -0.00170939 eigenvalues EBANDS = -2501.71954459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76612385 eV energy without entropy = -415.76441445 energy(sigma->0) = -415.76555405 -------------------------------------------------------------------------------------------------------- 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 -73.8188 2 -73.8081 3 -73.8122 4 -73.8216 5 -73.8182 6 -73.8210 7 -73.8170 8 -73.8206 9 -73.8263 10 -73.8077 11 -73.8185 12 -73.8061 13 -73.8229 14 -73.8173 15 -73.8232 16 -73.8135 17 -74.3306 18 -74.3442 19 -74.3273 20 -74.3319 21 -74.3292 22 -74.3403 23 -74.3250 24 -74.3483 25 -74.3334 26 -74.3308 27 -74.3359 28 -74.3294 29 -74.3424 30 -74.3382 31 -74.3374 32 -74.3421 33 -74.3505 34 -74.3303 35 -74.3579 36 -74.3354 37 -74.3279 38 -74.3219 39 -74.3321 40 -74.3332 41 -74.3321 42 -74.3289 43 -74.3352 44 -74.3299 45 -74.3179 46 -74.3318 47 -74.3577 48 -74.3229 49 -73.8266 50 -73.8014 51 -73.8478 52 -73.8151 53 -73.8752 54 -73.7879 55 -73.8296 56 -73.8194 57 -73.8155 58 -73.8134 59 -73.8148 60 -73.8146 61 -73.8247 62 -73.8577 63 -73.7987 64 -73.8191 65 -39.4064 66 -39.7865 67 -39.6254 68 -40.1242 69 -75.7562 70 -76.2131 71 -76.8933 72 -76.7379 73 -95.2989 E-fermi : -0.1666 XC(G=0): -5.1484 alpha+bet : -5.3827 Fermi energy: -0.1665721924 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0835 1.00000 2 -21.1837 1.00000 3 -20.8211 1.00000 4 -19.3504 1.00000 5 -12.1207 1.00000 6 -9.7647 1.00000 7 -9.1710 1.00000 8 -8.6499 1.00000 9 -8.4002 1.00000 10 -7.9277 1.00000 11 -7.9245 1.00000 12 -7.9230 1.00000 13 -7.9228 1.00000 14 -7.9199 1.00000 15 -7.9164 1.00000 16 -7.5124 1.00000 17 -7.2780 1.00000 18 -7.2383 1.00000 19 -6.9949 1.00000 20 -6.9932 1.00000 21 -6.9905 1.00000 22 -6.8536 1.00000 23 -6.8509 1.00000 24 -6.8503 1.00000 25 -6.8447 1.00000 26 -6.8358 1.00000 27 -6.8321 1.00000 28 -6.8301 1.00000 29 -6.8289 1.00000 30 -6.8278 1.00000 31 -6.6266 1.00000 32 -6.3908 1.00000 33 -6.3890 1.00000 34 -6.3877 1.00000 35 -6.2045 1.00000 36 -6.1083 1.00000 37 -6.0899 1.00000 38 -6.0884 1.00000 39 -6.0841 1.00000 40 -6.0835 1.00000 41 -6.0814 1.00000 42 -6.0798 1.00000 43 -6.0774 1.00000 44 -6.0761 1.00000 45 -6.0751 1.00000 46 -6.0723 1.00000 47 -6.0712 1.00000 48 -6.0677 1.00000 49 -6.0667 1.00000 50 -6.0566 1.00000 51 -5.9859 1.00000 52 -5.9806 1.00000 53 -5.9764 1.00000 54 -5.9231 1.00000 55 -5.9207 1.00000 56 -5.9185 1.00000 57 -5.9163 1.00000 58 -5.9152 1.00000 59 -5.9120 1.00000 60 -5.7612 1.00000 61 -5.7282 1.00000 62 -5.7252 1.00000 63 -5.7228 1.00000 64 -5.7193 1.00000 65 -5.7150 1.00000 66 -5.6035 1.00000 67 -5.6007 1.00000 68 -5.5971 1.00000 69 -5.5957 1.00000 70 -5.5931 1.00000 71 -5.5916 1.00000 72 -5.3122 1.00000 73 -5.2522 1.00000 74 -5.2499 1.00000 75 -5.2481 1.00000 76 -5.2467 1.00000 77 -5.2456 1.00000 78 -5.2218 1.00000 79 -5.1586 1.00000 80 -5.1529 1.00000 81 -5.1143 1.00000 82 -5.1021 1.00000 83 -5.0969 1.00000 84 -5.0870 1.00000 85 -5.0842 1.00000 86 -5.0827 1.00000 87 -5.0661 1.00000 88 -5.0488 1.00000 89 -5.0462 1.00000 90 -5.0435 1.00000 91 -5.0422 1.00000 92 -5.0415 1.00000 93 -5.0155 1.00000 94 -4.6653 1.00000 95 -4.6497 1.00000 96 -4.6452 1.00000 97 -4.6330 1.00000 98 -4.6320 1.00000 99 -4.6277 1.00000 100 -4.5937 1.00000 101 -4.5866 1.00000 102 -4.5821 1.00000 103 -4.5814 1.00000 104 -4.5772 1.00000 105 -4.5750 1.00000 106 -4.5739 1.00000 107 -4.5716 1.00000 108 -4.5712 1.00000 109 -4.5690 1.00000 110 -4.5643 1.00000 111 -4.5473 1.00000 112 -4.4821 1.00000 113 -4.4497 1.00000 114 -4.4438 1.00000 115 -4.4418 1.00000 116 -4.4409 1.00000 117 -4.4373 1.00000 118 -4.4210 1.00000 119 -4.1799 1.00000 120 -4.1590 1.00000 121 -4.1571 1.00000 122 -4.1546 1.00000 123 -4.1452 1.00000 124 -4.1439 1.00000 125 -4.1389 1.00000 126 -4.1355 1.00000 127 -4.1295 1.00000 128 -4.0708 1.00000 129 -4.0694 1.00000 130 -4.0610 1.00000 131 -4.0261 1.00000 132 -4.0066 1.00000 133 -4.0013 1.00000 134 -3.9941 1.00000 135 -3.9929 1.00000 136 -3.9851 1.00000 137 -3.9847 1.00000 138 -3.8795 1.00000 139 -3.8517 1.00000 140 -3.8502 1.00000 141 -3.8495 1.00000 142 -3.8446 1.00000 143 -3.8373 1.00000 144 -3.8359 1.00000 145 -3.8296 1.00000 146 -3.8294 1.00000 147 -3.7503 1.00000 148 -3.7181 1.00000 149 -3.7162 1.00000 150 -3.6324 1.00000 151 -3.6212 1.00000 152 -3.6171 1.00000 153 -3.6130 1.00000 154 -3.6096 1.00000 155 -3.6074 1.00000 156 -3.5681 1.00000 157 -3.5243 1.00000 158 -3.5154 1.00000 159 -3.5130 1.00000 160 -3.3723 1.00000 161 -3.3644 1.00000 162 -3.3628 1.00000 163 -3.3590 1.00000 164 -3.3546 1.00000 165 -3.3530 1.00000 166 -3.3052 1.00000 167 -3.2659 1.00000 168 -3.2564 1.00000 169 -3.2556 1.00000 170 -3.2464 1.00000 171 -3.2416 1.00000 172 -3.2398 1.00000 173 -3.2286 1.00000 174 -3.1982 1.00000 175 -3.1877 1.00000 176 -3.1856 1.00000 177 -3.1758 1.00000 178 -3.1715 1.00000 179 -3.1698 1.00000 180 -3.1646 1.00000 181 -3.1638 1.00000 182 -3.1619 1.00000 183 -3.1580 1.00000 184 -3.1550 1.00000 185 -3.1534 1.00000 186 -3.1529 1.00000 187 -3.1490 1.00000 188 -3.1464 1.00000 189 -3.1421 1.00000 190 -3.1409 1.00000 191 -3.1351 1.00000 192 -3.1334 1.00000 193 -3.1292 1.00000 194 -3.0693 1.00000 195 -3.0453 1.00000 196 -3.0268 1.00000 197 -3.0236 1.00000 198 -3.0190 1.00000 199 -3.0146 1.00000 200 -3.0126 1.00000 201 -2.9952 1.00000 202 -2.9697 1.00000 203 -2.9624 1.00000 204 -2.9546 1.00000 205 -2.9488 1.00000 206 -2.9443 1.00000 207 -2.9070 1.00000 208 -2.8797 1.00000 209 -2.8740 1.00000 210 -2.8611 1.00000 211 -2.8512 1.00000 212 -2.8436 1.00000 213 -2.8354 1.00000 214 -2.8329 1.00000 215 -2.8224 1.00000 216 -2.7321 1.00000 217 -2.5612 1.00000 218 -2.4621 1.00000 219 -2.4599 1.00000 220 -2.4526 1.00000 221 -2.4503 1.00000 222 -2.4463 1.00000 223 -2.4443 1.00000 224 -2.3989 1.00000 225 -2.3971 1.00000 226 -2.3942 1.00000 227 -2.3898 1.00000 228 -2.3885 1.00000 229 -2.3846 1.00000 230 -2.3354 1.00000 231 -2.3302 1.00000 232 -2.3232 1.00000 233 -2.2940 1.00000 234 -2.2701 1.00000 235 -2.2445 1.00000 236 -2.1967 1.00000 237 -2.1871 1.00000 238 -2.1833 1.00000 239 -2.1799 1.00000 240 -2.1772 1.00000 241 -2.1754 1.00000 242 -2.1719 1.00000 243 -2.0997 1.00000 244 -2.0947 1.00000 245 -2.0924 1.00000 246 -2.0809 1.00000 247 -2.0583 1.00000 248 -1.9834 1.00000 249 -1.8134 1.00000 250 -1.8028 1.00000 251 -1.7967 1.00000 252 -1.7930 1.00000 253 -1.7925 1.00000 254 -1.7869 1.00000 255 -1.7537 1.00000 256 -1.7357 1.00000 257 -1.7187 1.00000 258 -1.7146 1.00000 259 -1.7110 1.00000 260 -1.7084 1.00000 261 -1.7069 1.00000 262 -1.7022 1.00000 263 -1.6807 1.00000 264 -1.6800 1.00000 265 -1.6765 1.00000 266 -1.6731 1.00000 267 -1.6714 1.00000 268 -1.6654 1.00000 269 -1.5085 1.00000 270 -1.5036 1.00000 271 -1.4991 1.00000 272 -1.4938 1.00000 273 -1.4929 1.00000 274 -1.4892 1.00000 275 -1.4398 1.00000 276 -1.4354 1.00000 277 -1.4340 1.00000 278 -1.4262 1.00000 279 -1.4221 1.00000 280 -1.3941 1.00000 281 -1.3865 1.00000 282 -1.3799 1.00000 283 -1.3788 1.00000 284 -1.3720 1.00000 285 -1.3584 1.00000 286 -1.3506 1.00000 287 -1.3428 1.00000 288 -1.2461 1.00000 289 -1.2292 1.00000 290 -1.2257 1.00000 291 -1.2210 1.00000 292 -1.2162 1.00000 293 -1.2106 1.00000 294 -1.2047 1.00000 295 -1.1112 1.00000 296 -1.1077 1.00000 297 -1.1043 1.00000 298 -0.9309 1.00000 299 -0.9236 1.00000 300 -0.9017 1.00000 301 -0.7065 1.00000 302 -0.7023 1.00000 303 -0.6990 1.00000 304 -0.6984 1.00000 305 -0.6953 1.00000 306 -0.6939 1.00000 307 -0.6341 1.00000 308 -0.6300 1.00000 309 -0.5528 1.00000 310 -0.5079 1.00000 311 -0.5033 1.00000 312 -0.4997 1.00000 313 -0.4972 1.00000 314 -0.4862 1.00000 315 -0.4494 1.00000 316 -0.3851 1.00000 317 -0.3751 1.00000 318 -0.3513 1.00000 319 -0.2992 1.00057 320 -0.2973 1.00069 321 -0.2957 1.00079 322 -0.1925 0.88008 323 -0.1799 0.71667 324 -0.1356 0.07154 325 -0.1346 0.06272 326 -0.1306 0.03339 327 -0.1283 0.01944 328 -0.1259 0.00664 329 -0.1234 -0.00456 330 -0.1213 -0.01235 331 -0.1199 -0.01663 332 -0.1187 -0.02002 333 -0.1115 -0.03271 334 -0.1090 -0.03457 335 -0.1040 -0.03535 336 -0.0650 -0.00719 337 -0.0644 -0.00692 338 -0.0611 -0.00552 339 0.0824 -0.00000 340 0.0941 -0.00000 341 0.1004 -0.00000 342 0.1105 -0.00000 343 0.1128 -0.00000 344 0.1141 -0.00000 345 0.1165 -0.00000 346 0.1187 -0.00000 347 0.1315 -0.00000 348 0.1346 -0.00000 349 0.1380 -0.00000 350 0.1384 -0.00000 351 0.1418 -0.00000 352 0.1435 -0.00000 353 0.2160 -0.00000 354 0.4209 -0.00000 355 0.4230 -0.00000 356 0.4242 -0.00000 357 0.4471 -0.00000 358 0.4479 -0.00000 359 0.4493 -0.00000 360 0.4970 -0.00000 361 0.7204 -0.00000 362 0.7857 -0.00000 363 0.8146 -0.00000 364 0.9082 -0.00000 365 1.9019 0.00000 366 1.9035 0.00000 367 1.9042 0.00000 368 1.9049 0.00000 369 1.9063 0.00000 370 1.9070 0.00000 371 2.1862 0.00000 372 2.1953 0.00000 373 2.2099 0.00000 374 2.2182 0.00000 375 2.2222 0.00000 376 2.2308 0.00000 377 2.2493 0.00000 378 2.2631 0.00000 379 2.3495 0.00000 380 2.4302 0.00000 381 2.4379 0.00000 382 2.4437 0.00000 383 2.4446 0.00000 384 2.4562 0.00000 385 2.4966 0.00000 386 2.5684 0.00000 387 2.5757 0.00000 388 2.5820 0.00000 389 2.9120 0.00000 390 2.9145 0.00000 391 2.9276 0.00000 392 3.5111 0.00000 393 3.5434 0.00000 394 3.5477 0.00000 395 3.5664 0.00000 396 3.5837 0.00000 397 3.6174 0.00000 398 4.0145 0.00000 399 4.4324 0.00000 400 4.5006 0.00000 401 4.5169 0.00000 402 4.5324 0.00000 403 4.6032 0.00000 404 4.6242 0.00000 405 4.7228 0.00000 406 5.1179 0.00000 407 5.2200 0.00000 408 5.3564 0.00000 409 5.3902 0.00000 410 5.4064 0.00000 411 5.4276 0.00000 412 5.4531 0.00000 413 5.4602 0.00000 414 5.5019 0.00000 415 5.8073 0.00000 416 5.8624 0.00000 417 5.8670 0.00000 418 5.8982 0.00000 419 5.9735 0.00000 420 5.9777 0.00000 421 5.9950 0.00000 422 6.1021 0.00000 423 6.1980 0.00000 424 6.2776 0.00000 425 6.3618 0.00000 426 6.3994 0.00000 427 6.4127 0.00000 428 6.4499 0.00000 429 6.4587 0.00000 430 6.5752 0.00000 431 6.6114 0.00000 432 6.6649 0.00000 433 6.7383 0.00000 434 6.7669 0.00000 435 6.7753 0.00000 436 6.8073 0.00000 437 6.9371 0.00000 438 7.1006 0.00000 439 7.1334 0.00000 440 7.1882 0.00000 441 7.2222 0.00000 442 7.2349 0.00000 443 7.2676 0.00000 444 7.2859 0.00000 445 7.3441 0.00000 446 7.3850 0.00000 447 7.4139 0.00000 448 7.4342 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0834 1.00000 2 -21.1837 1.00000 3 -20.8210 1.00000 4 -19.3503 1.00000 5 -12.1206 1.00000 6 -9.5219 1.00000 7 -9.1708 1.00000 8 -8.8384 1.00000 9 -8.6492 1.00000 10 -8.2288 1.00000 11 -8.2271 1.00000 12 -8.1617 1.00000 13 -7.5537 1.00000 14 -7.4732 1.00000 15 -7.3389 1.00000 16 -7.3363 1.00000 17 -7.2098 1.00000 18 -7.0416 1.00000 19 -7.0113 1.00000 20 -7.0031 1.00000 21 -6.9954 1.00000 22 -6.9909 1.00000 23 -6.8236 1.00000 24 -6.8209 1.00000 25 -6.7671 1.00000 26 -6.6657 1.00000 27 -6.6648 1.00000 28 -6.6335 1.00000 29 -6.6248 1.00000 30 -6.5988 1.00000 31 -6.5971 1.00000 32 -6.4980 1.00000 33 -6.4932 1.00000 34 -6.4628 1.00000 35 -6.3842 1.00000 36 -6.3814 1.00000 37 -6.3758 1.00000 38 -6.2764 1.00000 39 -6.2662 1.00000 40 -6.2633 1.00000 41 -6.2391 1.00000 42 -6.2349 1.00000 43 -6.1821 1.00000 44 -6.1273 1.00000 45 -6.1224 1.00000 46 -6.1135 1.00000 47 -6.0757 1.00000 48 -6.0227 1.00000 49 -6.0149 1.00000 50 -5.9528 1.00000 51 -5.9509 1.00000 52 -5.9263 1.00000 53 -5.9221 1.00000 54 -5.9024 1.00000 55 -5.8984 1.00000 56 -5.8898 1.00000 57 -5.8768 1.00000 58 -5.8636 1.00000 59 -5.8611 1.00000 60 -5.8539 1.00000 61 -5.8485 1.00000 62 -5.8455 1.00000 63 -5.8409 1.00000 64 -5.7657 1.00000 65 -5.7642 1.00000 66 -5.6938 1.00000 67 -5.6907 1.00000 68 -5.6368 1.00000 69 -5.6041 1.00000 70 -5.5947 1.00000 71 -5.5207 1.00000 72 -5.5153 1.00000 73 -5.5040 1.00000 74 -5.5007 1.00000 75 -5.4358 1.00000 76 -5.4342 1.00000 77 -5.3272 1.00000 78 -5.3124 1.00000 79 -5.2555 1.00000 80 -5.2014 1.00000 81 -5.1862 1.00000 82 -5.1349 1.00000 83 -5.1330 1.00000 84 -5.0895 1.00000 85 -5.0747 1.00000 86 -5.0459 1.00000 87 -4.9855 1.00000 88 -4.9771 1.00000 89 -4.9615 1.00000 90 -4.9544 1.00000 91 -4.9186 1.00000 92 -4.9150 1.00000 93 -4.8950 1.00000 94 -4.8764 1.00000 95 -4.8481 1.00000 96 -4.7944 1.00000 97 -4.7897 1.00000 98 -4.7367 1.00000 99 -4.7276 1.00000 100 -4.6884 1.00000 101 -4.6850 1.00000 102 -4.6649 1.00000 103 -4.6578 1.00000 104 -4.6499 1.00000 105 -4.6157 1.00000 106 -4.6113 1.00000 107 -4.5419 1.00000 108 -4.5339 1.00000 109 -4.5201 1.00000 110 -4.5033 1.00000 111 -4.4778 1.00000 112 -4.4644 1.00000 113 -4.4465 1.00000 114 -4.4154 1.00000 115 -4.4076 1.00000 116 -4.3732 1.00000 117 -4.2788 1.00000 118 -4.2769 1.00000 119 -4.2652 1.00000 120 -4.2360 1.00000 121 -4.2301 1.00000 122 -4.1713 1.00000 123 -4.1596 1.00000 124 -4.0899 1.00000 125 -4.0769 1.00000 126 -4.0738 1.00000 127 -4.0676 1.00000 128 -4.0383 1.00000 129 -4.0321 1.00000 130 -3.9896 1.00000 131 -3.9742 1.00000 132 -3.9660 1.00000 133 -3.9637 1.00000 134 -3.9529 1.00000 135 -3.9221 1.00000 136 -3.8960 1.00000 137 -3.8936 1.00000 138 -3.8730 1.00000 139 -3.8652 1.00000 140 -3.8453 1.00000 141 -3.8417 1.00000 142 -3.8173 1.00000 143 -3.7965 1.00000 144 -3.7786 1.00000 145 -3.7318 1.00000 146 -3.6835 1.00000 147 -3.6789 1.00000 148 -3.6684 1.00000 149 -3.6638 1.00000 150 -3.6556 1.00000 151 -3.6477 1.00000 152 -3.6252 1.00000 153 -3.6105 1.00000 154 -3.5776 1.00000 155 -3.5769 1.00000 156 -3.5621 1.00000 157 -3.5404 1.00000 158 -3.5315 1.00000 159 -3.5053 1.00000 160 -3.5008 1.00000 161 -3.4606 1.00000 162 -3.4562 1.00000 163 -3.4532 1.00000 164 -3.4502 1.00000 165 -3.4413 1.00000 166 -3.4288 1.00000 167 -3.4045 1.00000 168 -3.3922 1.00000 169 -3.3820 1.00000 170 -3.3413 1.00000 171 -3.3368 1.00000 172 -3.3239 1.00000 173 -3.3103 1.00000 174 -3.3035 1.00000 175 -3.2895 1.00000 176 -3.2821 1.00000 177 -3.2710 1.00000 178 -3.2590 1.00000 179 -3.2527 1.00000 180 -3.2395 1.00000 181 -3.2187 1.00000 182 -3.1924 1.00000 183 -3.1726 1.00000 184 -3.1556 1.00000 185 -3.1465 1.00000 186 -3.1342 1.00000 187 -3.1310 1.00000 188 -3.1234 1.00000 189 -3.1051 1.00000 190 -3.0998 1.00000 191 -3.0921 1.00000 192 -3.0895 1.00000 193 -3.0856 1.00000 194 -3.0664 1.00000 195 -3.0595 1.00000 196 -3.0516 1.00000 197 -3.0296 1.00000 198 -2.9890 1.00000 199 -2.9758 1.00000 200 -2.9215 1.00000 201 -2.9010 1.00000 202 -2.8767 1.00000 203 -2.8540 1.00000 204 -2.8118 1.00000 205 -2.7974 1.00000 206 -2.7842 1.00000 207 -2.7805 1.00000 208 -2.7574 1.00000 209 -2.7051 1.00000 210 -2.6864 1.00000 211 -2.6713 1.00000 212 -2.6685 1.00000 213 -2.6642 1.00000 214 -2.6427 1.00000 215 -2.5152 1.00000 216 -2.5042 1.00000 217 -2.5005 1.00000 218 -2.4940 1.00000 219 -2.4779 1.00000 220 -2.4515 1.00000 221 -2.3728 1.00000 222 -2.3390 1.00000 223 -2.3356 1.00000 224 -2.3334 1.00000 225 -2.3290 1.00000 226 -2.3259 1.00000 227 -2.3203 1.00000 228 -2.3159 1.00000 229 -2.3023 1.00000 230 -2.2942 1.00000 231 -2.2835 1.00000 232 -2.2571 1.00000 233 -2.2407 1.00000 234 -2.2321 1.00000 235 -2.2164 1.00000 236 -2.2088 1.00000 237 -2.1857 1.00000 238 -2.1307 1.00000 239 -2.1289 1.00000 240 -2.1114 1.00000 241 -2.0968 1.00000 242 -2.0620 1.00000 243 -2.0545 1.00000 244 -2.0351 1.00000 245 -1.9823 1.00000 246 -1.9480 1.00000 247 -1.9214 1.00000 248 -1.9010 1.00000 249 -1.8857 1.00000 250 -1.8726 1.00000 251 -1.8567 1.00000 252 -1.8476 1.00000 253 -1.7670 1.00000 254 -1.7600 1.00000 255 -1.7402 1.00000 256 -1.7136 1.00000 257 -1.6671 1.00000 258 -1.6651 1.00000 259 -1.5785 1.00000 260 -1.5623 1.00000 261 -1.5573 1.00000 262 -1.5336 1.00000 263 -1.5311 1.00000 264 -1.5160 1.00000 265 -1.5129 1.00000 266 -1.4696 1.00000 267 -1.4609 1.00000 268 -1.3884 1.00000 269 -1.3733 1.00000 270 -1.3532 1.00000 271 -1.3488 1.00000 272 -1.3447 1.00000 273 -1.3328 1.00000 274 -1.3005 1.00000 275 -1.2902 1.00000 276 -1.2728 1.00000 277 -1.2675 1.00000 278 -1.2644 1.00000 279 -1.2606 1.00000 280 -1.2500 1.00000 281 -1.2282 1.00000 282 -1.2191 1.00000 283 -1.2128 1.00000 284 -1.1800 1.00000 285 -1.1672 1.00000 286 -1.1416 1.00000 287 -1.1346 1.00000 288 -1.1120 1.00000 289 -1.0990 1.00000 290 -1.0620 1.00000 291 -1.0576 1.00000 292 -1.0168 1.00000 293 -0.9984 1.00000 294 -0.9974 1.00000 295 -0.9955 1.00000 296 -0.9851 1.00000 297 -0.9597 1.00000 298 -0.8357 1.00000 299 -0.8328 1.00000 300 -0.7955 1.00000 301 -0.7828 1.00000 302 -0.7760 1.00000 303 -0.7684 1.00000 304 -0.7413 1.00000 305 -0.7222 1.00000 306 -0.7131 1.00000 307 -0.6663 1.00000 308 -0.6566 1.00000 309 -0.6393 1.00000 310 -0.6069 1.00000 311 -0.5943 1.00000 312 -0.5920 1.00000 313 -0.5827 1.00000 314 -0.5417 1.00000 315 -0.5299 1.00000 316 -0.5263 1.00000 317 -0.4799 1.00000 318 -0.4789 1.00000 319 -0.4711 1.00000 320 -0.4643 1.00000 321 -0.4141 1.00000 322 -0.4077 1.00000 323 -0.3762 1.00000 324 -0.3742 1.00000 325 -0.3547 1.00000 326 -0.3505 1.00000 327 -0.3476 1.00000 328 -0.3316 1.00002 329 -0.3301 1.00002 330 -0.2988 1.00059 331 -0.2936 1.00096 332 -0.2851 1.00203 333 -0.2826 1.00248 334 -0.2800 1.00306 335 -0.2670 1.00776 336 -0.2581 1.01329 337 -0.1765 0.66396 338 -0.1575 0.34870 339 -0.1543 0.29832 340 -0.1508 0.24650 341 -0.1013 -0.03457 342 -0.0963 -0.03158 343 -0.0902 -0.02641 344 -0.0819 -0.01883 345 -0.0809 -0.01800 346 -0.0778 -0.01536 347 -0.0506 -0.00249 348 -0.0480 -0.00202 349 0.0756 -0.00000 350 0.1041 -0.00000 351 0.1131 -0.00000 352 0.1379 -0.00000 353 0.1406 -0.00000 354 0.1687 -0.00000 355 0.1723 -0.00000 356 0.1838 -0.00000 357 0.3747 -0.00000 358 0.4889 -0.00000 359 0.5113 -0.00000 360 0.5125 -0.00000 361 0.5932 -0.00000 362 0.6340 -0.00000 363 0.6768 -0.00000 364 0.6949 -0.00000 365 0.7216 -0.00000 366 0.8891 -0.00000 367 1.3402 0.00000 368 1.4525 0.00000 369 1.4569 0.00000 370 1.5605 0.00000 371 1.6268 0.00000 372 1.7262 0.00000 373 1.7659 0.00000 374 1.8210 0.00000 375 1.8234 0.00000 376 1.9405 0.00000 377 1.9790 0.00000 378 2.1470 0.00000 379 2.1590 0.00000 380 2.3300 0.00000 381 2.3441 0.00000 382 2.7977 0.00000 383 2.8135 0.00000 384 2.8339 0.00000 385 2.8685 0.00000 386 3.0490 0.00000 387 3.1201 0.00000 388 3.3662 0.00000 389 3.3684 0.00000 390 3.3931 0.00000 391 3.4183 0.00000 392 3.8004 0.00000 393 3.8515 0.00000 394 3.9457 0.00000 395 4.0280 0.00000 396 4.0725 0.00000 397 4.1330 0.00000 398 4.1520 0.00000 399 4.2060 0.00000 400 4.3019 0.00000 401 4.3128 0.00000 402 4.7402 0.00000 403 5.0722 0.00000 404 5.0987 0.00000 405 5.1014 0.00000 406 5.2688 0.00000 407 5.3027 0.00000 408 5.3505 0.00000 409 5.4436 0.00000 410 5.4656 0.00000 411 5.4966 0.00000 412 5.5526 0.00000 413 5.5860 0.00000 414 5.7208 0.00000 415 5.7886 0.00000 416 5.8012 0.00000 417 5.8772 0.00000 418 5.9114 0.00000 419 5.9562 0.00000 420 5.9839 0.00000 421 6.0192 0.00000 422 6.0280 0.00000 423 6.0359 0.00000 424 6.0465 0.00000 425 6.0519 0.00000 426 6.1122 0.00000 427 6.1316 0.00000 428 6.1807 0.00000 429 6.3085 0.00000 430 6.3794 0.00000 431 6.3989 0.00000 432 6.6215 0.00000 433 6.6578 0.00000 434 6.7025 0.00000 435 6.7503 0.00000 436 6.7979 0.00000 437 6.8190 0.00000 438 6.8390 0.00000 439 6.8599 0.00000 440 6.8742 0.00000 441 6.8843 0.00000 442 6.9117 0.00000 443 6.9870 0.00000 444 7.0075 0.00000 445 7.0449 0.00000 446 7.0825 0.00000 447 7.1144 0.00000 448 7.2504 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0834 1.00000 2 -21.1837 1.00000 3 -20.8210 1.00000 4 -19.3503 1.00000 5 -12.1206 1.00000 6 -9.5218 1.00000 7 -9.1707 1.00000 8 -8.8376 1.00000 9 -8.6500 1.00000 10 -8.2287 1.00000 11 -8.2273 1.00000 12 -8.1616 1.00000 13 -7.5497 1.00000 14 -7.4780 1.00000 15 -7.3395 1.00000 16 -7.3370 1.00000 17 -7.2087 1.00000 18 -7.0412 1.00000 19 -7.0113 1.00000 20 -7.0022 1.00000 21 -6.9958 1.00000 22 -6.9891 1.00000 23 -6.8235 1.00000 24 -6.8215 1.00000 25 -6.7670 1.00000 26 -6.6659 1.00000 27 -6.6644 1.00000 28 -6.6318 1.00000 29 -6.6270 1.00000 30 -6.5988 1.00000 31 -6.5975 1.00000 32 -6.4980 1.00000 33 -6.4926 1.00000 34 -6.4616 1.00000 35 -6.3837 1.00000 36 -6.3815 1.00000 37 -6.3747 1.00000 38 -6.2778 1.00000 39 -6.2643 1.00000 40 -6.2637 1.00000 41 -6.2386 1.00000 42 -6.2351 1.00000 43 -6.1869 1.00000 44 -6.1282 1.00000 45 -6.1233 1.00000 46 -6.1079 1.00000 47 -6.0671 1.00000 48 -6.0276 1.00000 49 -6.0127 1.00000 50 -5.9560 1.00000 51 -5.9526 1.00000 52 -5.9308 1.00000 53 -5.9235 1.00000 54 -5.9067 1.00000 55 -5.8989 1.00000 56 -5.8839 1.00000 57 -5.8738 1.00000 58 -5.8645 1.00000 59 -5.8618 1.00000 60 -5.8569 1.00000 61 -5.8468 1.00000 62 -5.8433 1.00000 63 -5.8417 1.00000 64 -5.7718 1.00000 65 -5.7638 1.00000 66 -5.6943 1.00000 67 -5.6920 1.00000 68 -5.6305 1.00000 69 -5.6081 1.00000 70 -5.5935 1.00000 71 -5.5241 1.00000 72 -5.5149 1.00000 73 -5.5047 1.00000 74 -5.5018 1.00000 75 -5.4365 1.00000 76 -5.4338 1.00000 77 -5.3391 1.00000 78 -5.3136 1.00000 79 -5.2566 1.00000 80 -5.1968 1.00000 81 -5.1728 1.00000 82 -5.1349 1.00000 83 -5.1315 1.00000 84 -5.0879 1.00000 85 -5.0825 1.00000 86 -5.0441 1.00000 87 -4.9853 1.00000 88 -4.9779 1.00000 89 -4.9594 1.00000 90 -4.9501 1.00000 91 -4.9160 1.00000 92 -4.9145 1.00000 93 -4.8924 1.00000 94 -4.8838 1.00000 95 -4.8433 1.00000 96 -4.7940 1.00000 97 -4.7891 1.00000 98 -4.7365 1.00000 99 -4.7284 1.00000 100 -4.6876 1.00000 101 -4.6853 1.00000 102 -4.6628 1.00000 103 -4.6564 1.00000 104 -4.6518 1.00000 105 -4.6148 1.00000 106 -4.6107 1.00000 107 -4.5394 1.00000 108 -4.5357 1.00000 109 -4.5221 1.00000 110 -4.4989 1.00000 111 -4.4823 1.00000 112 -4.4624 1.00000 113 -4.4447 1.00000 114 -4.4156 1.00000 115 -4.4093 1.00000 116 -4.3740 1.00000 117 -4.2792 1.00000 118 -4.2754 1.00000 119 -4.2626 1.00000 120 -4.2374 1.00000 121 -4.2328 1.00000 122 -4.1743 1.00000 123 -4.1607 1.00000 124 -4.0894 1.00000 125 -4.0782 1.00000 126 -4.0741 1.00000 127 -4.0733 1.00000 128 -4.0406 1.00000 129 -4.0313 1.00000 130 -3.9835 1.00000 131 -3.9768 1.00000 132 -3.9649 1.00000 133 -3.9630 1.00000 134 -3.9570 1.00000 135 -3.9260 1.00000 136 -3.8983 1.00000 137 -3.8922 1.00000 138 -3.8754 1.00000 139 -3.8649 1.00000 140 -3.8434 1.00000 141 -3.8416 1.00000 142 -3.8140 1.00000 143 -3.7867 1.00000 144 -3.7784 1.00000 145 -3.7342 1.00000 146 -3.6821 1.00000 147 -3.6776 1.00000 148 -3.6696 1.00000 149 -3.6658 1.00000 150 -3.6564 1.00000 151 -3.6484 1.00000 152 -3.6286 1.00000 153 -3.6159 1.00000 154 -3.5774 1.00000 155 -3.5700 1.00000 156 -3.5539 1.00000 157 -3.5366 1.00000 158 -3.5304 1.00000 159 -3.5077 1.00000 160 -3.4970 1.00000 161 -3.4619 1.00000 162 -3.4560 1.00000 163 -3.4544 1.00000 164 -3.4444 1.00000 165 -3.4401 1.00000 166 -3.4206 1.00000 167 -3.4037 1.00000 168 -3.3918 1.00000 169 -3.3851 1.00000 170 -3.3410 1.00000 171 -3.3326 1.00000 172 -3.3237 1.00000 173 -3.3077 1.00000 174 -3.2956 1.00000 175 -3.2896 1.00000 176 -3.2823 1.00000 177 -3.2689 1.00000 178 -3.2563 1.00000 179 -3.2506 1.00000 180 -3.2438 1.00000 181 -3.2120 1.00000 182 -3.1841 1.00000 183 -3.1710 1.00000 184 -3.1631 1.00000 185 -3.1494 1.00000 186 -3.1395 1.00000 187 -3.1342 1.00000 188 -3.1174 1.00000 189 -3.1118 1.00000 190 -3.0981 1.00000 191 -3.0932 1.00000 192 -3.0913 1.00000 193 -3.0876 1.00000 194 -3.0725 1.00000 195 -3.0628 1.00000 196 -3.0568 1.00000 197 -3.0247 1.00000 198 -3.0023 1.00000 199 -2.9885 1.00000 200 -2.9297 1.00000 201 -2.8867 1.00000 202 -2.8802 1.00000 203 -2.8616 1.00000 204 -2.8067 1.00000 205 -2.7993 1.00000 206 -2.7823 1.00000 207 -2.7788 1.00000 208 -2.7463 1.00000 209 -2.7402 1.00000 210 -2.6822 1.00000 211 -2.6722 1.00000 212 -2.6648 1.00000 213 -2.6517 1.00000 214 -2.6247 1.00000 215 -2.5243 1.00000 216 -2.5062 1.00000 217 -2.5021 1.00000 218 -2.4963 1.00000 219 -2.4923 1.00000 220 -2.4526 1.00000 221 -2.3722 1.00000 222 -2.3407 1.00000 223 -2.3370 1.00000 224 -2.3326 1.00000 225 -2.3308 1.00000 226 -2.3258 1.00000 227 -2.3217 1.00000 228 -2.3181 1.00000 229 -2.2988 1.00000 230 -2.2940 1.00000 231 -2.2778 1.00000 232 -2.2588 1.00000 233 -2.2412 1.00000 234 -2.2304 1.00000 235 -2.2197 1.00000 236 -2.2065 1.00000 237 -2.1761 1.00000 238 -2.1255 1.00000 239 -2.1193 1.00000 240 -2.1167 1.00000 241 -2.0942 1.00000 242 -2.0678 1.00000 243 -2.0537 1.00000 244 -2.0361 1.00000 245 -1.9681 1.00000 246 -1.9472 1.00000 247 -1.9206 1.00000 248 -1.9062 1.00000 249 -1.8893 1.00000 250 -1.8741 1.00000 251 -1.8554 1.00000 252 -1.8471 1.00000 253 -1.7698 1.00000 254 -1.7602 1.00000 255 -1.7406 1.00000 256 -1.7281 1.00000 257 -1.6669 1.00000 258 -1.6635 1.00000 259 -1.5810 1.00000 260 -1.5631 1.00000 261 -1.5595 1.00000 262 -1.5349 1.00000 263 -1.5273 1.00000 264 -1.5164 1.00000 265 -1.5139 1.00000 266 -1.4703 1.00000 267 -1.4571 1.00000 268 -1.3878 1.00000 269 -1.3706 1.00000 270 -1.3509 1.00000 271 -1.3485 1.00000 272 -1.3401 1.00000 273 -1.3301 1.00000 274 -1.3024 1.00000 275 -1.2902 1.00000 276 -1.2728 1.00000 277 -1.2685 1.00000 278 -1.2658 1.00000 279 -1.2610 1.00000 280 -1.2483 1.00000 281 -1.2282 1.00000 282 -1.2208 1.00000 283 -1.2065 1.00000 284 -1.1924 1.00000 285 -1.1646 1.00000 286 -1.1458 1.00000 287 -1.1350 1.00000 288 -1.1150 1.00000 289 -1.1029 1.00000 290 -1.0629 1.00000 291 -1.0571 1.00000 292 -1.0162 1.00000 293 -0.9987 1.00000 294 -0.9979 1.00000 295 -0.9886 1.00000 296 -0.9846 1.00000 297 -0.9610 1.00000 298 -0.8370 1.00000 299 -0.8309 1.00000 300 -0.7978 1.00000 301 -0.7836 1.00000 302 -0.7757 1.00000 303 -0.7695 1.00000 304 -0.7257 1.00000 305 -0.7217 1.00000 306 -0.7155 1.00000 307 -0.6667 1.00000 308 -0.6564 1.00000 309 -0.6416 1.00000 310 -0.6065 1.00000 311 -0.5961 1.00000 312 -0.5922 1.00000 313 -0.5746 1.00000 314 -0.5421 1.00000 315 -0.5296 1.00000 316 -0.5266 1.00000 317 -0.4858 1.00000 318 -0.4745 1.00000 319 -0.4734 1.00000 320 -0.4609 1.00000 321 -0.4159 1.00000 322 -0.4092 1.00000 323 -0.3797 1.00000 324 -0.3734 1.00000 325 -0.3530 1.00000 326 -0.3501 1.00000 327 -0.3449 1.00000 328 -0.3328 1.00001 329 -0.3295 1.00002 330 -0.2999 1.00053 331 -0.2926 1.00106 332 -0.2880 1.00159 333 -0.2830 1.00241 334 -0.2795 1.00318 335 -0.2701 1.00633 336 -0.2552 1.01553 337 -0.1790 0.70322 338 -0.1594 0.38033 339 -0.1550 0.30989 340 -0.1503 0.24077 341 -0.1022 -0.03491 342 -0.0968 -0.03196 343 -0.0908 -0.02694 344 -0.0849 -0.02151 345 -0.0829 -0.01972 346 -0.0768 -0.01464 347 -0.0501 -0.00240 348 -0.0480 -0.00202 349 0.0729 -0.00000 350 0.1029 -0.00000 351 0.1136 -0.00000 352 0.1406 -0.00000 353 0.1434 -0.00000 354 0.1696 -0.00000 355 0.1732 -0.00000 356 0.1843 -0.00000 357 0.3764 -0.00000 358 0.4900 -0.00000 359 0.5106 -0.00000 360 0.5140 -0.00000 361 0.6021 -0.00000 362 0.6318 -0.00000 363 0.6908 -0.00000 364 0.6980 -0.00000 365 0.7389 -0.00000 366 0.8727 -0.00000 367 1.3344 0.00000 368 1.4525 0.00000 369 1.4544 0.00000 370 1.5569 0.00000 371 1.6184 0.00000 372 1.7243 0.00000 373 1.7684 0.00000 374 1.8202 0.00000 375 1.8220 0.00000 376 1.9356 0.00000 377 1.9954 0.00000 378 2.1452 0.00000 379 2.1561 0.00000 380 2.3285 0.00000 381 2.3399 0.00000 382 2.7998 0.00000 383 2.8140 0.00000 384 2.8359 0.00000 385 2.8665 0.00000 386 3.0448 0.00000 387 3.1109 0.00000 388 3.3666 0.00000 389 3.3687 0.00000 390 3.3867 0.00000 391 3.4259 0.00000 392 3.8113 0.00000 393 3.8477 0.00000 394 3.9658 0.00000 395 4.0266 0.00000 396 4.0900 0.00000 397 4.0979 0.00000 398 4.1557 0.00000 399 4.1859 0.00000 400 4.3000 0.00000 401 4.3181 0.00000 402 4.7891 0.00000 403 5.0563 0.00000 404 5.0976 0.00000 405 5.1023 0.00000 406 5.2574 