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 2024.09.29 10:28:40 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 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 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 2.80 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 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 5 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 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 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 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 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 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 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 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 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 47 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 34 2.77 27 2.78 51 2.78 35 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 33 2.77 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 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- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 19 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 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 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.78 44 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78 41 2.79 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 66 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 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 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 60 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 64 2.77 52 2.77 62 2.78 66 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.28 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 53 2.79 45 2.79 49 2.79 43 2.79 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.579 0.360 0.331- 71 1.00 66 1.99 73 2.04 66 0.463 0.551 0.305- 69 1.01 65 1.99 62 2.28 49 2.77 60 2.78 67 0.244 0.509 0.331- 70 0.98 68 1.54 68 0.103 0.646 0.330- 70 0.97 67 1.54 69 0.413 0.564 0.335- 66 1.01 70 0.152 0.554 0.316- 68 0.97 67 0.98 71 0.602 0.341 0.364- 65 1.00 72 0.340 0.463 0.393- 73 0.461 0.480 0.385- 65 2.04 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660765220 0.663003550 0.000700650 0.410997450 0.913057740 0.000582160 0.410935310 0.663099590 0.000723020 0.160762850 0.913078810 0.000975220 0.910727920 0.412899440 0.000728170 0.911078910 0.162715420 0.001073740 0.660993370 0.412907090 0.000812650 0.160921920 0.162996130 0.000670360 0.910834280 0.913023370 0.001148370 0.910545910 0.663184390 0.000601690 0.660720130 0.913000100 0.000824280 0.160809030 0.663065860 0.000611870 0.660969110 0.162755370 0.000937790 0.411097910 0.412832520 0.000744400 0.411024280 0.162799040 0.000862870 0.160910830 0.412859880 0.000541040 0.744355720 0.745782890 0.079773680 0.744640050 0.495433970 0.079799180 0.494359160 0.746131160 0.079689190 0.994397010 0.495724110 0.079405880 0.494518210 0.995711560 0.079986670 0.244629950 0.245784320 0.079718420 0.244546800 0.996181550 0.079683840 0.994962760 0.245373700 0.079906640 0.494512430 0.495769120 0.079660090 0.244281900 0.745786000 0.079747150 0.244466170 0.495608300 0.079441040 0.994607180 0.745536070 0.079825940 0.744956210 0.245226190 0.079938680 0.744409330 0.995659430 0.080107410 0.494566850 0.245600820 0.079908030 0.994959260 0.994930180 0.080444860 0.328390710 0.328132080 0.157315430 0.077861090 0.578156680 0.156783670 0.077720340 0.328135640 0.157296340 0.827865000 0.577975050 0.157226580 0.578126960 0.078657190 0.157855620 0.577965790 0.828546540 0.157665330 0.327807550 0.078823160 0.157669350 0.827705800 0.829058430 0.157570340 0.578453690 0.578247230 0.157268140 0.579138000 0.328090280 0.157384550 0.328041150 0.578451790 0.157027300 0.828487100 0.327643840 0.157696020 0.327456060 0.829671740 0.157200780 0.077915140 0.078332070 0.157863610 0.078563310 0.827486180 0.158261920 0.828405010 0.078138860 0.158040080 0.413008020 0.409705870 0.235704790 0.411710600 0.160647040 0.236915440 0.160616840 0.409397180 0.235227190 0.661760010 0.160989340 0.237148660 0.161624870 0.660191520 0.236286650 0.910892820 0.911490180 0.237264550 0.909331160 0.661944240 0.235466810 0.661036350 0.911640810 0.237007870 0.161216590 0.160600010 0.236914810 0.910694760 0.411082190 0.236679970 0.911278720 0.161114350 0.237235800 0.661896760 0.411088770 0.236981770 0.411325550 0.911603380 0.236788110 0.412197250 0.662124790 0.235616800 0.161666370 0.911621920 0.237008860 0.661304730 0.661546590 0.236717970 0.578744320 0.360280650 0.330978850 0.463460990 0.550794680 0.305008080 0.243707170 0.508541400 0.331061710 0.103046420 0.645984710 0.330369220 0.413159060 0.564077490 0.335105840 0.151506680 0.554026930 0.316260550 0.602177510 0.341032490 0.364333300 0.340156860 0.463265770 0.393222040 0.461477630 0.480462710 0.384775690 