0.00000 407 5.3118 0.00000 408 5.3584 0.00000 409 5.4466 0.00000 410 5.4851 0.00000 411 5.5125 0.00000 412 5.5381 0.00000 413 5.5622 0.00000 414 5.6527 0.00000 415 5.7827 0.00000 416 5.8014 0.00000 417 5.8375 0.00000 418 5.8950 0.00000 419 5.9542 0.00000 420 5.9867 0.00000 421 6.0179 0.00000 422 6.0326 0.00000 423 6.0365 0.00000 424 6.0426 0.00000 425 6.1080 0.00000 426 6.1260 0.00000 427 6.1506 0.00000 428 6.2327 0.00000 429 6.3146 0.00000 430 6.3647 0.00000 431 6.4014 0.00000 432 6.5995 0.00000 433 6.6525 0.00000 434 6.7091 0.00000 435 6.7747 0.00000 436 6.7842 0.00000 437 6.8088 0.00000 438 6.8384 0.00000 439 6.8641 0.00000 440 6.8854 0.00000 441 6.9102 0.00000 442 6.9378 0.00000 443 6.9891 0.00000 444 7.0390 0.00000 445 7.0668 0.00000 446 7.1034 0.00000 447 7.1712 0.00000 448 7.2512 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0834 1.00000 2 -21.1837 1.00000 3 -20.8210 1.00000 4 -19.3503 1.00000 5 -12.1206 1.00000 6 -9.5221 1.00000 7 -9.1709 1.00000 8 -8.8385 1.00000 9 -8.6489 1.00000 10 -8.2287 1.00000 11 -8.2268 1.00000 12 -8.1615 1.00000 13 -7.5542 1.00000 14 -7.4718 1.00000 15 -7.3371 1.00000 16 -7.3363 1.00000 17 -7.2128 1.00000 18 -7.0409 1.00000 19 -7.0117 1.00000 20 -7.0056 1.00000 21 -6.9977 1.00000 22 -6.9909 1.00000 23 -6.8226 1.00000 24 -6.8201 1.00000 25 -6.7670 1.00000 26 -6.6660 1.00000 27 -6.6647 1.00000 28 -6.6332 1.00000 29 -6.6236 1.00000 30 -6.5971 1.00000 31 -6.5963 1.00000 32 -6.4985 1.00000 33 -6.4938 1.00000 34 -6.4631 1.00000 35 -6.3845 1.00000 36 -6.3825 1.00000 37 -6.3771 1.00000 38 -6.2747 1.00000 39 -6.2668 1.00000 40 -6.2644 1.00000 41 -6.2385 1.00000 42 -6.2352 1.00000 43 -6.1811 1.00000 44 -6.1283 1.00000 45 -6.1260 1.00000 46 -6.1079 1.00000 47 -6.0671 1.00000 48 -6.0263 1.00000 49 -6.0150 1.00000 50 -5.9498 1.00000 51 -5.9486 1.00000 52 -5.9306 1.00000 53 -5.9213 1.00000 54 -5.9070 1.00000 55 -5.8994 1.00000 56 -5.8795 1.00000 57 -5.8747 1.00000 58 -5.8627 1.00000 59 -5.8592 1.00000 60 -5.8583 1.00000 61 -5.8474 1.00000 62 -5.8457 1.00000 63 -5.8435 1.00000 64 -5.7711 1.00000 65 -5.7643 1.00000 66 -5.6945 1.00000 67 -5.6918 1.00000 68 -5.6309 1.00000 69 -5.6092 1.00000 70 -5.5945 1.00000 71 -5.5229 1.00000 72 -5.5138 1.00000 73 -5.5047 1.00000 74 -5.5023 1.00000 75 -5.4387 1.00000 76 -5.4357 1.00000 77 -5.3375 1.00000 78 -5.3111 1.00000 79 -5.2620 1.00000 80 -5.1999 1.00000 81 -5.1705 1.00000 82 -5.1356 1.00000 83 -5.1232 1.00000 84 -5.0840 1.00000 85 -5.0809 1.00000 86 -5.0510 1.00000 87 -4.9848 1.00000 88 -4.9744 1.00000 89 -4.9627 1.00000 90 -4.9486 1.00000 91 -4.9200 1.00000 92 -4.9136 1.00000 93 -4.8890 1.00000 94 -4.8813 1.00000 95 -4.8579 1.00000 96 -4.7940 1.00000 97 -4.7865 1.00000 98 -4.7341 1.00000 99 -4.7237 1.00000 100 -4.6916 1.00000 101 -4.6820 1.00000 102 -4.6630 1.00000 103 -4.6554 1.00000 104 -4.6515 1.00000 105 -4.6264 1.00000 106 -4.6141 1.00000 107 -4.5360 1.00000 108 -4.5330 1.00000 109 -4.5197 1.00000 110 -4.4998 1.00000 111 -4.4851 1.00000 112 -4.4609 1.00000 113 -4.4380 1.00000 114 -4.4161 1.00000 115 -4.4132 1.00000 116 -4.3748 1.00000 117 -4.2827 1.00000 118 -4.2766 1.00000 119 -4.2749 1.00000 120 -4.2357 1.00000 121 -4.2261 1.00000 122 -4.1645 1.00000 123 -4.1533 1.00000 124 -4.0935 1.00000 125 -4.0787 1.00000 126 -4.0697 1.00000 127 -4.0631 1.00000 128 -4.0406 1.00000 129 -4.0337 1.00000 130 -3.9861 1.00000 131 -3.9694 1.00000 132 -3.9648 1.00000 133 -3.9547 1.00000 134 -3.9489 1.00000 135 -3.9167 1.00000 136 -3.9009 1.00000 137 -3.8944 1.00000 138 -3.8818 1.00000 139 -3.8698 1.00000 140 -3.8509 1.00000 141 -3.8454 1.00000 142 -3.8182 1.00000 143 -3.7958 1.00000 144 -3.7736 1.00000 145 -3.7341 1.00000 146 -3.6810 1.00000 147 -3.6701 1.00000 148 -3.6696 1.00000 149 -3.6602 1.00000 150 -3.6556 1.00000 151 -3.6475 1.00000 152 -3.6254 1.00000 153 -3.5974 1.00000 154 -3.5768 1.00000 155 -3.5702 1.00000 156 -3.5526 1.00000 157 -3.5443 1.00000 158 -3.5395 1.00000 159 -3.5076 1.00000 160 -3.5004 1.00000 161 -3.4690 1.00000 162 -3.4661 1.00000 163 -3.4589 1.00000 164 -3.4536 1.00000 165 -3.4448 1.00000 166 -3.4247 1.00000 167 -3.4177 1.00000 168 -3.4112 1.00000 169 -3.3919 1.00000 170 -3.3468 1.00000 171 -3.3348 1.00000 172 -3.3212 1.00000 173 -3.3150 1.00000 174 -3.3059 1.00000 175 -3.2982 1.00000 176 -3.2857 1.00000 177 -3.2806 1.00000 178 -3.2605 1.00000 179 -3.2548 1.00000 180 -3.2480 1.00000 181 -3.2012 1.00000 182 -3.1835 1.00000 183 -3.1750 1.00000 184 -3.1694 1.00000 185 -3.1462 1.00000 186 -3.1371 1.00000 187 -3.1335 1.00000 188 -3.1074 1.00000 189 -3.0980 1.00000 190 -3.0946 1.00000 191 -3.0853 1.00000 192 -3.0781 1.00000 193 -3.0725 1.00000 194 -3.0684 1.00000 195 -3.0613 1.00000 196 -3.0508 1.00000 197 -3.0301 1.00000 198 -2.9886 1.00000 199 -2.9654 1.00000 200 -2.9222 1.00000 201 -2.8942 1.00000 202 -2.8912 1.00000 203 -2.8456 1.00000 204 -2.8039 1.00000 205 -2.7978 1.00000 206 -2.7913 1.00000 207 -2.7769 1.00000 208 -2.7604 1.00000 209 -2.7335 1.00000 210 -2.6839 1.00000 211 -2.6779 1.00000 212 -2.6682 1.00000 213 -2.6586 1.00000 214 -2.6285 1.00000 215 -2.5197 1.00000 216 -2.5111 1.00000 217 -2.5006 1.00000 218 -2.4987 1.00000 219 -2.4765 1.00000 220 -2.4527 1.00000 221 -2.3636 1.00000 222 -2.3401 1.00000 223 -2.3378 1.00000 224 -2.3348 1.00000 225 -2.3320 1.00000 226 -2.3266 1.00000 227 -2.3164 1.00000 228 -2.3128 1.00000 229 -2.3048 1.00000 230 -2.2976 1.00000 231 -2.2764 1.00000 232 -2.2573 1.00000 233 -2.2322 1.00000 234 -2.2268 1.00000 235 -2.2183 1.00000 236 -2.2022 1.00000 237 -2.1935 1.00000 238 -2.1342 1.00000 239 -2.1171 1.00000 240 -2.1100 1.00000 241 -2.1058 1.00000 242 -2.0685 1.00000 243 -2.0498 1.00000 244 -2.0401 1.00000 245 -1.9661 1.00000 246 -1.9505 1.00000 247 -1.9200 1.00000 248 -1.9115 1.00000 249 -1.8770 1.00000 250 -1.8662 1.00000 251 -1.8597 1.00000 252 -1.8478 1.00000 253 -1.7665 1.00000 254 -1.7586 1.00000 255 -1.7409 1.00000 256 -1.7282 1.00000 257 -1.6647 1.00000 258 -1.6630 1.00000 259 -1.5750 1.00000 260 -1.5682 1.00000 261 -1.5636 1.00000 262 -1.5351 1.00000 263 -1.5318 1.00000 264 -1.5161 1.00000 265 -1.5110 1.00000 266 -1.4708 1.00000 267 -1.4561 1.00000 268 -1.3863 1.00000 269 -1.3690 1.00000 270 -1.3566 1.00000 271 -1.3497 1.00000 272 -1.3451 1.00000 273 -1.3373 1.00000 274 -1.2945 1.00000 275 -1.2927 1.00000 276 -1.2761 1.00000 277 -1.2669 1.00000 278 -1.2637 1.00000 279 -1.2552 1.00000 280 -1.2501 1.00000 281 -1.2243 1.00000 282 -1.2185 1.00000 283 -1.2126 1.00000 284 -1.1891 1.00000 285 -1.1664 1.00000 286 -1.1505 1.00000 287 -1.1343 1.00000 288 -1.1155 1.00000 289 -1.0948 1.00000 290 -1.0603 1.00000 291 -1.0572 1.00000 292 -1.0112 1.00000 293 -1.0004 1.00000 294 -0.9962 1.00000 295 -0.9894 1.00000 296 -0.9820 1.00000 297 -0.9680 1.00000 298 -0.8343 1.00000 299 -0.8311 1.00000 300 -0.8073 1.00000 301 -0.7864 1.00000 302 -0.7759 1.00000 303 -0.7713 1.00000 304 -0.7309 1.00000 305 -0.7245 1.00000 306 -0.7122 1.00000 307 -0.6687 1.00000 308 -0.6575 1.00000 309 -0.6367 1.00000 310 -0.6069 1.00000 311 -0.5951 1.00000 312 -0.5930 1.00000 313 -0.5753 1.00000 314 -0.5425 1.00000 315 -0.5300 1.00000 316 -0.5267 1.00000 317 -0.4809 1.00000 318 -0.4774 1.00000 319 -0.4716 1.00000 320 -0.4666 1.00000 321 -0.4176 1.00000 322 -0.4082 1.00000 323 -0.3775 1.00000 324 -0.3743 1.00000 325 -0.3557 1.00000 326 -0.3519 1.00000 327 -0.3468 1.00000 328 -0.3383 1.00001 329 -0.3291 1.00002 330 -0.2985 1.00061 331 -0.2938 1.00094 332 -0.2849 1.00206 333 -0.2817 1.00266 334 -0.2712 1.00585 335 -0.2635 1.00971 336 -0.2533 1.01705 337 -0.1701 0.56021 338 -0.1549 0.30888 339 -0.1523 0.26931 340 -0.1449 0.16870 341 -0.0968 -0.03190 342 -0.0928 -0.02869 343 -0.0841 -0.02078 344 -0.0817 -0.01869 345 -0.0797 -0.01699 346 -0.0780 -0.01557 347 -0.0498 -0.00234 348 -0.0482 -0.00205 349 0.0805 -0.00000 350 0.1010 -0.00000 351 0.1134 -0.00000 352 0.1323 -0.00000 353 0.1326 -0.00000 354 0.1651 -0.00000 355 0.1675 -0.00000 356 0.1840 -0.00000 357 0.3747 -0.00000 358 0.4943 -0.00000 359 0.5115 -0.00000 360 0.5123 -0.00000 361 0.5892 -0.00000 362 0.6348 -0.00000 363 0.6865 -0.00000 364 0.7019 -0.00000 365 0.7465 -0.00000 366 0.8674 -0.00000 367 1.3340 0.00000 368 1.4514 0.00000 369 1.4610 0.00000 370 1.5467 0.00000 371 1.6217 0.00000 372 1.7315 0.00000 373 1.7574 0.00000 374 1.8193 0.00000 375 1.8218 0.00000 376 1.9461 0.00000 377 2.0012 0.00000 378 2.1445 0.00000 379 2.1481 0.00000 380 2.3284 0.00000 381 2.3353 0.00000 382 2.8021 0.00000 383 2.8197 0.00000 384 2.8409 0.00000 385 2.8536 0.00000 386 3.0404 0.00000 387 3.1082 0.00000 388 3.3660 0.00000 389 3.3706 0.00000 390 3.3928 0.00000 391 3.4210 0.00000 392 3.8073 0.00000 393 3.8475 0.00000 394 3.9351 0.00000 395 4.0231 0.00000 396 4.0710 0.00000 397 4.1390 0.00000 398 4.1423 0.00000 399 4.1789 0.00000 400 4.3111 0.00000 401 4.3212 0.00000 402 4.8011 0.00000 403 5.0665 0.00000 404 5.1026 0.00000 405 5.1072 0.00000 406 5.2583 0.00000 407 5.2911 0.00000 408 5.3414 0.00000 409 5.4356 0.00000 410 5.4883 0.00000 411 5.4994 0.00000 412 5.5215 0.00000 413 5.5547 0.00000 414 5.6980 0.00000 415 5.7968 0.00000 416 5.8024 0.00000 417 5.8615 0.00000 418 5.8944 0.00000 419 5.9472 0.00000 420 5.9795 0.00000 421 6.0207 0.00000 422 6.0295 0.00000 423 6.0329 0.00000 424 6.0437 0.00000 425 6.0672 0.00000 426 6.1201 0.00000 427 6.1372 0.00000 428 6.2366 0.00000 429 6.3079 0.00000 430 6.3853 0.00000 431 6.4268 0.00000 432 6.6116 0.00000 433 6.6468 0.00000 434 6.7167 0.00000 435 6.7452 0.00000 436 6.7984 0.00000 437 6.8194 0.00000 438 6.8271 0.00000 439 6.8493 0.00000 440 6.8786 0.00000 441 6.9149 0.00000 442 6.9576 0.00000 443 6.9887 0.00000 444 7.0271 0.00000 445 7.0544 0.00000 446 7.1219 0.00000 447 7.1824 0.00000 448 7.4159 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0834 1.00000 2 -21.1838 1.00000 3 -20.8211 1.00000 4 -19.3503 1.00000 5 -12.1206 1.00000 6 -9.1872 1.00000 7 -9.0587 1.00000 8 -9.0509 1.00000 9 -9.0377 1.00000 10 -8.6490 1.00000 11 -7.7359 1.00000 12 -7.7166 1.00000 13 -7.7095 1.00000 14 -7.4822 1.00000 15 -7.3568 1.00000 16 -7.3545 1.00000 17 -7.3517 1.00000 18 -6.8935 1.00000 19 -6.8863 1.00000 20 -6.8824 1.00000 21 -6.8773 1.00000 22 -6.8749 1.00000 23 -6.8737 1.00000 24 -6.6567 1.00000 25 -6.6107 1.00000 26 -6.5950 1.00000 27 -6.5889 1.00000 28 -6.5842 1.00000 29 -6.5834 1.00000 30 -6.5718 1.00000 31 -6.5239 1.00000 32 -6.5208 1.00000 33 -6.5183 1.00000 34 -6.5165 1.00000 35 -6.5139 1.00000 36 -6.5120 1.00000 37 -6.3855 1.00000 38 -6.3782 1.00000 39 -6.3720 1.00000 40 -6.3698 1.00000 41 -6.3664 1.00000 42 -6.3621 1.00000 43 -6.3212 1.00000 44 -6.3181 1.00000 45 -6.3133 1.00000 46 -6.1659 1.00000 47 -6.0765 1.00000 48 -6.0751 1.00000 49 -6.0719 1.00000 50 -6.0709 1.00000 51 -6.0689 1.00000 52 -6.0678 1.00000 53 -5.9533 1.00000 54 -5.9469 1.00000 55 -5.9433 1.00000 56 -5.8953 1.00000 57 -5.8803 1.00000 58 -5.8770 1.00000 59 -5.8725 1.00000 60 -5.8707 1.00000 61 -5.8674 1.00000 62 -5.6098 1.00000 63 -5.5938 1.00000 64 -5.5903 1.00000 65 -5.5757 1.00000 66 -5.5748 1.00000 67 -5.5712 1.00000 68 -5.5689 1.00000 69 -5.5677 1.00000 70 -5.5587 1.00000 71 -5.5406 1.00000 72 -5.5322 1.00000 73 -5.5286 1.00000 74 -5.4518 1.00000 75 -5.4391 1.00000 76 -5.4323 1.00000 77 -5.4271 1.00000 78 -5.4256 1.00000 79 -5.4228 1.00000 80 -5.3288 1.00000 81 -5.3061 1.00000 82 -5.3033 1.00000 83 -5.2051 1.00000 84 -5.0901 1.00000 85 -5.0866 1.00000 86 -5.0736 1.00000 87 -4.9702 1.00000 88 -4.9585 1.00000 89 -4.9559 1.00000 90 -4.9518 1.00000 91 -4.9506 1.00000 92 -4.9419 1.00000 93 -4.9310 1.00000 94 -4.9280 1.00000 95 -4.9218 1.00000 96 -4.9174 1.00000 97 -4.8900 1.00000 98 -4.8093 1.00000 99 -4.8075 1.00000 100 -4.8051 1.00000 101 -4.7022 1.00000 102 -4.6241 1.00000 103 -4.6201 1.00000 104 -4.6150 1.00000 105 -4.6062 1.00000 106 -4.6020 1.00000 107 -4.5960 1.00000 108 -4.5844 1.00000 109 -4.4933 1.00000 110 -4.4631 1.00000 111 -4.4608 1.00000 112 -4.4537 1.00000 113 -4.3459 1.00000 114 -4.3405 1.00000 115 -4.3248 1.00000 116 -4.2444 1.00000 117 -4.2424 1.00000 118 -4.2345 1.00000 119 -4.2292 1.00000 120 -4.2253 1.00000 121 -4.2210 1.00000 122 -4.2181 1.00000 123 -4.2139 1.00000 124 -4.2095 1.00000 125 -4.2084 1.00000 126 -4.2041 1.00000 127 -4.1945 1.00000 128 -3.9705 1.00000 129 -3.9387 1.00000 130 -3.9352 1.00000 131 -3.9277 1.00000 132 -3.9083 1.00000 133 -3.9011 1.00000 134 -3.8979 1.00000 135 -3.8947 1.00000 136 -3.8817 1.00000 137 -3.8458 1.00000 138 -3.8396 1.00000 139 -3.7805 1.00000 140 -3.7706 1.00000 141 -3.7664 1.00000 142 -3.7613 1.00000 143 -3.7514 1.00000 144 -3.7448 1.00000 145 -3.7389 1.00000 146 -3.6889 1.00000 147 -3.6692 1.00000 148 -3.6585 1.00000 149 -3.6544 1.00000 150 -3.6492 1.00000 151 -3.6472 1.00000 152 -3.6415 1.00000 153 -3.6401 1.00000 154 -3.6209 1.00000 155 -3.5978 1.00000 156 -3.5898 1.00000 157 -3.5851 1.00000 158 -3.5761 1.00000 159 -3.5664 1.00000 160 -3.5552 1.00000 161 -3.5311 1.00000 162 -3.5114 1.00000 163 -3.5077 1.00000 164 -3.4670 1.00000 165 -3.4518 1.00000 166 -3.4472 1.00000 167 -3.4036 1.00000 168 -3.3733 1.00000 169 -3.3712 1.00000 170 -3.3677 1.00000 171 -3.3613 1.00000 172 -3.3598 1.00000 173 -3.3538 1.00000 174 -3.3488 1.00000 175 -3.3471 1.00000 176 -3.3268 1.00000 177 -3.3233 1.00000 178 -3.3124 1.00000 179 -3.2934 1.00000 180 -3.2792 1.00000 181 -3.2738 1.00000 182 -3.2647 1.00000 183 -3.2290 1.00000 184 -3.2222 1.00000 185 -3.2165 1.00000 186 -3.2088 1.00000 187 -3.1913 1.00000 188 -3.1731 1.00000 189 -3.1468 1.00000 190 -3.1201 1.00000 191 -3.0695 1.00000 192 -3.0513 1.00000 193 -3.0466 1.00000 194 -3.0399 1.00000 195 -3.0338 1.00000 196 -3.0131 