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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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) 0.66076522 0.66300355 0.00070065 0.41099745 0.91305774 0.00058216 0.41093531 0.66309959 0.00072302 0.16076285 0.91307881 0.00097522 0.91072792 0.41289944 0.00072817 0.91107891 0.16271542 0.00107374 0.66099337 0.41290709 0.00081265 0.16092192 0.16299613 0.00067036 0.91083428 0.91302337 0.00114837 0.91054591 0.66318439 0.00060169 0.66072013 0.91300010 0.00082428 0.16080903 0.66306586 0.00061187 0.66096911 0.16275537 0.00093779 0.41109791 0.41283252 0.00074440 0.41102428 0.16279904 0.00086287 0.16091083 0.41285988 0.00054104 0.74435572 0.74578289 0.07977368 0.74464005 0.49543397 0.07979918 0.49435916 0.74613116 0.07968919 0.99439701 0.49572411 0.07940588 0.49451821 0.99571156 0.07998667 0.24462995 0.24578432 0.07971842 0.24454680 0.99618155 0.07968384 0.99496276 0.24537370 0.07990664 0.49451243 0.49576912 0.07966009 0.24428190 0.74578600 0.07974715 0.24446617 0.49560830 0.07944104 0.99460718 0.74553607 0.07982594 0.74495621 0.24522619 0.07993868 0.74440933 0.99565943 0.08010741 0.49456685 0.24560082 0.07990803 0.99495926 0.99493018 0.08044486 0.32839071 0.32813208 0.15731543 0.07786109 0.57815668 0.15678367 0.07772034 0.32813564 0.15729634 0.82786500 0.57797505 0.15722658 0.57812696 0.07865719 0.15785562 0.57796579 0.82854654 0.15766533 0.32780755 0.07882316 0.15766935 0.82770580 0.82905843 0.15757034 0.57845369 0.57824723 0.15726814 0.57913800 0.32809028 0.15738455 0.32804115 0.57845179 0.15702730 0.82848710 0.32764384 0.15769602 0.32745606 0.82967174 0.15720078 0.07791514 0.07833207 0.15786361 0.07856331 0.82748618 0.15826192 0.82840501 0.07813886 0.15804008 0.41300802 0.40970587 0.23570479 0.41171060 0.16064704 0.23691544 0.16061684 0.40939718 0.23522719 0.66176001 0.16098934 0.23714866 0.16162487 0.66019152 0.23628665 0.91089282 0.91149018 0.23726455 0.90933116 0.66194424 0.23546681 0.66103635 0.91164081 0.23700787 0.16121659 0.16060001 0.23691481 0.91069476 0.41108219 0.23667997 0.91127872 0.16111435 0.23723580 0.66189676 0.41108877 0.23698177 0.41132555 0.91160338 0.23678811 0.41219725 0.66212479 0.23561680 0.16166637 0.91162192 0.23700886 0.66130473 0.66154659 0.23671797 0.57874432 0.36028065 0.33097885 0.46346099 0.55079468 0.30500808 0.24370717 0.50854140 0.33106171 0.10304642 0.64598471 0.33036922 0.41315906 0.56407749 0.33510584 0.15150668 0.55402693 0.31626055 0.60217751 0.34103249 0.36433330 0.34015686 0.46326577 0.39322204 0.46147763 0.48046271 0.38477569 position of ions in cartesian coordinates (Angst): 11.00116351 6.36585262 0.02035557 9.61817617 8.76675699 0.01691315 8.23185697 6.36677475 0.02100548 6.84396728 8.76695929 0.02833249 12.38603529 3.96446894 0.02115510 11.00304433 1.56231800 0.03119474 9.61729601 3.96454239 0.02360944 2.68768578 1.56501325 0.01947558 15.15962600 8.76642698 0.03336292 13.77145923 6.36758896 0.01748055 12.38650673 8.76620356 0.02394732 5.45854523 6.36645089 0.01777630 8.23032374 1.56270158 0.02724506 6.84631696 3.96382641 0.02162662 5.45945278 1.56312088 0.02506846 4.07266978 3.96408910 0.01571852 12.38680598 7.16066145 2.31761785 11.00216184 4.75692722 2.31835868 9.61705003 7.16400538 2.31516321 13.77280036 4.75971301 2.30693237 11.00234962 9.56036064 2.32380572 4.07468035 2.35990706 2.31601241 8.23354726 9.56487326 2.31500778 12.39126804 2.35596448 2.32148066 8.23088011 4.76014518 2.31431778 6.84255537 7.16069131 2.31684709 5.45775103 4.75860106 2.30795385 15.15995036 7.15829160 2.31913613 9.61865301 2.35454815 2.32241149 13.77257820 9.55986011 2.32731351 6.84468825 2.35814518 2.32152104 16.54635737 9.55285819 2.33711724 5.45981803 3.15057206 4.57039274 4.06822010 5.55119232 4.55494383 2.68068073 3.15060624 4.56983813 12.38243071 5.54944839 4.56781144 6.84566723 0.75522986 4.58608657 11.00085373 7.95531964 4.58055818 4.07132131 0.75682343 4.58067497 13.77253359 7.96023457 4.57779849 9.61874157 5.55206174 4.56901885 8.23959615 3.15017072 4.57240085 6.84357704 5.55402583 4.56202187 11.00162957 3.14588421 4.58144980 8.22971519 7.96612329 4.56706188 1.29806711 0.75210821 4.58631869 5.45815091 7.94513855 4.59789056 9.61760131 0.75025310 4.59144557 6.85016173 3.93380576 6.84779275 5.45513244 1.54245838 6.88296506 4.05021505 3.93084186 6.83391732 8.22930247 1.54574498 6.88974066 5.45165661 6.33885281 6.86469719 15.15177587 8.75170600 6.89310755 13.75111671 6.35568162 6.84087886 12.38247747 8.75315228 6.88565037 2.67766999 1.54200682 6.88294675 12.37559382 3.94702055 6.87612409 10.99638415 1.54694527 6.89227229 9.61723204 3.94708373 6.88489210 9.61375161 8.75279290 6.87926581 8.24044422 6.35741517 6.84523643 6.84590832 8.75297091 6.88567913 10.99906842 6.35186356 6.87722808 8.41367713 3.45924772 9.61573403 8.19164733 5.28847509 8.86122051 5.52103006 4.88277869 9.61814132 4.72344853 6.20244561 9.59802281 7.70758750 5.41601047 9.73563305 4.75095927 5.31950965 9.18813191 8.56677734 3.27443582 10.58476127 6.33937486 4.44806308 11.42404886 7.77977633 4.61318013 11.17866201 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4615 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4225629E+04 (-0.2538932E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14341.224058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962023 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404379.39644913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89566279 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00041185 eigenvalues EBANDS = 2472.78435880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.62902125 eV energy without entropy = 4225.62943310 energy(sigma->0) = 4225.62915853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330083E+04 (-0.3928269E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14341.224058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962023 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404379.39644913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89566279 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00090601 eigenvalues EBANDS = -1857.29823143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.45406313 eV energy without entropy = -104.45315712 energy(sigma->0) = -104.45376113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3218766E+03 (-0.3015162E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14341.224058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962023 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404379.39644913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89566279 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00592916 eigenvalues EBANDS = -2179.18170886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.33070540 eV energy without entropy = -426.33663456 energy(sigma->0) = -426.33268179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.8511315E+01 (-0.8402884E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14341.224058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962023 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404379.39644913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89566279 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00942403 eigenvalues EBANDS = -2187.69651831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84201997 eV energy without entropy = -434.85144400 energy(sigma->0) = -434.84516132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2924675E+00 (-0.2916141E+00) number of electron 674.0000010 magnetization 69.7807984 augmentation part 188.7001994 magnetization 54.6747106 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14341.224058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99065E+01 rms(broyden)= 0.99061E+01 rms(prec ) = 0.99748E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65962023 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404379.39644913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89566279 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00948110 eigenvalues EBANDS = -2187.98904282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.13448742 eV energy without entropy = -435.14396852 energy(sigma->0) = -435.13764779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.5736448E+02 (-0.1150081E+02) number of electron 674.0000010 magnetization 66.5603204 augmentation part 198.5469467 magnetization 47.9765196 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.173678 electrons x Angstroem Tr[quadrupol] -14331.729936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000882 eV added-field ion interaction 0.963802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67976E+01 rms(broyden)= 0.67974E+01 rms(prec ) = 0.70183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 1.0500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61524643 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403643.43673692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.44919820 PAW double counting = 52034.88088471 -50326.02128541 entropy T*S EENTRO = 0.00159021 eigenvalues EBANDS = -2786.09322389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.77000997 eV energy without entropy = -377.77160017 energy(sigma->0) = -377.77054004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10102 total energy-change (2. order) :-0.1527049E+03 (-0.1876187E+02) number of electron 674.0000010 magnetization 63.8050951 augmentation part 193.3072612 magnetization 51.7831672 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.440835 electrons x Angstroem Tr[quadrupol] -14352.088309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174295 eV added-field ion interaction -42.675344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95976E+01 rms(broyden)= 0.95974E+01 rms(prec ) = 0.11226E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 1.3743 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.80268811 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404414.78039314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.53957058 