1.00000 197 -2.9568 1.00000 198 -2.9316 1.00000 199 -2.9222 1.00000 200 -2.9145 1.00000 201 -2.9123 1.00000 202 -2.8910 1.00000 203 -2.8633 1.00000 204 -2.8532 1.00000 205 -2.8040 1.00000 206 -2.7825 1.00000 207 -2.7662 1.00000 208 -2.7437 1.00000 209 -2.7395 1.00000 210 -2.6468 1.00000 211 -2.6311 1.00000 212 -2.6196 1.00000 213 -2.3938 1.00000 214 -2.3750 1.00000 215 -2.3623 1.00000 216 -2.3425 1.00000 217 -2.2897 1.00000 218 -2.2832 1.00000 219 -2.2809 1.00000 220 -2.2775 1.00000 221 -2.2751 1.00000 222 -2.2674 1.00000 223 -2.2447 1.00000 224 -2.2393 1.00000 225 -2.2292 1.00000 226 -2.1922 1.00000 227 -2.1903 1.00000 228 -2.1768 1.00000 229 -2.1696 1.00000 230 -2.1423 1.00000 231 -2.1308 1.00000 232 -2.1253 1.00000 233 -2.1238 1.00000 234 -2.1184 1.00000 235 -2.1045 1.00000 236 -2.1018 1.00000 237 -2.0853 1.00000 238 -2.0805 1.00000 239 -2.0129 1.00000 240 -2.0068 1.00000 241 -2.0023 1.00000 242 -1.9956 1.00000 243 -1.9905 1.00000 244 -1.9872 1.00000 245 -1.9697 1.00000 246 -1.9541 1.00000 247 -1.8946 1.00000 248 -1.8675 1.00000 249 -1.8643 1.00000 250 -1.8548 1.00000 251 -1.8477 1.00000 252 -1.8459 1.00000 253 -1.8358 1.00000 254 -1.8317 1.00000 255 -1.8209 1.00000 256 -1.8061 1.00000 257 -1.7975 1.00000 258 -1.7671 1.00000 259 -1.7638 1.00000 260 -1.7606 1.00000 261 -1.7239 1.00000 262 -1.5390 1.00000 263 -1.5228 1.00000 264 -1.4638 1.00000 265 -1.4240 1.00000 266 -1.4124 1.00000 267 -1.4034 1.00000 268 -1.3615 1.00000 269 -1.3599 1.00000 270 -1.3546 1.00000 271 -1.3515 1.00000 272 -1.3479 1.00000 273 -1.3316 1.00000 274 -1.2526 1.00000 275 -1.2478 1.00000 276 -1.2349 1.00000 277 -1.1514 1.00000 278 -1.1471 1.00000 279 -1.1455 1.00000 280 -1.1420 1.00000 281 -1.1405 1.00000 282 -1.1375 1.00000 283 -1.1250 1.00000 284 -1.1103 1.00000 285 -1.0841 1.00000 286 -1.0155 1.00000 287 -1.0102 1.00000 288 -0.9922 1.00000 289 -0.9878 1.00000 290 -0.9850 1.00000 291 -0.9803 1.00000 292 -0.9779 1.00000 293 -0.9723 1.00000 294 -0.9696 1.00000 295 -0.9649 1.00000 296 -0.9594 1.00000 297 -0.9473 1.00000 298 -0.9429 1.00000 299 -0.9378 1.00000 300 -0.9315 1.00000 301 -0.8746 1.00000 302 -0.8684 1.00000 303 -0.8293 1.00000 304 -0.7744 1.00000 305 -0.6915 1.00000 306 -0.6862 1.00000 307 -0.6840 1.00000 308 -0.6763 1.00000 309 -0.6716 1.00000 310 -0.6639 1.00000 311 -0.5755 1.00000 312 -0.5720 1.00000 313 -0.5690 1.00000 314 -0.4990 1.00000 315 -0.4970 1.00000 316 -0.4946 1.00000 317 -0.4932 1.00000 318 -0.4886 1.00000 319 -0.4767 1.00000 320 -0.4643 1.00000 321 -0.4575 1.00000 322 -0.4519 1.00000 323 -0.4048 1.00000 324 -0.3951 1.00000 325 -0.3944 1.00000 326 -0.3911 1.00000 327 -0.3894 1.00000 328 -0.3881 1.00000 329 -0.3495 1.00000 330 -0.3448 1.00000 331 -0.3423 1.00000 332 -0.3372 1.00001 333 -0.3339 1.00001 334 -0.3333 1.00001 335 -0.3278 1.00003 336 -0.3244 1.00004 337 -0.3202 1.00006 338 -0.3179 1.00008 339 -0.3122 1.00015 340 -0.2984 1.00061 341 -0.2931 1.00101 342 -0.2744 1.00466 343 -0.2333 1.03384 344 -0.0560 -0.00380 345 -0.0520 -0.00279 346 -0.0470 -0.00186 347 -0.0437 -0.00140 348 -0.0382 -0.00085 349 -0.0336 -0.00055 350 -0.0018 -0.00002 351 0.0027 -0.00001 352 0.0052 -0.00001 353 0.2875 -0.00000 354 0.2890 -0.00000 355 0.2965 -0.00000 356 0.2989 -0.00000 357 0.3016 -0.00000 358 0.3054 -0.00000 359 0.5119 -0.00000 360 0.5204 -0.00000 361 0.5259 -0.00000 362 0.5296 -0.00000 363 0.5319 -0.00000 364 0.5347 -0.00000 365 0.6088 -0.00000 366 0.6505 -0.00000 367 0.6786 -0.00000 368 0.8260 -0.00000 369 1.0719 -0.00000 370 1.0797 -0.00000 371 1.1745 0.00000 372 1.5567 0.00000 373 1.5660 0.00000 374 1.5723 0.00000 375 1.5839 0.00000 376 1.6212 0.00000 377 1.6539 0.00000 378 2.6133 0.00000 379 2.6231 0.00000 380 2.6718 0.00000 381 2.7391 0.00000 382 2.7638 0.00000 383 2.8274 0.00000 384 3.1377 0.00000 385 3.1412 0.00000 386 3.1468 0.00000 387 3.6096 0.00000 388 3.6149 0.00000 389 3.6214 0.00000 390 3.7752 0.00000 391 3.8372 0.00000 392 3.8532 0.00000 393 3.8590 0.00000 394 3.8861 0.00000 395 3.9084 0.00000 396 4.0505 0.00000 397 4.0800 0.00000 398 4.0998 0.00000 399 4.1441 0.00000 400 4.4848 0.00000 401 4.4877 0.00000 402 4.5117 0.00000 403 4.7438 0.00000 404 4.7795 0.00000 405 4.7920 0.00000 406 4.8188 0.00000 407 5.1617 0.00000 408 5.2498 0.00000 409 5.3695 0.00000 410 5.3938 0.00000 411 5.4210 0.00000 412 5.5420 0.00000 413 5.5776 0.00000 414 5.7313 0.00000 415 5.7472 0.00000 416 5.7649 0.00000 417 5.8756 0.00000 418 5.9243 0.00000 419 5.9333 0.00000 420 5.9789 0.00000 421 6.0520 0.00000 422 6.0809 0.00000 423 6.1024 0.00000 424 6.1131 0.00000 425 6.1791 0.00000 426 6.4024 0.00000 427 6.4392 0.00000 428 6.4670 0.00000 429 6.4852 0.00000 430 6.5016 0.00000 431 6.5080 0.00000 432 6.5277 0.00000 433 6.5587 0.00000 434 6.5786 0.00000 435 6.6494 0.00000 436 6.6888 0.00000 437 6.6978 0.00000 438 6.8339 0.00000 439 6.9241 0.00000 440 7.0032 0.00000 441 7.0483 0.00000 442 7.0584 0.00000 443 7.1711 0.00000 444 7.2078 0.00000 445 7.2652 0.00000 446 7.3800 0.00000 447 7.4612 0.00000 448 7.5530 0.00000 Fermi energy: -0.1665721924 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0835 1.00000 2 -21.1837 1.00000 3 -20.8211 1.00000 4 -19.3504 1.00000 5 -12.1207 1.00000 6 -9.7647 1.00000 7 -9.1710 1.00000 8 -8.6499 1.00000 9 -8.4002 1.00000 10 -7.9277 1.00000 11 -7.9245 1.00000 12 -7.9231 1.00000 13 -7.9228 1.00000 14 -7.9199 1.00000 15 -7.9164 1.00000 16 -7.5124 1.00000 17 -7.2780 1.00000 18 -7.2384 1.00000 19 -6.9950 1.00000 20 -6.9932 1.00000 21 -6.9905 1.00000 22 -6.8537 1.00000 23 -6.8510 1.00000 24 -6.8503 1.00000 25 -6.8447 1.00000 26 -6.8359 1.00000 27 -6.8322 1.00000 28 -6.8301 1.00000 29 -6.8289 1.00000 30 -6.8278 1.00000 31 -6.6266 1.00000 32 -6.3909 1.00000 33 -6.3890 1.00000 34 -6.3877 1.00000 35 -6.2045 1.00000 36 -6.1084 1.00000 37 -6.0900 1.00000 38 -6.0884 1.00000 39 -6.0842 1.00000 40 -6.0835 1.00000 41 -6.0814 1.00000 42 -6.0798 1.00000 43 -6.0774 1.00000 44 -6.0762 1.00000 45 -6.0752 1.00000 46 -6.0723 1.00000 47 -6.0712 1.00000 48 -6.0677 1.00000 49 -6.0667 1.00000 50 -6.0566 1.00000 51 -5.9859 1.00000 52 -5.9807 1.00000 53 -5.9764 1.00000 54 -5.9231 1.00000 55 -5.9207 1.00000 56 -5.9186 1.00000 57 -5.9164 1.00000 58 -5.9152 1.00000 59 -5.9120 1.00000 60 -5.7612 1.00000 61 -5.7282 1.00000 62 -5.7253 1.00000 63 -5.7228 1.00000 64 -5.7193 1.00000 65 -5.7150 1.00000 66 -5.6035 1.00000 67 -5.6007 1.00000 68 -5.5971 1.00000 69 -5.5957 1.00000 70 -5.5931 1.00000 71 -5.5916 1.00000 72 -5.3122 1.00000 73 -5.2522 1.00000 74 -5.2499 1.00000 75 -5.2481 1.00000 76 -5.2467 1.00000 77 -5.2457 1.00000 78 -5.2218 1.00000 79 -5.1586 1.00000 80 -5.1530 1.00000 81 -5.1143 1.00000 82 -5.1021 1.00000 83 -5.0969 1.00000 84 -5.0870 1.00000 85 -5.0842 1.00000 86 -5.0827 1.00000 87 -5.0661 1.00000 88 -5.0488 1.00000 89 -5.0462 1.00000 90 -5.0435 1.00000 91 -5.0423 1.00000 92 -5.0415 1.00000 93 -5.0155 1.00000 94 -4.6653 1.00000 95 -4.6497 1.00000 96 -4.6452 1.00000 97 -4.6331 1.00000 98 -4.6321 1.00000 99 -4.6278 1.00000 100 -4.5937 1.00000 101 -4.5866 1.00000 102 -4.5821 1.00000 103 -4.5814 1.00000 104 -4.5772 1.00000 105 -4.5750 1.00000 106 -4.5739 1.00000 107 -4.5716 1.00000 108 -4.5713 1.00000 109 -4.5690 1.00000 110 -4.5644 1.00000 111 -4.5473 1.00000 112 -4.4821 1.00000 113 -4.4497 1.00000 114 -4.4439 1.00000 115 -4.4419 1.00000 116 -4.4409 1.00000 117 -4.4374 1.00000 118 -4.4210 1.00000 119 -4.1799 1.00000 120 -4.1591 1.00000 121 -4.1571 1.00000 122 -4.1546 1.00000 123 -4.1452 1.00000 124 -4.1440 1.00000 125 -4.1390 1.00000 126 -4.1355 1.00000 127 -4.1296 1.00000 128 -4.0709 1.00000 129 -4.0694 1.00000 130 -4.0610 1.00000 131 -4.0262 1.00000 132 -4.0066 1.00000 133 -4.0013 1.00000 134 -3.9941 1.00000 135 -3.9929 1.00000 136 -3.9852 1.00000 137 -3.9848 1.00000 138 -3.8796 1.00000 139 -3.8517 1.00000 140 -3.8502 1.00000 141 -3.8495 1.00000 142 -3.8446 1.00000 143 -3.8373 1.00000 144 -3.8359 1.00000 145 -3.8296 1.00000 146 -3.8294 1.00000 147 -3.7503 1.00000 148 -3.7181 1.00000 149 -3.7163 1.00000 150 -3.6324 1.00000 151 -3.6213 1.00000 152 -3.6171 1.00000 153 -3.6130 1.00000 154 -3.6096 1.00000 155 -3.6074 1.00000 156 -3.5681 1.00000 157 -3.5244 1.00000 158 -3.5154 1.00000 159 -3.5130 1.00000 160 -3.3724 1.00000 161 -3.3644 1.00000 162 -3.3628 1.00000 163 -3.3591 1.00000 164 -3.3546 1.00000 165 -3.3530 1.00000 166 -3.3053 1.00000 167 -3.2660 1.00000 168 -3.2564 1.00000 169 -3.2557 1.00000 170 -3.2464 1.00000 171 -3.2416 1.00000 172 -3.2398 1.00000 173 -3.2286 1.00000 174 -3.1982 1.00000 175 -3.1878 1.00000 176 -3.1857 1.00000 177 -3.1758 1.00000 178 -3.1715 1.00000 179 -3.1698 1.00000 180 -3.1647 1.00000 181 -3.1639 1.00000 182 -3.1620 1.00000 183 -3.1581 1.00000 184 -3.1551 1.00000 185 -3.1534 1.00000 186 -3.1529 1.00000 187 -3.1491 1.00000 188 -3.1464 1.00000 189 -3.1421 1.00000 190 -3.1409 1.00000 191 -3.1352 1.00000 192 -3.1334 1.00000 193 -3.1292 1.00000 194 -3.0693 1.00000 195 -3.0454 1.00000 196 -3.0268 1.00000 197 -3.0237 1.00000 198 -3.0190 1.00000 199 -3.0146 1.00000 200 -3.0126 1.00000 201 -2.9952 1.00000 202 -2.9697 1.00000 203 -2.9625 1.00000 204 -2.9546 1.00000 205 -2.9489 1.00000 206 -2.9444 1.00000 207 -2.9070 1.00000 208 -2.8798 1.00000 209 -2.8740 1.00000 210 -2.8611 1.00000 211 -2.8512 1.00000 212 -2.8436 1.00000 213 -2.8354 1.00000 214 -2.8329 1.00000 215 -2.8224 1.00000 216 -2.7321 1.00000 217 -2.5613 1.00000 218 -2.4621 1.00000 219 -2.4599 1.00000 220 -2.4526 1.00000 221 -2.4503 1.00000 222 -2.4464 1.00000 223 -2.4444 1.00000 224 -2.3990 1.00000 225 -2.3971 1.00000 226 -2.3942 1.00000 227 -2.3898 1.00000 228 -2.3886 1.00000 229 -2.3846 1.00000 230 -2.3355 1.00000 231 -2.3302 1.00000 232 -2.3232 1.00000 233 -2.2940 1.00000 234 -2.2701 1.00000 235 -2.2446 1.00000 236 -2.1967 1.00000 237 -2.1872 1.00000 238 -2.1833 1.00000 239 -2.1799 1.00000 240 -2.1772 1.00000 241 -2.1754 1.00000 242 -2.1719 1.00000 243 -2.0998 1.00000 244 -2.0948 1.00000 245 -2.0925 1.00000 246 -2.0810 1.00000 247 -2.0583 1.00000 248 -1.9835 1.00000 249 -1.8134 1.00000 250 -1.8028 1.00000 251 -1.7967 1.00000 252 -1.7930 1.00000 253 -1.7926 1.00000 254 -1.7869 1.00000 255 -1.7537 1.00000 256 -1.7357 1.00000 257 -1.7188 1.00000 258 -1.7147 1.00000 259 -1.7110 1.00000 260 -1.7085 1.00000 261 -1.7070 1.00000 262 -1.7023 1.00000 263 -1.6807 1.00000 264 -1.6800 1.00000 265 -1.6765 1.00000 266 -1.6732 1.00000 267 -1.6714 1.00000 268 -1.6655 1.00000 269 -1.5085 1.00000 270 -1.5036 1.00000 271 -1.4991 1.00000 272 -1.4939 1.00000 273 -1.4930 1.00000 274 -1.4893 1.00000 275 -1.4398 1.00000 276 -1.4354 1.00000 277 -1.4341 1.00000 278 -1.4263 1.00000 279 -1.4221 1.00000 280 -1.3941 1.00000 281 -1.3865 1.00000 282 -1.3800 1.00000 283 -1.3789 1.00000 284 -1.3721 1.00000 285 -1.3585 1.00000 286 -1.3506 1.00000 287 -1.3428 1.00000 288 -1.2461 1.00000 289 -1.2292 1.00000 290 -1.2257 1.00000 291 -1.2210 1.00000 292 -1.2162 1.00000 293 -1.2106 1.00000 294 -1.2047 1.00000 295 -1.1112 1.00000 296 -1.1078 1.00000 297 -1.1044 1.00000 298 -0.9310 1.00000 299 -0.9237 1.00000 300 -0.9017 1.00000 301 -0.7065 1.00000 302 -0.7023 1.00000 303 -0.6991 1.00000 304 -0.6985 1.00000 305 -0.6954 1.00000 306 -0.6939 1.00000 307 -0.6341 1.00000 308 -0.6301 1.00000 309 -0.5528 1.00000 310 -0.5080 1.00000 311 -0.5033 1.00000 312 -0.4997 1.00000 313 -0.4973 1.00000 314 -0.4863 1.00000 315 -0.4495 1.00000 316 -0.3851 1.00000 317 -0.3752 1.00000 318 -0.3513 1.00000 319 -0.2993 1.00057 320 -0.2973 1.00068 321 -0.2957 1.00079 322 -0.1925 0.88055 323 -0.1799 0.71737 324 -0.1357 0.07192 325 -0.1346 0.06308 326 -0.1306 0.03369 327 -0.1284 0.01968 328 -0.1260 0.00686 329 -0.1234 -0.00437 330 -0.1213 -0.01221 331 -0.1200 -0.01651 332 -0.1188 -0.01991 333 -0.1115 -0.03267 334 -0.1090 -0.03455 335 -0.1040 -0.03535 336 -0.0650 -0.00721 337 -0.0644 -0.00694 338 -0.0611 -0.00553 339 0.0824 -0.00000 340 0.0941 -0.00000 341 0.1004 -0.00000 342 0.1105 -0.00000 343 0.1127 -0.00000 344 0.1141 -0.00000 345 0.1165 -0.00000 346 0.1186 -0.00000 347 0.1314 -0.00000 348 0.1346 -0.00000 349 0.1379 -0.00000 350 0.1383 -0.00000 351 0.1418 -0.00000 352 0.1434 -0.00000 353 0.2160 -0.00000 354 0.4209 -0.00000 355 0.4229 -0.00000 356 0.4242 -0.00000 357 0.4470 -0.00000 358 0.4478 -0.00000 359 0.4493 -0.00000 360 0.4970 -0.00000 361 0.7203 -0.00000 362 0.7856 -0.00000 363 0.8146 -0.00000 364 0.9082 -0.00000 365 1.9019 0.00000 366 1.9034 0.00000 367 1.9042 0.00000 368 1.9049 0.00000 369 1.9063 0.00000 370 1.9069 0.00000 371 2.1862 0.00000 372 2.1953 0.00000 373 2.2098 0.00000 374 2.2182 0.00000 375 2.2222 0.00000 376 2.2308 0.00000 377 2.2493 0.00000 378 2.2631 0.00000 379 2.3495 0.00000 380 2.4302 0.00000 381 2.4379 0.00000 382 2.4437 0.00000 383 2.4445 0.00000 384 2.4562 0.00000 385 2.4966 0.00000 386 2.5684 0.00000 387 2.5757 0.00000 388 2.5820 0.00000 389 2.9120 0.00000 390 2.9145 0.00000 391 2.9276 0.00000 392 3.5111 0.00000 393 3.5433 0.00000 394 3.5477 0.00000 395 3.5664 0.00000 396 3.5837 0.00000 397 3.6174 0.00000 398 4.0146 0.00000 399 4.4332 0.00000 400 4.5009 0.00000 401 4.5172 0.00000 402 4.5326 0.00000 403 4.6034 0.00000 404 4.6262 0.00000 405 4.7341 0.00000 406 5.1213 0.00000 407 5.2858 0.00000 408 5.3694 0.00000 409 5.3906 0.00000 410 5.4080 0.00000 411 5.4276 0.00000 412 5.4563 0.00000 413 5.4622 0.00000 414 5.5369 0.00000 415 5.8264 0.00000 416 5.8624 0.00000 417 5.8692 0.00000 418 5.9290 0.00000 419 5.9777 0.00000 420 5.9908 0.00000 421 5.9994 0.00000 422 6.1580 0.00000 423 6.2133 0.00000 424 6.2851 0.00000 425 6.3717 0.00000 426 6.4131 0.00000 427 6.4283 0.00000 428 6.4503 0.00000 429 6.4662 0.00000 430 6.5976 