PAW double counting = 57001.63628368 -55337.51321366 entropy T*S EENTRO = -0.01800739 eigenvalues EBANDS = -2064.97616984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -530.47492492 eV energy without entropy = -530.45691754 energy(sigma->0) = -530.46892246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.6915760E+02 (-0.8647747E+01) number of electron 674.0000010 magnetization 62.3665607 augmentation part 199.1276189 magnetization 48.9839396 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.479363 electrons x Angstroem Tr[quadrupol] -14346.722873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.179841 eV added-field ion interaction 72.939028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70978E+01 rms(broyden)= 0.70973E+01 rms(prec ) = 0.89500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7818 1.6372 0.4757 0.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.41151397 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403920.85531202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45920318 PAW double counting = 59969.96804698 -58339.16894019 entropy T*S EENTRO = -0.01106754 eigenvalues EBANDS = -2575.95508860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.31732750 eV energy without entropy = -461.30625996 energy(sigma->0) = -461.31363832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.2298213E+02 (-0.4335049E+01) number of electron 674.0000010 magnetization 60.2356525 augmentation part 200.6535838 magnetization 49.6557146 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.911767 electrons x Angstroem Tr[quadrupol] -14334.601992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106925 eV added-field ion interaction -50.537225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63665E+01 rms(broyden)= 0.63660E+01 rms(prec ) = 0.88714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 2.0102 0.7199 0.3031 0.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.00817704 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403700.75344193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.58391603 PAW double counting = 60922.19836870 -59301.59266470 entropy T*S EENTRO = 0.00384501 eigenvalues EBANDS = -2640.61771841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -438.33520154 eV energy without entropy = -438.33904654 energy(sigma->0) = -438.33648321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) : 0.3868493E+02 (-0.4503728E+01) number of electron 674.0000011 magnetization 58.0217886 augmentation part 201.1318558 magnetization 40.3346344 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.233027 electrons x Angstroem Tr[quadrupol] -14347.664149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044479 eV added-field ion interaction 39.952656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45752E+01 rms(broyden)= 0.45749E+01 rms(prec ) = 0.55183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7512 2.2433 0.7925 0.3478 0.2641 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.56050448 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403931.75023836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.72104235 PAW double counting = 61780.38006453 -60166.66548022 entropy T*S EENTRO = 0.00351442 eigenvalues EBANDS = -2454.73399054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.65026663 eV energy without entropy = -399.65378104 energy(sigma->0) = -399.65143810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9619 total energy-change (2. order) : 0.2153613E+02 (-0.8002958E+00) number of electron 674.0000011 magnetization 57.0202899 augmentation part 200.9392198 magnetization 41.7753564 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.267486 electrons x Angstroem Tr[quadrupol] -14347.200307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002093 eV added-field ion interaction 7.070933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28491E+01 rms(broyden)= 0.28490E+01 rms(prec ) = 0.32379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 1.9518 0.8135 0.8135 0.2829 0.2829 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.72116646 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403996.40927024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.59967208 PAW double counting = 62385.35401049 -60775.16846454 entropy T*S EENTRO = 0.01259110 eigenvalues EBANDS = -2333.05815895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.11413687 eV energy without entropy = -378.12672797 energy(sigma->0) = -378.11833391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.2966177E+01 (-0.5487392E+00) number of electron 674.0000011 magnetization 55.9901277 augmentation part 201.0627662 magnetization 40.4959832 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.219557 electrons x Angstroem Tr[quadrupol] -14344.783719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001410 eV added-field ion interaction 3.838710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21914E+01 rms(broyden)= 0.21913E+01 rms(prec ) = 0.26046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6711 1.8846 0.8808 0.8808 0.4070 0.2666 0.2666 0.