0.00000 431 6.6487 0.00000 432 6.7052 0.00000 433 6.7924 0.00000 434 6.8252 0.00000 435 6.8363 0.00000 436 6.8823 0.00000 437 7.0333 0.00000 438 7.1418 0.00000 439 7.1918 0.00000 440 7.2279 0.00000 441 7.2790 0.00000 442 7.3079 0.00000 443 7.3332 0.00000 444 7.4130 0.00000 445 7.4959 0.00000 446 7.5252 0.00000 447 7.5688 0.00000 448 7.5895 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0834 1.00000 2 -21.1837 1.00000 3 -20.8210 1.00000 4 -19.3503 1.00000 5 -12.1206 1.00000 6 -9.5219 1.00000 7 -9.1708 1.00000 8 -8.8384 1.00000 9 -8.6492 1.00000 10 -8.2288 1.00000 11 -8.2271 1.00000 12 -8.1617 1.00000 13 -7.5537 1.00000 14 -7.4732 1.00000 15 -7.3390 1.00000 16 -7.3363 1.00000 17 -7.2098 1.00000 18 -7.0416 1.00000 19 -7.0114 1.00000 20 -7.0031 1.00000 21 -6.9954 1.00000 22 -6.9909 1.00000 23 -6.8236 1.00000 24 -6.8209 1.00000 25 -6.7671 1.00000 26 -6.6657 1.00000 27 -6.6648 1.00000 28 -6.6335 1.00000 29 -6.6248 1.00000 30 -6.5989 1.00000 31 -6.5971 1.00000 32 -6.4980 1.00000 33 -6.4932 1.00000 34 -6.4628 1.00000 35 -6.3842 1.00000 36 -6.3814 1.00000 37 -6.3758 1.00000 38 -6.2765 1.00000 39 -6.2662 1.00000 40 -6.2633 1.00000 41 -6.2391 1.00000 42 -6.2349 1.00000 43 -6.1821 1.00000 44 -6.1273 1.00000 45 -6.1224 1.00000 46 -6.1135 1.00000 47 -6.0758 1.00000 48 -6.0227 1.00000 49 -6.0150 1.00000 50 -5.9528 1.00000 51 -5.9509 1.00000 52 -5.9263 1.00000 53 -5.9221 1.00000 54 -5.9024 1.00000 55 -5.8984 1.00000 56 -5.8898 1.00000 57 -5.8768 1.00000 58 -5.8637 1.00000 59 -5.8611 1.00000 60 -5.8539 1.00000 61 -5.8485 1.00000 62 -5.8456 1.00000 63 -5.8409 1.00000 64 -5.7657 1.00000 65 -5.7642 1.00000 66 -5.6938 1.00000 67 -5.6907 1.00000 68 -5.6368 1.00000 69 -5.6041 1.00000 70 -5.5947 1.00000 71 -5.5207 1.00000 72 -5.5153 1.00000 73 -5.5041 1.00000 74 -5.5007 1.00000 75 -5.4359 1.00000 76 -5.4343 1.00000 77 -5.3272 1.00000 78 -5.3124 1.00000 79 -5.2555 1.00000 80 -5.2014 1.00000 81 -5.1862 1.00000 82 -5.1349 1.00000 83 -5.1330 1.00000 84 -5.0895 1.00000 85 -5.0747 1.00000 86 -5.0459 1.00000 87 -4.9856 1.00000 88 -4.9771 1.00000 89 -4.9616 1.00000 90 -4.9545 1.00000 91 -4.9186 1.00000 92 -4.9150 1.00000 93 -4.8951 1.00000 94 -4.8765 1.00000 95 -4.8481 1.00000 96 -4.7944 1.00000 97 -4.7897 1.00000 98 -4.7367 1.00000 99 -4.7276 1.00000 100 -4.6884 1.00000 101 -4.6850 1.00000 102 -4.6650 1.00000 103 -4.6578 1.00000 104 -4.6500 1.00000 105 -4.6157 1.00000 106 -4.6113 1.00000 107 -4.5420 1.00000 108 -4.5339 1.00000 109 -4.5202 1.00000 110 -4.5033 1.00000 111 -4.4778 1.00000 112 -4.4644 1.00000 113 -4.4465 1.00000 114 -4.4155 1.00000 115 -4.4076 1.00000 116 -4.3732 1.00000 117 -4.2789 1.00000 118 -4.2769 1.00000 119 -4.2653 1.00000 120 -4.2361 1.00000 121 -4.2301 1.00000 122 -4.1713 1.00000 123 -4.1597 1.00000 124 -4.0899 1.00000 125 -4.0769 1.00000 126 -4.0738 1.00000 127 -4.0676 1.00000 128 -4.0384 1.00000 129 -4.0321 1.00000 130 -3.9896 1.00000 131 -3.9742 1.00000 132 -3.9660 1.00000 133 -3.9638 1.00000 134 -3.9530 1.00000 135 -3.9221 1.00000 136 -3.8961 1.00000 137 -3.8936 1.00000 138 -3.8730 1.00000 139 -3.8652 1.00000 140 -3.8453 1.00000 141 -3.8417 1.00000 142 -3.8173 1.00000 143 -3.7966 1.00000 144 -3.7786 1.00000 145 -3.7318 1.00000 146 -3.6835 1.00000 147 -3.6790 1.00000 148 -3.6685 1.00000 149 -3.6639 1.00000 150 -3.6557 1.00000 151 -3.6477 1.00000 152 -3.6253 1.00000 153 -3.6105 1.00000 154 -3.5776 1.00000 155 -3.5769 1.00000 156 -3.5621 1.00000 157 -3.5404 1.00000 158 -3.5315 1.00000 159 -3.5053 1.00000 160 -3.5009 1.00000 161 -3.4606 1.00000 162 -3.4562 1.00000 163 -3.4532 1.00000 164 -3.4503 1.00000 165 -3.4413 1.00000 166 -3.4288 1.00000 167 -3.4045 1.00000 168 -3.3922 1.00000 169 -3.3820 1.00000 170 -3.3413 1.00000 171 -3.3368 1.00000 172 -3.3239 1.00000 173 -3.3103 1.00000 174 -3.3035 1.00000 175 -3.2895 1.00000 176 -3.2821 1.00000 177 -3.2710 1.00000 178 -3.2591 1.00000 179 -3.2528 1.00000 180 -3.2396 1.00000 181 -3.2187 1.00000 182 -3.1924 1.00000 183 -3.1727 1.00000 184 -3.1556 1.00000 185 -3.1465 1.00000 186 -3.1342 1.00000 187 -3.1310 1.00000 188 -3.1234 1.00000 189 -3.1051 1.00000 190 -3.0998 1.00000 191 -3.0922 1.00000 192 -3.0895 1.00000 193 -3.0856 1.00000 194 -3.0664 1.00000 195 -3.0596 1.00000 196 -3.0516 1.00000 197 -3.0296 1.00000 198 -2.9890 1.00000 199 -2.9758 1.00000 200 -2.9216 1.00000 201 -2.9010 1.00000 202 -2.8767 1.00000 203 -2.8540 1.00000 204 -2.8118 1.00000 205 -2.7974 1.00000 206 -2.7842 1.00000 207 -2.7806 1.00000 208 -2.7574 1.00000 209 -2.7051 1.00000 210 -2.6864 1.00000 211 -2.6714 1.00000 212 -2.6686 1.00000 213 -2.6643 1.00000 214 -2.6427 1.00000 215 -2.5153 1.00000 216 -2.5042 1.00000 217 -2.5005 1.00000 218 -2.4940 1.00000 219 -2.4779 1.00000 220 -2.4515 1.00000 221 -2.3729 1.00000 222 -2.3391 1.00000 223 -2.3356 1.00000 224 -2.3335 1.00000 225 -2.3290 1.00000 226 -2.3259 1.00000 227 -2.3203 1.00000 228 -2.3159 1.00000 229 -2.3023 1.00000 230 -2.2942 1.00000 231 -2.2835 1.00000 232 -2.2571 1.00000 233 -2.2408 1.00000 234 -2.2321 1.00000 235 -2.2164 1.00000 236 -2.2088 1.00000 237 -2.1857 1.00000 238 -2.1307 1.00000 239 -2.1289 1.00000 240 -2.1114 1.00000 241 -2.0968 1.00000 242 -2.0620 1.00000 243 -2.0546 1.00000 244 -2.0351 1.00000 245 -1.9823 1.00000 246 -1.9480 1.00000 247 -1.9214 1.00000 248 -1.9011 1.00000 249 -1.8857 1.00000 250 -1.8726 1.00000 251 -1.8567 1.00000 252 -1.8476 1.00000 253 -1.7671 1.00000 254 -1.7600 1.00000 255 -1.7402 1.00000 256 -1.7136 1.00000 257 -1.6672 1.00000 258 -1.6651 1.00000 259 -1.5786 1.00000 260 -1.5623 1.00000 261 -1.5574 1.00000 262 -1.5337 1.00000 263 -1.5311 1.00000 264 -1.5160 1.00000 265 -1.5129 1.00000 266 -1.4696 1.00000 267 -1.4609 1.00000 268 -1.3884 1.00000 269 -1.3733 1.00000 270 -1.3533 1.00000 271 -1.3488 1.00000 272 -1.3448 1.00000 273 -1.3328 1.00000 274 -1.3006 1.00000 275 -1.2902 1.00000 276 -1.2728 1.00000 277 -1.2675 1.00000 278 -1.2644 1.00000 279 -1.2606 1.00000 280 -1.2500 1.00000 281 -1.2282 1.00000 282 -1.2191 1.00000 283 -1.2128 1.00000 284 -1.1800 1.00000 285 -1.1673 1.00000 286 -1.1416 1.00000 287 -1.1346 1.00000 288 -1.1121 1.00000 289 -1.0991 1.00000 290 -1.0621 1.00000 291 -1.0577 1.00000 292 -1.0169 1.00000 293 -0.9984 1.00000 294 -0.9974 1.00000 295 -0.9955 1.00000 296 -0.9851 1.00000 297 -0.9597 1.00000 298 -0.8357 1.00000 299 -0.8329 1.00000 300 -0.7956 1.00000 301 -0.7828 1.00000 302 -0.7760 1.00000 303 -0.7685 1.00000 304 -0.7413 1.00000 305 -0.7222 1.00000 306 -0.7131 1.00000 307 -0.6663 1.00000 308 -0.6567 1.00000 309 -0.6393 1.00000 310 -0.6069 1.00000 311 -0.5943 1.00000 312 -0.5921 1.00000 313 -0.5827 1.00000 314 -0.5417 1.00000 315 -0.5299 1.00000 316 -0.5263 1.00000 317 -0.4799 1.00000 318 -0.4790 1.00000 319 -0.4712 1.00000 320 -0.4643 1.00000 321 -0.4141 1.00000 322 -0.4077 1.00000 323 -0.3763 1.00000 324 -0.3742 1.00000 325 -0.3547 1.00000 326 -0.3506 1.00000 327 -0.3477 1.00000 328 -0.3317 1.00002 329 -0.3302 1.00002 330 -0.2988 1.00059 331 -0.2937 1.00096 332 -0.2851 1.00202 333 -0.2827 1.00247 334 -0.2800 1.00305 335 -0.2671 1.00774 336 -0.2581 1.01325 337 -0.1765 0.66469 338 -0.1575 0.34938 339 -0.1543 0.29897 340 -0.1508 0.24712 341 -0.1014 -0.03459 342 -0.0964 -0.03161 343 -0.0902 -0.02645 344 -0.0819 -0.01888 345 -0.0810 -0.01804 346 -0.0778 -0.01540 347 -0.0506 -0.00250 348 -0.0481 -0.00203 349 0.0755 -0.00000 350 0.1041 -0.00000 351 0.1130 -0.00000 352 0.1379 -0.00000 353 0.1405 -0.00000 354 0.1687 -0.00000 355 0.1723 -0.00000 356 0.1838 -0.00000 357 0.3747 -0.00000 358 0.4888 -0.00000 359 0.5113 -0.00000 360 0.5124 -0.00000 361 0.5932 -0.00000 362 0.6339 -0.00000 363 0.6768 -0.00000 364 0.6949 -0.00000 365 0.7216 -0.00000 366 0.8891 -0.00000 367 1.3402 0.00000 368 1.4525 0.00000 369 1.4569 0.00000 370 1.5605 0.00000 371 1.6268 0.00000 372 1.7262 0.00000 373 1.7659 0.00000 374 1.8210 0.00000 375 1.8234 0.00000 376 1.9404 0.00000 377 1.9790 0.00000 378 2.1470 0.00000 379 2.1590 0.00000 380 2.3299 0.00000 381 2.3440 0.00000 382 2.7977 0.00000 383 2.8135 0.00000 384 2.8338 0.00000 385 2.8684 0.00000 386 3.0490 0.00000 387 3.1201 0.00000 388 3.3661 0.00000 389 3.3684 0.00000 390 3.3931 0.00000 391 3.4183 0.00000 392 3.8004 0.00000 393 3.8515 0.00000 394 3.9458 0.00000 395 4.0280 0.00000 396 4.0726 0.00000 397 4.1331 0.00000 398 4.1520 0.00000 399 4.2061 0.00000 400 4.3019 0.00000 401 4.3128 0.00000 402 4.7478 0.00000 403 5.0803 0.00000 404 5.0994 0.00000 405 5.1036 0.00000 406 5.2714 0.00000 407 5.3029 0.00000 408 5.3805 0.00000 409 5.4571 0.00000 410 5.4743 0.00000 411 5.5159 0.00000 412 5.5548 0.00000 413 5.5942 0.00000 414 5.7717 0.00000 415 5.7900 0.00000 416 5.8025 0.00000 417 5.9141 0.00000 418 5.9327 0.00000 419 5.9845 0.00000 420 5.9892 0.00000 421 6.0246 0.00000 422 6.0306 0.00000 423 6.0371 0.00000 424 6.0495 0.00000 425 6.0672 0.00000 426 6.1159 0.00000 427 6.1370 0.00000 428 6.2642 0.00000 429 6.3738 0.00000 430 6.4385 0.00000 431 6.4664 0.00000 432 6.6501 0.00000 433 6.6968 0.00000 434 6.7476 0.00000 435 6.7645 0.00000 436 6.8078 0.00000 437 6.8276 0.00000 438 6.8508 0.00000 439 6.8830 0.00000 440 6.8962 0.00000 441 6.9060 0.00000 442 6.9456 0.00000 443 6.9904 0.00000 444 7.0012 0.00000 445 7.0684 0.00000 446 7.1899 0.00000 447 7.2334 0.00000 448 7.2993 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0834 1.00000 2 -21.1837 1.00000 3 -20.8210 1.00000 4 -19.3503 1.00000 5 -12.1206 1.00000 6 -9.5218 1.00000 7 -9.1707 1.00000 8 -8.8376 1.00000 9 -8.6500 1.00000 10 -8.2287 1.00000 11 -8.2273 1.00000 12 -8.1616 1.00000 13 -7.5497 1.00000 14 -7.4780 1.00000 15 -7.3395 1.00000 16 -7.3370 1.00000 17 -7.2088 1.00000 18 -7.0412 1.00000 19 -7.0113 1.00000 20 -7.0022 1.00000 21 -6.9958 1.00000 22 -6.9892 1.00000 23 -6.8235 1.00000 24 -6.8216 1.00000 25 -6.7670 1.00000 26 -6.6659 1.00000 27 -6.6645 1.00000 28 -6.6318 1.00000 29 -6.6271 1.00000 30 -6.5988 1.00000 31 -6.5976 1.00000 32 -6.4980 1.00000 33 -6.4926 1.00000 34 -6.4616 1.00000 35 -6.3837 1.00000 36 -6.3815 1.00000 37 -6.3747 1.00000 38 -6.2778 1.00000 39 -6.2643 1.00000 40 -6.2638 1.00000 41 -6.2386 1.00000 42 -6.2351 1.00000 43 -6.1869 1.00000 44 -6.1282 1.00000 45 -6.1233 1.00000 46 -6.1079 1.00000 47 -6.0671 1.00000 48 -6.0277 1.00000 49 -6.0127 1.00000 50 -5.9561 1.00000 51 -5.9526 1.00000 52 -5.9308 1.00000 53 -5.9235 1.00000 54 -5.9067 1.00000 55 -5.8989 1.00000 56 -5.8839 1.00000 57 -5.8738 1.00000 58 -5.8645 1.00000 59 -5.8618 1.00000 60 -5.8569 1.00000 61 -5.8468 1.00000 62 -5.8433 1.00000 63 -5.8418 1.00000 64 -5.7718 1.00000 65 -5.7639 1.00000 66 -5.6943 1.00000 67 -5.6920 1.00000 68 -5.6305 1.00000 69 -5.6081 1.00000 70 -5.5936 1.00000 71 -5.5241 1.00000 72 -5.5149 1.00000 73 -5.5047 1.00000 74 -5.5018 1.00000 75 -5.4366 1.00000 76 -5.4338 1.00000 77 -5.3391 1.00000 78 -5.3136 1.00000 79 -5.2566 1.00000 80 -5.1968 1.00000 81 -5.1728 1.00000 82 -5.1350 1.00000 83 -5.1316 1.00000 84 -5.0879 1.00000 85 -5.0825 1.00000 86 -5.0441 1.00000 87 -4.9854 1.00000 88 -4.9779 1.00000 89 -4.9595 1.00000 90 -4.9502 1.00000 91 -4.9160 1.00000 92 -4.9145 1.00000 93 -4.8925 1.00000 94 -4.8838 1.00000 95 -4.8434 1.00000 96 -4.7940 1.00000 97 -4.7891 1.00000 98 -4.7365 1.00000 99 -4.7284 1.00000 100 -4.6877 1.00000 101 -4.6853 1.00000 102 -4.6629 1.00000 103 -4.6564 1.00000 104 -4.6518 1.00000 105 -4.6148 1.00000 106 -4.6107 1.00000 107 -4.5394 1.00000 108 -4.5357 1.00000 109 -4.5222 1.00000 110 -4.4989 1.00000 111 -4.4823 1.00000 112 -4.4624 1.00000 113 -4.4447 1.00000 114 -4.4156 1.00000 115 -4.4094 1.00000 116 -4.3741 1.00000 117 -4.2792 1.00000 118 -4.2754 1.00000 119 -4.2626 1.00000 120 -4.2374 1.00000 121 -4.2328 1.00000 122 -4.1743 1.00000 123 -4.1608 1.00000 124 -4.0894 1.00000 125 -4.0783 1.00000 126 -4.0741 1.00000 127 -4.0733 1.00000 128 -4.0406 1.00000 129 -4.0314 1.00000 130 -3.9835 1.00000 131 -3.9769 1.00000 132 -3.9650 1.00000 133 -3.9631 1.00000 134 -3.9570 1.00000 135 -3.9261 1.00000 136 -3.8984 1.00000 137 -3.8922 1.00000 138 -3.8754 1.00000 139 -3.8650 1.00000 140 -3.8435 1.00000 141 -3.8416 1.00000 142 -3.8141 1.00000 143 -3.7867 1.00000 144 -3.7785 1.00000 145 -3.7342 1.00000 146 -3.6821 1.00000 147 -3.6776 1.00000 148 -3.6696 1.00000 149 -3.6658 1.00000 150 -3.6565 1.00000 151 -3.6484 1.00000 152 -3.6286 1.00000 153 -3.6159 1.00000 154 -3.5775 1.00000 155 -3.5700 1.00000 156 -3.5539 1.00000 157 -3.5367 1.00000 158 -3.5304 1.00000 159 -3.5077 1.00000 160 -3.4971 1.00000 161 -3.4619 1.00000 162 -3.4560 1.00000 163 -3.4544 1.00000 164 -3.4444 1.00000 165 -3.4401 1.00000 166 -3.4207 1.00000 167 -3.4037 1.00000 168 -3.3918 1.00000 169 -3.3852 1.00000 170 -3.3410 1.00000 171 -3.3326 1.00000 172 -3.3237 1.00000 173 -3.3077 1.00000 174 -3.2957 1.00000 175 -3.2896 1.00000 176 -3.2823 1.00000 177 -3.2689 1.00000 178 -3.2564 1.00000 179 -3.2506 1.00000 180 -3.2438 1.00000 181 -3.2120 1.00000 182 -3.1841 1.00000 183 -3.1710 1.00000 184 -3.1632 1.00000 185 -3.1494 1.00000 186 -3.1395 1.00000 187 -3.1342 1.00000 188 -3.1175 1.00000 189 -3.1118 1.00000 190 -3.0981 1.00000 191 -3.0932 1.00000 192 -3.0913 1.00000 193 -3.0876 1.00000 194 -3.0725 1.00000 195 -3.0628 1.00000 196 -3.0568 1.00000 197 -3.0248 1.00000 198 -3.0023 1.00000 199 -2.9885 1.00000 200 -2.9298 1.00000 201 -2.8867 1.00000 202 -2.8802 1.00000 203 -2.8616 1.00000 204 -2.8067 1.00000 205 -2.7994 1.00000 206 -2.7823 1.00000 207 -2.7788 1.00000 208 -2.7463 1.00000 209 -2.7403 1.00000 210 -2.6823 1.00000 211 -2.6723 1.00000 212 -2.6648 1.00000 213 -2.6517 1.00000 214 -2.6248 1.00000 215 -2.5244 1.00000 216 -2.5062 1.00000 217 -2.5022 1.00000 218 -2.4963 1.00000 219 -2.4923 