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.48962717 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403949.13026043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.95162352 PAW double counting = 61751.60169413 -60132.41777105 entropy T*S EENTRO = -0.00683594 eigenvalues EBANDS = -2384.47035413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.14796001 eV energy without entropy = -375.14112406 energy(sigma->0) = -375.14568136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.1868103E-01 (-0.2487008E+00) number of electron 674.0000011 magnetization 54.6409546 augmentation part 200.8682502 magnetization 38.6237443 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.052882 electrons x Angstroem Tr[quadrupol] -14343.911525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 0.766797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14126E+01 rms(broyden)= 0.14125E+01 rms(prec ) = 0.15069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6624 1.9757 0.9103 0.9103 0.6407 0.2757 0.2757 0.1113 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41904230 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403941.00351297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.73438887 PAW double counting = 61706.93378303 -60086.18703038 entropy T*S EENTRO = -0.00037448 eigenvalues EBANDS = -2388.85989206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.12927897 eV energy without entropy = -375.12890450 energy(sigma->0) = -375.12915415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.2456543E+01 (-0.1152349E+00) number of electron 674.0000010 magnetization 53.0907894 augmentation part 200.8613487 magnetization 36.8485344 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.175608 electrons x Angstroem Tr[quadrupol] -14343.771849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000902 eV added-field ion interaction -2.546358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11979E+01 rms(broyden)= 0.11979E+01 rms(prec ) = 0.13300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6379 2.0129 0.9541 0.9541 0.6217 0.1113 0.3014 0.3014 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10506687 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403948.30279149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35648252 PAW double counting = 61878.11373569 -60258.63335613 entropy T*S EENTRO = -0.01414673 eigenvalues EBANDS = -2377.04512983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.58582238 eV energy without entropy = -377.57167565 energy(sigma->0) = -377.58110680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10514 total energy-change (2. order) :-0.4917349E+01 (-0.1167386E+00) number of electron 674.0000010 magnetization 50.6674489 augmentation part 200.7789847 magnetization 34.3018866 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.202638 electrons x Angstroem Tr[quadrupol] -14344.046678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001201 eV added-field ion interaction -2.938311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11639E+01 rms(broyden)= 0.11639E+01 rms(prec ) = 0.13520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6775 2.0368 1.0941 1.0941 0.5805 0.5805 0.5252 0.2745 0.2745 0.1113 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71281514 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403964.35157849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.37060569 PAW double counting = 61928.79337484 -60309.19421039 entropy T*S EENTRO = 0.00129494 eigenvalues EBANDS = -2362.66978997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.50317152 eV energy without entropy = -382.50446646 energy(sigma->0) = -382.50360317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) :-0.5722573E+01 (-0.2570063E+00) number of electron 674.0000010 magnetization 47.6153091 augmentation part 200.4631987 magnetization 32.1748642 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.034398 electrons x Angstroem Tr[quadrupol] -14344.796173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -0.498782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10196E+01 rms(broyden)= 0.10196E+01 rms(prec ) = 0.10764E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7371 2.1106 1.3917 1.3917 0.9798 0.5660 0.5660 0.2777 0.2777 0.1113 0.2338 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15351052 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403995.29996350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.00410233 PAW double counting = 61885.65681486 -60264.64366433 entropy T*S EENTRO = 0.00361822 eigenvalues EBANDS = -2337.93447905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.22574423 eV energy without entropy = -388.22936245 