1.00000 220 -2.4526 1.00000 221 -2.3722 1.00000 222 -2.3407 1.00000 223 -2.3370 1.00000 224 -2.3327 1.00000 225 -2.3308 1.00000 226 -2.3259 1.00000 227 -2.3217 1.00000 228 -2.3182 1.00000 229 -2.2988 1.00000 230 -2.2940 1.00000 231 -2.2779 1.00000 232 -2.2588 1.00000 233 -2.2413 1.00000 234 -2.2305 1.00000 235 -2.2197 1.00000 236 -2.2065 1.00000 237 -2.1762 1.00000 238 -2.1255 1.00000 239 -2.1193 1.00000 240 -2.1167 1.00000 241 -2.0942 1.00000 242 -2.0678 1.00000 243 -2.0538 1.00000 244 -2.0361 1.00000 245 -1.9681 1.00000 246 -1.9473 1.00000 247 -1.9207 1.00000 248 -1.9063 1.00000 249 -1.8894 1.00000 250 -1.8742 1.00000 251 -1.8554 1.00000 252 -1.8471 1.00000 253 -1.7698 1.00000 254 -1.7602 1.00000 255 -1.7407 1.00000 256 -1.7281 1.00000 257 -1.6670 1.00000 258 -1.6636 1.00000 259 -1.5810 1.00000 260 -1.5631 1.00000 261 -1.5596 1.00000 262 -1.5349 1.00000 263 -1.5274 1.00000 264 -1.5165 1.00000 265 -1.5139 1.00000 266 -1.4703 1.00000 267 -1.4571 1.00000 268 -1.3879 1.00000 269 -1.3707 1.00000 270 -1.3510 1.00000 271 -1.3485 1.00000 272 -1.3401 1.00000 273 -1.3301 1.00000 274 -1.3025 1.00000 275 -1.2902 1.00000 276 -1.2728 1.00000 277 -1.2685 1.00000 278 -1.2658 1.00000 279 -1.2611 1.00000 280 -1.2484 1.00000 281 -1.2282 1.00000 282 -1.2208 1.00000 283 -1.2066 1.00000 284 -1.1924 1.00000 285 -1.1646 1.00000 286 -1.1459 1.00000 287 -1.1350 1.00000 288 -1.1151 1.00000 289 -1.1029 1.00000 290 -1.0630 1.00000 291 -1.0571 1.00000 292 -1.0162 1.00000 293 -0.9987 1.00000 294 -0.9979 1.00000 295 -0.9887 1.00000 296 -0.9846 1.00000 297 -0.9610 1.00000 298 -0.8371 1.00000 299 -0.8310 1.00000 300 -0.7978 1.00000 301 -0.7836 1.00000 302 -0.7758 1.00000 303 -0.7696 1.00000 304 -0.7257 1.00000 305 -0.7217 1.00000 306 -0.7155 1.00000 307 -0.6667 1.00000 308 -0.6564 1.00000 309 -0.6417 1.00000 310 -0.6066 1.00000 311 -0.5961 1.00000 312 -0.5922 1.00000 313 -0.5746 1.00000 314 -0.5421 1.00000 315 -0.5296 1.00000 316 -0.5266 1.00000 317 -0.4859 1.00000 318 -0.4745 1.00000 319 -0.4734 1.00000 320 -0.4609 1.00000 321 -0.4159 1.00000 322 -0.4092 1.00000 323 -0.3798 1.00000 324 -0.3735 1.00000 325 -0.3530 1.00000 326 -0.3502 1.00000 327 -0.3450 1.00000 328 -0.3328 1.00001 329 -0.3295 1.00002 330 -0.2999 1.00053 331 -0.2926 1.00105 332 -0.2880 1.00159 333 -0.2830 1.00240 334 -0.2795 1.00317 335 -0.2701 1.00631 336 -0.2552 1.01549 337 -0.1790 0.70390 338 -0.1595 0.38103 339 -0.1550 0.31057 340 -0.1504 0.24136 341 -0.1023 -0.03493 342 -0.0969 -0.03199 343 -0.0908 -0.02699 344 -0.0849 -0.02156 345 -0.0829 -0.01976 346 -0.0769 -0.01467 347 -0.0502 -0.00241 348 -0.0480 -0.00202 349 0.0728 -0.00000 350 0.1028 -0.00000 351 0.1136 -0.00000 352 0.1406 -0.00000 353 0.1434 -0.00000 354 0.1695 -0.00000 355 0.1731 -0.00000 356 0.1843 -0.00000 357 0.3763 -0.00000 358 0.4900 -0.00000 359 0.5106 -0.00000 360 0.5139 -0.00000 361 0.6021 -0.00000 362 0.6318 -0.00000 363 0.6907 -0.00000 364 0.6980 -0.00000 365 0.7389 -0.00000 366 0.8727 -0.00000 367 1.3344 0.00000 368 1.4525 0.00000 369 1.4544 0.00000 370 1.5569 0.00000 371 1.6184 0.00000 372 1.7243 0.00000 373 1.7684 0.00000 374 1.8201 0.00000 375 1.8220 0.00000 376 1.9356 0.00000 377 1.9954 0.00000 378 2.1452 0.00000 379 2.1560 0.00000 380 2.3284 0.00000 381 2.3399 0.00000 382 2.7997 0.00000 383 2.8140 0.00000 384 2.8359 0.00000 385 2.8665 0.00000 386 3.0449 0.00000 387 3.1109 0.00000 388 3.3666 0.00000 389 3.3686 0.00000 390 3.3867 0.00000 391 3.4258 0.00000 392 3.8113 0.00000 393 3.8477 0.00000 394 3.9659 0.00000 395 4.0267 0.00000 396 4.0901 0.00000 397 4.0981 0.00000 398 4.1557 0.00000 399 4.1860 0.00000 400 4.3000 0.00000 401 4.3181 0.00000 402 4.7982 0.00000 403 5.0605 0.00000 404 5.0978 0.00000 405 5.1024 0.00000 406 5.2642 0.00000 407 5.3124 0.00000 408 5.3900 0.00000 409 5.4718 0.00000 410 5.4930 0.00000 411 5.5146 0.00000 412 5.5502 0.00000 413 5.5697 0.00000 414 5.6803 0.00000 415 5.7842 0.00000 416 5.8016 0.00000 417 5.8755 0.00000 418 5.9309 0.00000 419 5.9828 0.00000 420 6.0053 0.00000 421 6.0190 0.00000 422 6.0344 0.00000 423 6.0373 0.00000 424 6.0444 0.00000 425 6.1131 0.00000 426 6.1317 0.00000 427 6.1696 0.00000 428 6.3177 0.00000 429 6.3719 0.00000 430 6.4273 0.00000 431 6.4683 0.00000 432 6.6125 0.00000 433 6.7163 0.00000 434 6.7546 0.00000 435 6.7833 0.00000 436 6.7980 0.00000 437 6.8173 0.00000 438 6.8479 0.00000 439 6.8810 0.00000 440 6.9069 0.00000 441 6.9447 0.00000 442 6.9642 0.00000 443 6.9963 0.00000 444 7.0566 0.00000 445 7.1642 0.00000 446 7.2168 0.00000 447 7.2863 0.00000 448 7.3268 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0834 1.00000 2 -21.1837 1.00000 3 -20.8210 1.00000 4 -19.3503 1.00000 5 -12.1206 1.00000 6 -9.5221 1.00000 7 -9.1709 1.00000 8 -8.8385 1.00000 9 -8.6489 1.00000 10 -8.2287 1.00000 11 -8.2268 1.00000 12 -8.1616 1.00000 13 -7.5543 1.00000 14 -7.4718 1.00000 15 -7.3371 1.00000 16 -7.3363 1.00000 17 -7.2128 1.00000 18 -7.0409 1.00000 19 -7.0117 1.00000 20 -7.0056 1.00000 21 -6.9977 1.00000 22 -6.9909 1.00000 23 -6.8226 1.00000 24 -6.8202 1.00000 25 -6.7670 1.00000 26 -6.6660 1.00000 27 -6.6647 1.00000 28 -6.6332 1.00000 29 -6.6237 1.00000 30 -6.5971 1.00000 31 -6.5963 1.00000 32 -6.4985 1.00000 33 -6.4938 1.00000 34 -6.4632 1.00000 35 -6.3845 1.00000 36 -6.3825 1.00000 37 -6.3771 1.00000 38 -6.2748 1.00000 39 -6.2668 1.00000 40 -6.2644 1.00000 41 -6.2385 1.00000 42 -6.2353 1.00000 43 -6.1811 1.00000 44 -6.1283 1.00000 45 -6.1260 1.00000 46 -6.1079 1.00000 47 -6.0671 1.00000 48 -6.0263 1.00000 49 -6.0150 1.00000 50 -5.9498 1.00000 51 -5.9487 1.00000 52 -5.9306 1.00000 53 -5.9213 1.00000 54 -5.9070 1.00000 55 -5.8994 1.00000 56 -5.8795 1.00000 57 -5.8747 1.00000 58 -5.8627 1.00000 59 -5.8592 1.00000 60 -5.8583 1.00000 61 -5.8475 1.00000 62 -5.8458 1.00000 63 -5.8435 1.00000 64 -5.7711 1.00000 65 -5.7643 1.00000 66 -5.6946 1.00000 67 -5.6918 1.00000 68 -5.6310 1.00000 69 -5.6092 1.00000 70 -5.5945 1.00000 71 -5.5229 1.00000 72 -5.5138 1.00000 73 -5.5048 1.00000 74 -5.5024 1.00000 75 -5.4388 1.00000 76 -5.4358 1.00000 77 -5.3375 1.00000 78 -5.3111 1.00000 79 -5.2620 1.00000 80 -5.2000 1.00000 81 -5.1705 1.00000 82 -5.1356 1.00000 83 -5.1233 1.00000 84 -5.0840 1.00000 85 -5.0809 1.00000 86 -5.0510 1.00000 87 -4.9849 1.00000 88 -4.9745 1.00000 89 -4.9627 1.00000 90 -4.9487 1.00000 91 -4.9200 1.00000 92 -4.9137 1.00000 93 -4.8890 1.00000 94 -4.8813 1.00000 95 -4.8579 1.00000 96 -4.7940 1.00000 97 -4.7866 1.00000 98 -4.7342 1.00000 99 -4.7237 1.00000 100 -4.6916 1.00000 101 -4.6820 1.00000 102 -4.6630 1.00000 103 -4.6555 1.00000 104 -4.6516 1.00000 105 -4.6264 1.00000 106 -4.6142 1.00000 107 -4.5360 1.00000 108 -4.5331 1.00000 109 -4.5198 1.00000 110 -4.4998 1.00000 111 -4.4852 1.00000 112 -4.4610 1.00000 113 -4.4380 1.00000 114 -4.4161 1.00000 115 -4.4133 1.00000 116 -4.3748 1.00000 117 -4.2827 1.00000 118 -4.2766 1.00000 119 -4.2749 1.00000 120 -4.2358 1.00000 121 -4.2261 1.00000 122 -4.1645 1.00000 123 -4.1533 1.00000 124 -4.0935 1.00000 125 -4.0787 1.00000 126 -4.0698 1.00000 127 -4.0631 1.00000 128 -4.0406 1.00000 129 -4.0337 1.00000 130 -3.9861 1.00000 131 -3.9695 1.00000 132 -3.9649 1.00000 133 -3.9547 1.00000 134 -3.9490 1.00000 135 -3.9167 1.00000 136 -3.9009 1.00000 137 -3.8944 1.00000 138 -3.8819 1.00000 139 -3.8698 1.00000 140 -3.8509 1.00000 141 -3.8454 1.00000 142 -3.8182 1.00000 143 -3.7959 1.00000 144 -3.7736 1.00000 145 -3.7341 1.00000 146 -3.6810 1.00000 147 -3.6701 1.00000 148 -3.6696 1.00000 149 -3.6602 1.00000 150 -3.6557 1.00000 151 -3.6475 1.00000 152 -3.6255 1.00000 153 -3.5974 1.00000 154 -3.5769 1.00000 155 -3.5702 1.00000 156 -3.5526 1.00000 157 -3.5444 1.00000 158 -3.5395 1.00000 159 -3.5077 1.00000 160 -3.5004 1.00000 161 -3.4691 1.00000 162 -3.4661 1.00000 163 -3.4589 1.00000 164 -3.4536 1.00000 165 -3.4448 1.00000 166 -3.4247 1.00000 167 -3.4177 1.00000 168 -3.4113 1.00000 169 -3.3919 1.00000 170 -3.3468 1.00000 171 -3.3348 1.00000 172 -3.3212 1.00000 173 -3.3150 1.00000 174 -3.3059 1.00000 175 -3.2982 1.00000 176 -3.2858 1.00000 177 -3.2807 1.00000 178 -3.2606 1.00000 179 -3.2548 1.00000 180 -3.2480 1.00000 181 -3.2012 1.00000 182 -3.1835 1.00000 183 -3.1750 1.00000 184 -3.1694 1.00000 185 -3.1463 1.00000 186 -3.1371 1.00000 187 -3.1336 1.00000 188 -3.1074 1.00000 189 -3.0980 1.00000 190 -3.0946 1.00000 191 -3.0853 1.00000 192 -3.0782 1.00000 193 -3.0725 1.00000 194 -3.0684 1.00000 195 -3.0613 1.00000 196 -3.0508 1.00000 197 -3.0302 1.00000 198 -2.9886 1.00000 199 -2.9654 1.00000 200 -2.9223 1.00000 201 -2.8942 1.00000 202 -2.8912 1.00000 203 -2.8457 1.00000 204 -2.8039 1.00000 205 -2.7978 1.00000 206 -2.7913 1.00000 207 -2.7769 1.00000 208 -2.7604 1.00000 209 -2.7336 1.00000 210 -2.6839 1.00000 211 -2.6779 1.00000 212 -2.6682 1.00000 213 -2.6587 1.00000 214 -2.6285 1.00000 215 -2.5197 1.00000 216 -2.5111 1.00000 217 -2.5007 1.00000 218 -2.4987 1.00000 219 -2.4765 1.00000 220 -2.4527 1.00000 221 -2.3636 1.00000 222 -2.3401 1.00000 223 -2.3379 1.00000 224 -2.3349 1.00000 225 -2.3320 1.00000 226 -2.3266 1.00000 227 -2.3164 1.00000 228 -2.3128 1.00000 229 -2.3048 1.00000 230 -2.2976 1.00000 231 -2.2765 1.00000 232 -2.2574 1.00000 233 -2.2322 1.00000 234 -2.2268 1.00000 235 -2.2183 1.00000 236 -2.2022 1.00000 237 -2.1936 1.00000 238 -2.1342 1.00000 239 -2.1172 1.00000 240 -2.1100 1.00000 241 -2.1058 1.00000 242 -2.0685 1.00000 243 -2.0498 1.00000 244 -2.0401 1.00000 245 -1.9661 1.00000 246 -1.9506 1.00000 247 -1.9200 1.00000 248 -1.9115 1.00000 249 -1.8770 1.00000 250 -1.8663 1.00000 251 -1.8598 1.00000 252 -1.8479 1.00000 253 -1.7665 1.00000 254 -1.7587 1.00000 255 -1.7409 1.00000 256 -1.7283 1.00000 257 -1.6647 1.00000 258 -1.6631 1.00000 259 -1.5750 1.00000 260 -1.5682 1.00000 261 -1.5637 1.00000 262 -1.5351 1.00000 263 -1.5318 1.00000 264 -1.5162 1.00000 265 -1.5110 1.00000 266 -1.4709 1.00000 267 -1.4562 1.00000 268 -1.3864 1.00000 269 -1.3690 1.00000 270 -1.3567 1.00000 271 -1.3497 1.00000 272 -1.3451 1.00000 273 -1.3373 1.00000 274 -1.2945 1.00000 275 -1.2928 1.00000 276 -1.2761 1.00000 277 -1.2669 1.00000 278 -1.2637 1.00000 279 -1.2552 1.00000 280 -1.2501 1.00000 281 -1.2243 1.00000 282 -1.2186 1.00000 283 -1.2126 1.00000 284 -1.1892 1.00000 285 -1.1665 1.00000 286 -1.1505 1.00000 287 -1.1344 1.00000 288 -1.1155 1.00000 289 -1.0948 1.00000 290 -1.0604 1.00000 291 -1.0572 1.00000 292 -1.0113 1.00000 293 -1.0004 1.00000 294 -0.9962 1.00000 295 -0.9894 1.00000 296 -0.9820 1.00000 297 -0.9680 1.00000 298 -0.8344 1.00000 299 -0.8311 1.00000 300 -0.8073 1.00000 301 -0.7864 1.00000 302 -0.7759 1.00000 303 -0.7713 1.00000 304 -0.7309 1.00000 305 -0.7246 1.00000 306 -0.7122 1.00000 307 -0.6688 1.00000 308 -0.6575 1.00000 309 -0.6367 1.00000 310 -0.6069 1.00000 311 -0.5952 1.00000 312 -0.5930 1.00000 313 -0.5753 1.00000 314 -0.5425 1.00000 315 -0.5300 1.00000 316 -0.5267 1.00000 317 -0.4809 1.00000 318 -0.4774 1.00000 319 -0.4717 1.00000 320 -0.4666 1.00000 321 -0.4177 1.00000 322 -0.4082 1.00000 323 -0.3775 1.00000 324 -0.3743 1.00000 325 -0.3558 1.00000 326 -0.3520 1.00000 327 -0.3468 1.00000 328 -0.3383 1.00001 329 -0.3291 1.00002 330 -0.2986 1.00061 331 -0.2939 1.00094 332 -0.2849 1.00205 333 -0.2818 1.00265 334 -0.2713 1.00584 335 -0.2635 1.00968 336 -0.2534 1.01701 337 -0.1702 0.56099 338 -0.1550 0.30952 339 -0.1524 0.26991 340 -0.1450 0.16923 341 -0.0968 -0.03194 342 -0.0928 -0.02873 343 -0.0841 -0.02082 344 -0.0818 -0.01873 345 -0.0798 -0.01703 346 -0.0781 -0.01561 347 -0.0498 -0.00235 348 -0.0482 -0.00205 349 0.0805 -0.00000 350 0.1010 -0.00000 351 0.1134 -0.00000 352 0.1322 -0.00000 353 0.1326 -0.00000 354 0.1650 -0.00000 355 0.1674 -0.00000 356 0.1840 -0.00000 357 0.3747 -0.00000 358 0.4943 -0.00000 359 0.5114 -0.00000 360 0.5123 -0.00000 361 0.5891 -0.00000 362 0.6347 -0.00000 363 0.6865 -0.00000 364 0.7019 -0.00000 365 0.7465 -0.00000 366 0.8674 -0.00000 367 1.3340 0.00000 368 1.4514 0.00000 369 1.4610 0.00000 370 1.5467 0.00000 371 1.6217 0.00000 372 1.7314 0.00000 373 1.7573 0.00000 374 1.8193 0.00000 375 1.8217 0.00000 376 1.9461 0.00000 377 2.0012 0.00000 378 2.1445 0.00000 379 2.1481 0.00000 380 2.3284 0.00000 381 2.3352 0.00000 382 2.8021 0.00000 383 2.8196 0.00000 384 2.8409 0.00000 385 2.8535 0.00000 386 3.0404 0.00000 387 3.1082 0.00000 388 3.3660 0.00000 389 3.3706 0.00000 390 3.3928 0.00000 391 3.4210 0.00000 392 3.8073 0.00000 393 3.8475 0.00000 394 3.9352 0.00000 395 4.0231 0.00000 396 4.0712 0.00000 397 4.1390 0.00000 398 4.1424 0.00000 399 4.1790 0.00000 400 4.3111 0.00000 401 4.3212 0.00000 402 4.8104 0.00000 403 5.0691 0.00000 404 5.1027 0.00000 405 5.1088 0.00000 406 5.2709 0.00000 407 5.2921 0.00000 408 5.3569 0.00000 409 5.4781 0.00000 410 5.4919 0.00000 411 5.5063 0.00000 412 5.5292 0.00000 413 5.5588 0.00000 414 5.7361 0.00000 415 5.7982 0.00000 416 5.8088 0.00000 417 5.8845 0.00000 418 5.9252 0.00000 419 5.9756 0.00000 420 5.9884 0.00000 421 6.0233 0.00000 422 6.0326 0.00000 423 6.0375 0.00000 424 6.0457 0.00000 425 6.0868 0.00000 426 6.1221 0.00000 427 6.1463 0.00000 428 6.3176 0.00000 429 6.3686 0.00000 430 6.4528 0.00000 431 6.4943 0.00000 432 6.6445 0.00000 433 6.7011 0.00000 434 6.7478 0.00000 435 6.7687 0.00000 436 6.8110 0.00000 437 6.8246 0.00000 438 6.8487 0.00000 439 6.8623 0.00000 440 6.9012 0.00000 441 6.9281 0.00000 442 6.9797 0.00000 443 6.9959 0.00000 444 7.0255 0.00000 445 7.1749 0.00000 446 7.2443 0.00000 447 7.2699 0.00000 448 7.3496 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0834 1.00000 2 -21.1838 1.00000 3 -20.8211 1.00000 4 -19.3503 1.00000 5 -12.1206 1.00000 6 -9.1872 1.00000 7 -9.0587 1.00000 8 -9.0509 1.00000 9 -9.0377 1.00000 10 -8.6490 1.00000 11 -7.7359 1.00000 12 -7.7166 1.00000 13 -7.7095 1.00000 14 -7.4822 1.00000 15 -7.3568 1.00000 16 -7.3545 1.00000 17 -7.3517 1.00000 18 -6.8935 1.00000 19 -6.8863 1.00000 20 -6.8825 1.00000 21 -6.8773 1.00000 22 -6.8749 1.00000 23 -6.8737 1.00000 24 -6.6567 1.00000 25 -6.6107 1.00000 26 -6.5950 1.00000 27 -6.5889 1.00000 28 -6.5842 1.00000 29 -6.5834 1.00000 30 -6.5718 1.00000 31 -6.5239 1.00000 32 -6.5209 1.00000 33 -6.5184 1.00000 34 -6.5166 1.00000 35 -6.5139 1.00000 36 -6.5121 1.00000 37 -6.3855 1.00000 38 -6.3782 1.00000 39 -6.3720 1.00000 40 -6.3698 1.00000 41 -6.3664 1.00000 42 -6.3622 1.00000 43 -6.3212 1.00000 44 -6.3181 1.00000 45 -6.3134 1.00000 46 -6.1659 1.00000 47 -6.0765 1.00000 48 -6.0752 1.00000 49 -6.0719 1.00000 50 -6.0709 1.00000 51 -6.0690 1.00000 52 -6.0678 1.00000 53 -5.9534 1.00000 54 -5.9469 1.00000 55 -5.9433 1.00000 56 -5.8953 1.00000 57 -5.8804 1.00000 58 -5.8770 1.00000 59 -5.8725 1.00000 60 -5.8707 1.00000 61 -5.8674 1.00000 62 -5.6099 1.00000 63 -5.5939 1.00000 64 -5.5903 1.00000 65 -5.5757 1.00000 66 -5.5748 1.00000 67 -5.5712 1.00000 68 -5.5690 1.00000 69 -5.5677 1.00000 70 -5.5587 1.00000 71 -5.5406 1.00000 72 -5.5322 1.00000 73 -5.5286 1.00000 74 -5.4519 1.00000 75 -5.4391 1.00000 76 -5.4323 1.00000 77 -5.4272 1.00000 78 -5.4256 1.00000 79 -5.4228 1.00000 80 -5.3288 1.00000 81 -5.3061 1.00000 82 -5.3033 1.00000 83 -5.2051 1.00000 84 -5.0902 1.00000 85 -5.0867 1.00000 86 -5.0736 1.00000 87 -4.9702 1.00000 88 -4.9585 1.00000 89 -4.9560 1.00000 90 -4.9518 1.00000 91 -4.9506 1.00000 92 -4.9419 1.00000 93 -4.9310 1.00000 94 -4.9280 1.00000 95 -4.9218 1.00000 96 -4.9174 1.00000 97 -4.8900 1.00000 98 -4.8093 1.00000 99 -4.8075 1.00000 100 -4.8052 1.00000 101 -4.7023 1.00000 102 -4.6241 1.00000 103 -4.6201 1.00000 104 -4.6150 1.00000 105 -4.6062 1.00000 106 -4.6020 1.00000 107 -4.5960 1.00000 108 -4.5845 1.00000 109 -4.4933 1.00000 110 -4.4631 1.00000 111 -4.4609 1.00000 112 -4.4538 1.00000 113 -4.3459 1.00000 114 -4.3406 1.00000 115 -4.3248 1.00000 116 -4.2444 1.00000 117 -4.2424 1.00000 118 -4.2345 1.00000 119 -4.2293 1.00000 120 -4.2253 1.00000 121 -4.2210 1.00000 122 -4.2181 1.00000 123 -4.2140 1.00000 124 -4.2095 1.00000 125 -4.2085 1.00000 126 -4.2041 1.00000 127 -4.1945 1.00000 128 -3.9705 1.00000 129 -3.9388 1.00000 130 -3.9352 1.00000 131 -3.9277 1.00000 132 -3.9084 1.00000 133 -3.9011 1.00000 134 -3.8980 1.00000 135 -3.8948 1.00000 136 -3.8817 1.00000 137 -3.8458 1.00000 138 -3.8396 1.00000 139 -3.7806 1.00000 140 -3.7706 1.00000 141 -3.7664 1.00000 142 -3.7613 1.00000 143 -3.7514 1.00000 144 -3.7449 1.00000 145 -3.7390 1.00000 146 -3.6889 1.00000 147 -3.6692 1.00000 148 -3.6585 1.00000 149 -3.6545 1.00000 150 -3.6493 1.00000 151 -3.6472 1.00000 152 -3.6415 1.00000 153 -3.6401 1.00000 154 -3.6209 1.00000 155 -3.5978 1.00000 156 -3.5898 1.00000 157 -3.5852 1.00000 158 -3.5762 1.00000 159 -3.5665 1.00000 160 -3.5552 1.00000 161 -3.5311 1.00000 162 -3.5114 1.00000 163 -3.5077 1.00000 164 -3.4670 1.00000 165 -3.4518 1.00000 166 -3.4472 1.00000 167 -3.4037 1.00000 168 -3.3734 1.00000 169 -3.3712 1.00000 170 -3.3677 1.00000 171 -3.3613 1.00000 172 -3.3598 1.00000 173 -3.3539 1.00000 174 -3.3489 1.00000 175 -3.3472 1.00000 176 -3.3268 1.00000 177 -3.3234 1.00000 178 -3.3124 1.00000 179 -3.2934 1.00000 180 -3.2793 1.00000 181 -3.2738 1.00000 182 -3.2647 1.00000 183 -3.2291 1.00000 184 -3.2222 1.00000 185 -3.2166 1.00000 186 -3.2089 1.00000 187 -3.1913 1.00000 188 -3.1731 1.00000 189 -3.1469 1.00000 190 -3.1202 1.00000 191 -3.0695 1.00000 192 -3.0513 1.00000 193 -3.0467 1.00000 194 -3.0399 1.00000 195 -3.0339 1.00000 196 -3.0131 1.00000 197 -2.9568 1.00000 198 -2.9316 1.00000 199 -2.9222 1.00000 200 -2.9146 1.00000 201 -2.9123 1.00000 202 -2.8910 1.00000 203 -2.8634 1.00000 204 -2.8533 1.00000 205 -2.8040 1.00000 206 -2.7826 1.00000 207 -2.7662 1.00000 208 -2.7438 1.00000 209 -2.7396 1.00000 210 -2.6468 1.00000 211 -2.6311 1.00000 212 -2.6197 1.00000 213 -2.3938 1.00000 214 -2.3750 1.00000 215 -2.3623 1.00000 216 -2.3425 1.00000 217 -2.2898 1.00000 218 -2.2832 1.00000 219 -2.2809 1.00000 220 -2.2775 1.00000 221 -2.2751 1.00000 222 -2.2674 1.00000 223 -2.2447 1.00000 224 -2.2393 1.00000 225 -2.2293 1.00000 226 -2.1923 1.00000 227 -2.1903 1.00000 228 -2.1769 1.00000 229 -2.1696 1.00000 230 -2.1423 1.00000 231 -2.1308 1.00000 232 -2.1254 1.00000 233 -2.1238 1.00000 234 -2.1184 1.00000 235 -2.1045 1.00000 236 -2.1019 1.00000 237 -2.0853 1.00000 238 -2.0805 1.00000 239 -2.0129 1.00000 240 -2.0068 1.00000 241 -2.0024 1.00000 242 -1.9957 1.00000 243 -1.9905 1.00000 244 -1.9873 1.00000 245 -1.9698 1.00000 246 -1.9541 1.00000 247 -1.8946 1.00000 248 -1.8676 1.00000 249 -1.8643 1.00000 250 -1.8549 1.00000 251 -1.8478 1.00000 252 -1.8459 1.00000 253 -1.8359 1.00000 254 -1.8317 1.00000 255 -1.8210 1.00000 256 -1.8061 1.00000 257 -1.7975 1.00000 258 -1.7671 1.00000 259 -1.7638 1.00000 260 -1.7607 1.00000 261 -1.7240 1.00000 262 -1.5391 1.00000 263 -1.5228 1.00000 264 -1.4638 1.00000 265 -1.4240 1.00000 266 -1.4125 1.00000 267 -1.4034 1.00000 268 -1.3616 1.00000 269 -1.3600 1.00000 270 -1.3547 1.00000 271 -1.3516 1.00000 272 -1.3479 1.00000 273 -1.3317 1.00000 274 -1.2527 1.00000 275 -1.2478 1.00000 276 -1.2349 1.00000 277 -1.1514 1.00000 278 -1.1471 1.00000 279 -1.1456 1.00000 280 -1.1420 1.00000 281 -1.1405 1.00000 282 -1.1375 1.00000 283 -1.1251 1.00000 284 -1.1103 1.00000 285 -1.0841 1.00000 286 -1.0156 1.00000 287 -1.0102 1.00000 288 -0.9923 1.00000 289 -0.9878 1.00000 290 -0.9851 1.00000 291 -0.9803 1.00000 292 -0.9780 1.00000 293 -0.9723 1.00000 294 -0.9696 1.00000 295 -0.9650 1.00000 296 -0.9594 1.00000 297 -0.9473 1.00000 298 -0.9430 1.00000 299 -0.9379 1.00000 300 -0.9316 1.00000 301 -0.8747 1.00000 302 -0.8684 1.00000 303 -0.8293 1.00000 304 -0.7744 1.00000 305 -0.6916 1.00000 306 -0.6862 1.00000 307 -0.6841 1.00000 308 -0.6764 1.00000 309 -0.6716 1.00000 310 -0.6640 1.00000 311 -0.5755 1.00000 312 -0.5721 1.00000 313 -0.5690 1.00000 314 -0.4991 1.00000 315 -0.4970 1.00000 316 -0.4946 1.00000 317 -0.4933 1.00000 318 -0.4886 1.00000 319 -0.4767 1.00000 320 -0.4643 1.00000 321 -0.4575 1.00000 322 -0.4519 1.00000 323 -0.4049 1.00000 324 -0.3951 1.00000 325 -0.3945 1.00000 326 -0.3912 1.00000 327 -0.3895 1.00000 328 -0.3881 1.00000 329 -0.3495 1.00000 330 -0.3448 1.00000 331 -0.3423 1.00000 332 -0.3372 1.00001 333 -0.3339 1.00001 334 -0.3334 1.00001 335 -0.3278 1.00003 336 -0.3245 1.00004 337 -0.3202 1.00006 338 -0.3179 1.00008 339 -0.3122 1.00015 340 -0.2985 1.00061 341 -0.2931 1.00101 342 -0.2745 1.00464 343 -0.2334 1.03383 344 -0.0560 -0.00382 345 -0.0521 -0.00280 346 -0.0471 -0.00187 347 -0.0437 -0.00140 348 -0.0382 -0.00085 349 -0.0337 -0.00056 350 -0.0019 -0.00002 351 0.0027 -0.00001 352 0.0052 -0.00001 353 0.2874 -0.00000 354 0.2889 -0.00000 355 0.2965 -0.00000 356 0.2989 -0.00000 357 0.3016 -0.00000 358 0.3054 -0.00000 359 0.5119 -0.00000 360 0.5204 -0.00000 361 0.5259 -0.00000 362 0.5295 -0.00000 363 0.5319 -0.00000 364 0.5346 -0.00000 365 0.6087 -0.00000 366 0.6505 -0.00000 367 0.6786 -0.00000 368 0.8260 -0.00000 369 1.0719 -0.00000 370 1.0797 -0.00000 371 1.1745 0.00000 372 1.5567 0.00000 373 1.5660 0.00000 374 1.5723 0.00000 375 1.5838 0.00000 376 1.6212 0.00000 377 1.6539 0.00000 378 2.6134 0.00000 379 2.6231 0.00000 380 2.6718 0.00000 381 2.7391 0.00000 382 2.7638 0.00000 383 2.8274 0.00000 384 3.1376 0.00000 385 3.1412 0.00000 386 3.1468 0.00000 387 3.6096 0.00000 388 3.6149 0.00000 389 3.6213 0.00000 390 3.7753 0.00000 391 3.8372 0.00000 392 3.8532 0.00000 393 3.8590 0.00000 394 3.8861 0.00000 395 3.9083 0.00000 396 4.0506 0.00000 397 4.0799 0.00000 398 4.0998 0.00000 399 4.1442 0.00000 400 4.4848 0.00000 401 4.4877 0.00000 402 4.5116 0.00000 403 4.7438 0.00000 404 4.7799 0.00000 405 4.7920 0.00000 406 4.8220 0.00000 407 5.1710 0.00000 408 5.2608 0.00000 409 5.3755 0.00000 410 5.3983 0.00000 411 5.4234 0.00000 412 5.5432 0.00000 413 5.5926 0.00000 414 5.7972 0.00000 415 5.8092 0.00000 416 5.8362 0.00000 417 5.8800 0.00000 418 5.9255 0.00000 419 5.9354 0.00000 420 6.0203 0.00000 421 6.0606 0.00000 422 6.0849 0.00000 423 6.1055 0.00000 424 6.1714 0.00000 425 6.2458 0.00000 426 6.4420 0.00000 427 6.4625 0.00000 428 6.4876 0.00000 429 6.4961 0.00000 430 6.5223 0.00000 431 6.5451 0.00000 432 6.5721 0.00000 433 6.5981 0.00000 434 6.6619 0.00000 435 6.6882 0.00000 436 6.6951 0.00000 437 6.7152 0.00000 438 6.8450 0.00000 439 6.9356 0.00000 440 7.0096 0.00000 441 7.0497 0.00000 442 7.0897 0.00000 443 7.2451 0.00000 444 7.3845 0.00000 445 7.3927 0.00000 446 7.5210 0.00000 447 7.6656 0.00000 448 7.7859 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 -6.673 0.000 0.000 -0.012 -0.000 -6.771 0.000 0.000 0.000 -6.555 -0.001 0.000 -0.011 0.000 -6.655 -0.001 0.000 -0.001 -6.547 0.000 0.000 0.000 -0.001 -6.648 -0.012 0.000 0.000 -6.556 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.673 -0.000 -0.010 0.000 -6.771 0.000 0.000 -0.012 -0.000 -6.852 0.000 0.000 0.000 -6.655 -0.001 0.000 -0.010 0.000 -6.740 -0.001 0.000 -0.001 -6.648 0.000 0.000 0.000 -0.001 -6.733 -0.012 0.000 0.000 -6.657 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.771 -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 -6.673 0.000 0.000 -0.012 -0.000 -6.771 0.000 0.000 0.000 -6.555 -0.001 0.000 -0.011 0.000 -6.655 -0.001 0.000 -0.001 -6.547 0.000 0.000 0.000 -0.001 -6.648 -0.012 0.000 0.000 -6.556 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.673 -0.000 -0.010 0.000 -6.771 0.000 0.000 -0.012 -0.000 -6.852 0.000 0.000 0.000 -6.655 -0.001 0.000 -0.010 0.000 -6.740 -0.001 0.000 -0.001 -6.648 0.000 0.000 0.000 -0.001 -6.733 -0.012 0.000 0.000 -6.657 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.771 -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 3.146 -0.001 0.004 -0.229 -0.002 -2.112 0.001 -0.003 0.049 0.001 0.001 0.000 0.000 -0.000 -0.051 0.000 -0.001 4.048 -0.014 0.002 -0.222 0.001 -2.230 0.006 -0.000 0.054 -0.009 0.002 -0.264 -0.001 -0.001 0.015 0.004 -0.014 4.327 0.007 -0.011 -0.003 0.006 -2.749 -0.004 0.008 0.861 -0.143 -0.000 -0.324 -0.000 0.000 -0.229 0.002 0.007 4.013 0.001 0.057 -0.000 -0.004 -2.212 -0.000 0.004 -0.001 -0.000 -0.000 -0.264 -0.000 -0.002 -0.222 -0.011 0.001 3.146 0.001 0.046 0.008 -0.000 -2.116 -0.005 0.000 -0.050 0.001 0.001 0.003 -2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.001 0.072 -0.001 -0.001 0.000 -0.000 0.000 0.050 0.000 0.001 -2.230 0.006 -0.000 0.046 -0.001 2.246 -0.001 -0.001 0.073 0.006 -0.001 0.250 0.002 0.000 -0.017 -0.003 0.006 -2.749 -0.004 0.008 0.001 -0.001 2.945 0.002 -0.006 -0.749 0.099 0.000 0.378 0.000 0.000 0.049 -0.000 -0.004 -2.212 -0.000 0.072 -0.001 0.002 2.239 -0.001 -0.003 0.000 -0.000 -0.000 0.251 0.000 0.001 0.054 0.008 -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 -0.009 0.861 0.004 -0.005 -0.001 0.006 -0.749 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.000 -0.000 0.000 0.002 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.000 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 0.001 -0.000 0.279 0.000 -0.000 -0.014 -0.000 -0.001 -0.324 -0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000 -0.051 -0.001 -0.000 -0.264 0.001 0.050 0.000 0.000 0.251 -0.001 -0.000 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) -37.70854 E6 (eV) : -19.9385 E8 (eV) : -17.7700 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389258.61345388565.46606************ -420.63940 -173.24513 1.24243 Hartree399533.64972399023.26533************ -286.07597 -156.01012 32.24880 E(xc) -2990.23777 -2990.78112 -3008.83728 -0.57220 -0.20235 -0.16376 Local ************************806871.50445 688.75963 327.18605 -40.51044 n-local 307.95105 302.63497 240.71494 0.61800 2.19464 1.48041 augment 3335.61453 3337.94561 3449.77735 0.60360 -0.88713 -0.32134 Kinetic 9856.02669 9872.81614 10147.64698 18.31200 0.05023 6.00122 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.68286 -39.61297 -26.72989 0.02388 0.01493 -0.01655 ------------------------------------------------------------------------------------- Total -68.54683 -65.85203 -3.66344 1.02954 -0.89889 -0.03924 in kB -35.51117 -34.11511 -1.89787 0.53336 -0.46568 -0.02033 external pressure = -23.84 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.565E+00 0.278E+00 0.287E+04 0.555E+00 -.244E+00 -.287E+04 0.136E-01 -.375E-01 -.102E+01 -.128E-02 0.282E-03 0.501E-01 0.419E+00 -.736E+00 0.287E+04 -.406E+00 0.732E+00 -.287E+04 -.107E-01 0.234E-02 -.991E+00 -.202E-03 -.849E-03 0.497E-01 0.978E-01 -.569E+00 0.287E+04 -.728E-01 0.585E+00 -.287E+04 -.267E-01 -.164E-01 -.103E+01 0.793E-03 0.523E-03 0.494E-01 0.109E+01 -.180E+01 0.287E+04 -.108E+01 0.180E+01 -.287E+04 -.722E-02 -.210E-02 -.103E+01 0.180E-02 -.105E-02 0.493E-01 0.812E+00 0.163E+01 0.287E+04 -.820E+00 -.160E+01 -.287E+04 0.140E-01 -.271E-01 -.104E+01 -.686E-03 0.404E-03 0.498E-01 0.531E+00 0.112E+01 0.287E+04 -.520E+00 -.111E+01 -.287E+04 -.908E-02 -.170E-01 -.108E+01 0.475E-03 0.673E-03 0.498E-01 -.710E+00 0.226E+01 0.287E+04 0.716E+00 -.223E+01 -.287E+04 -.553E-02 -.362E-01 -.105E+01 -.280E-03 0.147E-02 0.500E-01 0.146E+01 0.514E+00 0.287E+04 -.146E+01 -.512E+00 -.287E+04 -.689E-02 0.122E-02 -.104E+01 0.509E-03 -.798E-03 0.496E-01 -.258E+00 -.201E+01 0.287E+04 0.255E+00 0.201E+01 -.287E+04 0.700E-02 -.487E-02 -.102E+01 0.574E-04 -.924E-04 0.492E-01 -.415E-01 -.105E+01 0.288E+04 0.155E-01 0.107E+01 -.287E+04 0.316E-01 -.224E-01 -.102E+01 -.136E-02 -.956E-04 0.494E-01 -.140E+01 -.905E+00 0.287E+04 0.139E+01 0.898E+00 -.287E+04 0.236E-01 0.587E-02 -.992E+00 -.165E-02 -.970E-05 0.500E-01 0.375E+00 -.155E+01 0.288E+04 -.378E+00 0.157E+01 -.288E+04 0.442E-02 -.230E-01 -.102E+01 0.185E-02 0.353E-03 0.485E-01 -.145E+01 0.103E+01 0.287E+04 0.145E+01 -.104E+01 -.287E+04 0.365E-02 0.994E-02 -.106E+01 -.981E-03 0.683E-03 0.498E-01 -.810E+00 0.141E+01 0.288E+04 0.816E+00 -.139E+01 -.287E+04 -.886E-02 -.185E-01 -.104E+01 0.109E-02 0.235E-03 0.493E-01 -.574E+00 0.857E+00 0.287E+04 0.573E+00 -.866E+00 -.287E+04 0.226E-02 0.777E-02 -.990E+00 -.528E-05 -.884E-03 0.498E-01 0.819E+00 0.806E+00 0.288E+04 -.821E+00 -.786E+00 -.288E+04 0.510E-02 -.167E-01 -.103E+01 -.128E-03 -.822E-03 0.489E-01 0.428E+00 -.201E+01 0.106E+04 -.432E+00 0.202E+01 -.106E+04 0.900E-02 -.167E-01 -.373E+00 -.165E-02 0.115E-03 0.161E+00 -.190E+01 0.506E+00 0.107E+04 0.190E+01 -.480E+00 -.107E+04 -.395E-02 -.291E-01 -.428E+00 -.165E-03 0.754E-03 0.160E+00 -.253E+01 -.258E+01 0.107E+04 0.253E+01 0.261E+01 -.107E+04 -.579E-02 -.375E-01 -.372E+00 0.849E-03 0.201E-03 0.159E+00 0.388E+01 0.799E+00 0.107E+04 -.387E+01 -.762E+00 -.107E+04 -.399E-02 -.374E-01 -.327E+00 -.189E-02 -.917E-04 0.160E+00 -.282E+00 0.140E+01 0.106E+04 0.282E+00 -.141E+01 -.106E+04 0.142E-02 0.128E-01 -.385E+00 -.315E-03 -.774E-03 0.160E+00 0.302E+01 0.403E+01 0.106E+04 -.297E+01 -.403E+01 -.106E+04 -.537E-01 0.793E-03 -.408E+00 -.519E-04 -.149E-02 0.160E+00 0.589E+00 -.151E+01 0.107E+04 -.565E+00 0.153E+01 -.107E+04 -.305E-01 -.206E-01 -.351E+00 0.151E-02 -.421E-03 0.159E+00 0.137E+01 0.229E+01 0.106E+04 -.130E+01 -.228E+01 -.106E+04 -.715E-01 -.937E-03 -.439E+00 0.174E-03 0.850E-03 0.160E+00 -.346E+01 0.464E+00 0.108E+04 0.343E+01 -.421E+00 -.108E+04 0.182E-01 -.429E-01 -.391E+00 0.154E-02 0.188E-03 0.158E+00 -.640E+00 -.553E+01 0.107E+04 0.641E+00 0.554E+01 -.107E+04 0.258E-02 -.563E-02 -.339E+00 0.213E-02 0.253E-03 0.157E+00 0.142E+01 0.726E+00 0.108E+04 -.142E+01 -.730E+00 -.108E+04 0.360E-02 0.878E-02 -.327E+00 0.529E-03 -.709E-03 0.158E+00 0.258E+01 -.513E+01 0.107E+04 -.258E+01 0.513E+01 -.107E+04 0.924E-02 0.819E-02 -.354E+00 -.133E-02 -.473E-04 0.160E+00 -.287E+01 0.360E+01 0.106E+04 0.286E+01 -.360E+01 -.106E+04 0.987E-02 0.897E-02 -.396E+00 -.255E-03 0.155E-02 0.160E+00 -.252E+00 0.544E+00 0.106E+04 0.233E+00 -.564E+00 -.106E+04 0.257E-01 0.194E-01 -.421E+00 -.212E-02 0.275E-04 0.161E+00 -.104E+01 0.528E+01 0.107E+04 0.992E+00 -.529E+01 -.107E+04 0.478E-01 0.749E-02 -.417E+00 0.129E-03 -.864E-03 0.160E+00 0.397E-01 -.279E+01 0.105E+04 -.375E-01 0.269E+01 -.105E+04 -.140E-02 0.926E-01 -.505E+00 0.917E-03 0.543E-03 0.160E+00 0.907E+01 0.174E+02 -.745E+03 -.903E+01 -.174E+02 0.745E+03 -.350E-01 0.362E-02 0.284E+00 -.147E-03 -.299E-02 0.157E+00 0.149E+02 -.541E+01 -.733E+03 -.149E+02 0.541E+01 0.733E+03 0.171E-01 0.109E-01 0.382E+00 -.235E-02 0.174E-03 0.157E+00 0.999E+01 0.956E+01 -.766E+03 -.100E+02 -.955E+01 0.766E+03 0.268E-01 -.536E-02 0.378E+00 -.732E-03 -.509E-03 0.156E+00 0.260E+01 -.367E+01 -.765E+03 -.263E+01 0.364E+01 0.764E+03 0.312E-01 0.337E-01 0.415E+00 -.862E-03 0.109E-02 0.156E+00 0.248E+01 0.139E+02 -.779E+03 -.246E+01 -.139E+02 0.778E+03 -.140E-01 0.135E-01 0.375E+00 -.115E-02 -.152E-02 0.157E+00 -.389E+01 -.558E+01 -.781E+03 0.388E+01 0.557E+01 0.781E+03 0.111E-01 0.890E-02 0.399E+00 0.142E-02 0.861E-03 0.156E+00 0.276E+01 0.635E+01 -.782E+03 -.276E+01 -.637E+01 0.781E+03 0.179E-02 0.185E-01 0.390E+00 0.152E-02 -.658E-03 0.156E+00 0.703E+01 -.619E+01 -.773E+03 -.701E+01 0.625E+01 0.773E+03 -.166E-01 -.666E-01 0.403E+00 -.289E-02 0.556E-03 0.157E+00 -.157E+02 -.761E+01 -.746E+03 0.157E+02 0.759E+01 0.746E+03 -.229E-01 0.220E-01 0.417E+00 0.241E-02 0.514E-03 0.155E+00 -.847E+01 0.142E+02 -.742E+03 0.856E+01 -.142E+02 0.741E+03 -.981E-01 0.191E-01 0.442E+00 0.288E-03 -.153E-02 0.155E+00 -.243E+01 -.856E+01 -.719E+03 0.242E+01 0.857E+01 0.719E+03 0.134E-01 -.161E-01 0.323E+00 0.810E-03 -.440E-03 0.156E+00 -.958E+01 0.544E+01 -.771E+03 0.958E+01 -.552E+01 0.770E+03 -.610E-02 0.900E-01 0.420E+00 0.620E-03 0.807E-03 0.155E+00 -.669E+01 -.154E+02 -.756E+03 0.668E+01 0.154E+02 0.755E+03 0.626E-02 -.976E-01 0.457E+00 0.240E-02 0.147E-02 0.155E+00 -.174E+01 -.151E+01 -.786E+03 0.172E+01 0.152E+01 0.786E+03 0.173E-01 -.452E-02 0.375E+00 0.128E-02 0.108E-02 0.155E+00 0.376E+01 -.191E+02 -.772E+03 -.376E+01 0.190E+02 0.772E+03 0.337E-02 0.799E-01 0.228E+00 -.933E-03 0.828E-03 0.156E+00 -.337E+01 0.618E+01 -.783E+03 0.338E+01 -.618E+01 0.782E+03 -.181E-01 -.371E-02 0.378E+00 -.165E-02 0.300E-03 0.156E+00 0.120E+02 0.601E+02 -.242E+04 -.120E+02 -.606E+02 0.242E+04 -.520E-01 0.522E+00 0.149E+01 -.997E-03 -.279E-02 0.487E-01 0.263E+02 0.597E+02 -.260E+04 -.262E+02 -.598E+02 0.260E+04 -.493E-02 0.173E+00 0.960E+00 0.716E-03 -.252E-02 0.458E-01 0.688E+02 0.563E+02 -.250E+04 -.693E+02 -.571E+02 0.250E+04 0.515E+00 0.837E+00 0.223E+01 -.495E-03 -.134E-02 0.485E-01 -.106E+02 0.671E+02 -.258E+04 0.106E+02 -.671E+02 0.258E+04 -.249E-01 0.520E-01 0.860E+00 -.247E-02 -.243E-02 0.456E-01 0.236E+02 -.828E+02 -.246E+04 -.233E+02 0.837E+02 0.245E+04 -.323E+00 -.836E+00 0.227E+01 -.173E-02 0.737E-03 0.487E-01 0.118E+02 -.241E+02 -.262E+04 -.118E+02 0.242E+02 0.262E+04 0.619E-01 -.789E-01 0.875E+00 -.276E-02 -.131E-03 0.461E-01 0.521E+02 -.276E+02 -.257E+04 -.525E+02 0.278E+02 0.257E+04 0.379E+00 -.237E+00 0.120E+01 -.184E-02 0.202E-02 0.483E-01 0.875E+01 0.747E+01 -.264E+04 -.877E+01 -.744E+01 0.264E+04 0.187E-01 -.226E-01 0.958E+00 -.718E-03 0.524E-03 0.454E-01 0.116E+02 0.175E+02 -.264E+04 -.117E+02 -.176E+02 0.264E+04 0.479E-01 0.117E+00 0.955E+00 0.174E-02 -.296E-03 0.458E-01 -.148E+01 0.119E+02 -.261E+04 0.137E+01 -.120E+02 0.261E+04 0.993E-01 0.203E-01 0.976E+00 0.670E-03 0.728E-03 0.456E-01 -.278E+02 0.191E+02 -.263E+04 0.278E+02 -.192E+02 0.263E+04 0.146E-01 0.376E-01 0.927E+00 0.184E-04 -.375E-03 0.454E-01 -.789E+02 0.225E+02 -.252E+04 0.791E+02 -.226E+02 0.252E+04 -.153E+00 0.128E+00 0.657E+00 0.789E-03 -.490E-03 0.457E-01 -.133E+02 -.229E+02 -.263E+04 0.133E+02 0.230E+02 0.263E+04 -.385E-01 -.578E-01 0.948E+00 0.316E-02 0.151E-02 0.459E-01 -.464E+02 -.846E+02 -.247E+04 0.467E+02 0.847E+02 0.246E+04 -.358E+00 -.348E-01 0.421E+00 0.148E-02 0.133E-02 0.491E-01 -.676E+01 -.522E+02 -.262E+04 0.682E+01 0.524E+02 0.262E+04 -.603E-01 -.157E+00 0.949E+00 0.339E-03 0.983E-03 0.465E-01 -.360E+02 -.290E+02 -.261E+04 0.360E+02 0.291E+02 0.261E+04 -.495E-01 -.453E-01 0.934E+00 0.217E-02 0.252E-02 0.457E-01 -.132E+02 0.232E+02 -.224E+03 0.122E+02 -.223E+02 0.220E+03 0.121E+01 -.158E+01 0.519E+01 -.116E-03 0.648E-04 -.415E-02 -.552E+02 -.386E+02 -.247E+03 0.610E+02 0.420E+02 0.240E+03 -.417E+01 -.239E+01 0.634E+01 -.210E-04 0.954E-04 -.351E-02 -.331E+02 0.335E+02 -.315E+03 0.410E+02 -.373E+02 0.319E+03 -.715E+01 0.364E+01 -.299E+01 -.369E-03 0.172E-03 -.420E-02 0.211E+02 -.935E+02 -.332E+03 -.214E+02 0.102E+03 0.335E+03 0.207E+00 -.808E+01 -.284E+01 -.464E-04 -.353E-03 -.427E-02 -.390E+02 -.133E+03 -.170E+04 0.125E+02 0.128E+03 0.171E+04 0.247E+02 0.402E+01 -.124E+02 -.753E-03 -.403E-03 -.238E-01 0.173E+03 -.251E+01 -.181E+04 -.205E+03 -.195E+02 0.179E+04 0.315E+02 0.220E+02 0.222E+02 0.146E-04 0.348E-03 -.246E-01 -.200E+03 0.246E+03 -.166E+04 0.225E+03 -.276E+03 0.167E+04 -.261E+02 0.301E+02 -.945E+01 -.986E-03 0.773E-03 -.252E-01 0.252E+03 0.336E+01 -.166E+04 -.298E+03 -.170E+00 0.166E+04 0.480E+02 -.436E+01 -.327E+01 0.533E-03 0.145E-03 -.265E-01 -.166E+03 -.743E+02 -.174E+04 0.169E+03 0.834E+02 0.175E+04 -.268E+01 -.806E+01 -.152E+02 -.851E-03 0.886E-04 -.259E-01 ----------------------------------------------------------------------------------------------- -.655E+02 -.355E+02 0.493E+01 -.369E-12 0.128E-12 -.978E-11 0.655E+02 0.355E+02 -.114E+02 -.251E-02 0.105E-02 0.645E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00164 6.36619 0.02009 0.001722 -0.003568 -0.003290 9.61853 8.76676 0.01580 0.002347 -0.002231 0.004890 8.23233 6.36703 0.02014 -0.000770 -0.000738 -0.015750 6.84434 8.76717 0.02678 0.000536 -0.002306 -0.006379 12.38663 3.96467 0.02116 0.004688 -0.001395 -0.001360 11.00365 1.56244 0.03062 0.002396 -0.000906 0.000562 9.61779 3.96463 0.02308 -0.000528 -0.001675 -0.011372 2.68864 1.56529 0.02084 -0.000783 0.002826 -0.003196 15.15972 8.76653 0.03135 0.004308 -0.002230 -0.000028 13.77167 6.36764 0.01678 0.004192 -0.002700 -0.002905 12.38694 8.76607 0.02276 0.003393 -0.000609 0.005594 5.45867 6.36667 0.01669 0.003316 -0.003432 -0.006785 8.23072 1.56241 0.02673 0.001771 0.001839 -0.002089 6.84663 3.96363 0.02069 -0.001602 0.001137 -0.004880 5.45978 1.56322 0.02573 0.001236 -0.002521 -0.007006 4.07311 3.96397 0.01675 0.002474 0.002032 -0.010737 12.38745 7.16129 2.31769 0.002959 -0.001964 -0.007052 11.00338 4.75773 2.31798 -0.000940 -0.001638 -0.013429 9.61825 7.16451 2.31451 -0.003329 -0.003310 -0.007155 13.77350 4.76031 2.30767 0.003956 -0.000802 -0.001001 11.00325 9.56072 2.32347 0.001179 0.002444 -0.002790 4.07714 2.36121 2.31948 -0.006482 -0.001601 -0.019496 8.23494 9.56590 2.31457 -0.004675 -0.001509 -0.005024 12.39305 2.35728 2.32194 -0.001660 0.006319 0.003932 8.23232 4.76020 2.31224 -0.004369 0.000242 -0.004274 6.84344 7.16147 2.31381 0.005180 -0.002980 -0.000613 5.45868 4.75879 2.30722 0.002039 0.003796 -0.011812 15.15999 7.15910 2.31707 0.002282 0.001230 -0.004497 9.61917 2.35523 2.32156 -0.002045 0.005786 -0.001182 13.77295 9.56061 2.32664 0.003920 -0.000664 -0.003815 6.84550 2.35880 2.32195 0.001873 0.002162 -0.009014 16.54702 9.55491 2.33489 0.001736 -0.000188 -0.004190 5.46102 3.15263 4.57341 0.004593 0.002092 -0.013486 4.06890 5.55259 4.55358 0.003821 0.006207 0.008065 2.68374 3.15222 4.57348 -0.003814 0.002865 0.000993 12.38378 5.55063 4.56884 0.001400 0.000890 -0.009988 6.84596 0.75602 4.58680 0.003688 0.005164 -0.004840 11.00188 7.95675 4.58103 0.002937 0.001468 -0.010747 4.07288 0.75855 4.58194 -0.001384 -0.006052 -0.007573 13.77371 7.96172 4.57693 -0.000480 -0.002470 -0.002520 9.62165 5.55330 4.56632 -0.018854 0.005156 0.019213 8.24094 3.15087 4.57073 -0.014863 0.008364 0.004766 6.84578 5.55588 4.55644 0.000011 -0.004690 0.019568 11.00529 3.14565 4.57929 -0.010013 0.015159 0.002072 8.23069 7.97073 4.56303 0.004259 -0.036043 0.027333 1.30021 0.75466 4.58664 -0.002029 -0.000620 -0.013069 5.45914 7.95063 4.59120 0.000432 -0.007022 0.001022 9.61869 0.75194 4.59081 -0.003651 0.004721 -0.004723 6.84879 3.93736 6.84346 -0.007665 0.004536 0.008156 5.45510 1.54330 6.88536 0.013840 0.013511 -0.021203 4.05114 3.93928 6.84126 0.027639 -0.009046 -0.020634 8.23088 1.54735 6.88939 -0.000821 0.004066 -0.023225 5.45449 6.34742 6.85097 -0.001857 -0.009762 -0.011323 15.15361 8.75371 6.89242 0.000483 0.001057 -0.014231 13.75381 6.35884 6.84167 -0.002082 -0.001907 -0.005759 12.38436 8.75457 6.88666 -0.001609 0.011615 -0.016233 2.67938 1.54483 6.88544 0.004222 0.000449 -0.021233 12.37830 3.94929 6.87771 -0.010779 0.002872 -0.017768 10.99876 1.54821 6.89307 -0.010426 0.011579 -0.023972 9.62269 3.94715 6.87619 -0.003531 0.002102 -0.050404 9.61647 8.75735 6.88066 -0.010387 -0.018999 -0.023779 8.24367 6.36745 6.83273 -0.013092 0.040421 -0.095222 6.84658 8.75714 6.88535 0.000812 -0.020344 -0.026076 11.00239 6.35466 6.87838 -0.023596 -0.013768 -0.021939 8.35114 3.64041 9.66271 0.221996 -0.680051 1.102570 8.19661 5.40470 8.78279 1.672377 0.957962 -0.734498 5.53633 4.87363 9.57452 0.669878 -0.136123 0.255772 4.71892 6.17270 9.55760 -0.083138 0.465307 0.246466 7.67021 5.10662 9.53366 -1.828242 -0.466291 1.566376 4.72087 5.26558 9.22773 -0.627724 -0.078212 -0.385183 8.61761 3.30457 10.64257 -1.145633 0.017203 -0.053656 6.31265 4.55281 11.46178 1.396225 -1.161167 0.439726 7.78915 4.48224 11.41450 -0.233268 1.076957 -1.912671 ----------------------------------------------------------------------------------- total drift: -0.000514 -0.000024 0.006131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.4746600694 eV energy without entropy= -453.4729506769 energy(sigma->0) = -453.47409027 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 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 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.197 7.834 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.197 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.836 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.837 45 0.366 0.273 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.214 7.800 50 0.375 0.213 7.204 7.792 51 0.367 0.212 7.210 7.789 52 0.375 0.215 7.202 7.792 53 0.363 0.215 7.207 7.785 54 0.374 0.213 7.206 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 7.208 7.800 61 0.376 0.215 7.201 7.792 62 0.381 0.224 7.215 7.820 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.202 7.793 65 1.039 0.646 0.329 2.014 66 1.196 0.745 0.366 2.307 67 1.172 0.672 0.364 2.208 68 1.191 0.645 0.362 2.198 69 0.152 0.630 0.000 0.782 70 0.147 0.642 0.000 0.789 71 0.153 0.626 0.000 0.778 72 0.155 0.620 0.000 0.775 73 0.534 0.661 0.080 1.275 -------------------------------------------------- tot 29.42 21.49 462.35 513.26 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 0.000 0.000 -0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 0.000 0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5572.378 User time (sec): 4545.185 System time (sec): 1027.193 Elapsed time (sec): 5575.420 Maximum memory used (kb): 211696. Average memory used (kb): N/A Minor page faults: 534914 Major page faults: 7 Voluntary context switches: 2859