energy(sigma->0) = -388.22695031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.5322939E+01 (-0.1580400E+00) number of electron 674.0000011 magnetization 46.1311572 augmentation part 200.2464519 magnetization 31.3560946 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.103962 electrons x Angstroem Tr[quadrupol] -14345.413231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 2.127839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86289E+00 rms(broyden)= 0.86287E+00 rms(prec ) = 0.91681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 2.1432 1.4290 1.4290 1.0198 0.5171 0.5171 0.5017 0.1113 0.2755 0.2755 0.2011 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.77984953 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404020.30430697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.63343851 PAW double counting = 61836.66011854 -60214.40697424 entropy T*S EENTRO = -0.00272214 eigenvalues EBANDS = -2318.74240353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.54868357 eV energy without entropy = -393.54596143 energy(sigma->0) = -393.54777619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.1174993E+01 (-0.3410585E-01) number of electron 674.0000010 magnetization 43.4339181 augmentation part 200.2021737 magnetization 28.9399254 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.078895 electrons x Angstroem Tr[quadrupol] -14345.356780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 1.850176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75158E+00 rms(broyden)= 0.75158E+00 rms(prec ) = 0.78285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 1.9438 1.9438 1.0899 1.0899 0.7149 0.7149 0.5939 0.1113 0.2759 0.2759 0.2932 0.2268 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50232146 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404021.47713986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.06018171 PAW double counting = 61800.23061472 -60177.44245435 entropy T*S EENTRO = -0.00212005 eigenvalues EBANDS = -2318.42939652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.72367618 eV energy without entropy = -394.72155613 energy(sigma->0) = -394.72296950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11312 total energy-change (2. order) :-0.2909635E+01 (-0.7306001E-01) number of electron 674.0000010 magnetization 41.4078889 augmentation part 200.1873880 magnetization 27.7254654 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.034050 electrons x Angstroem Tr[quadrupol] -14345.148206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.595321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66873E+00 rms(broyden)= 0.66872E+00 rms(prec ) = 0.70994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7331 2.1838 2.1838 0.9580 0.9580 0.8414 0.8414 0.5451 0.4085 0.1113 0.2776 0.2776 0.2538 0.2015 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24761448 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404018.03693801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.30136377 PAW double counting = 61703.30797558 -60079.27759650 entropy T*S EENTRO = -0.00421545 eigenvalues EBANDS = -2323.00583204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.63331144 eV energy without entropy = -397.62909599 energy(sigma->0) = -397.63190629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) :-0.2109918E+01 (-0.4324603E-01) number of electron 674.0000010 magnetization 40.8199123 augmentation part 200.1737311 magnetization 27.9080605 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.014708 electrons x Angstroem Tr[quadrupol] -14345.175170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.608232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60839E+00 rms(broyden)= 0.60838E+00 rms(prec ) = 0.64298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 2.1881 2.1881 0.9653 0.9653 0.8662 0.8662 0.4726 0.4529 0.2794 0.2794 0.1113 0.2538 0.2299 0.2070 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26055284 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404016.99074956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.83386713 PAW double counting = 61644.39121310 -60019.60856904 entropy T*S EENTRO = -0.01491576 eigenvalues EBANDS = -2325.44894473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.74322930 eV energy without entropy = -399.72831354 energy(sigma->0) = -399.73825738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10381 total energy-change (2. order) :-0.4998685E+00 (-0.5939381E-02) number of electron 674.0000010 magnetization 38.5484050 augmentation part 200.1683046 magnetization 25.9096358 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.013173 electrons x Angstroem Tr[quadrupol] -14345.222229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.662669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58810E+00 rms(broyden)= 0.58810E+00 rms(prec ) = 0.61500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7518 2.2558 2.2558 1.1125 1.1125 0.9888 0.9888 0.5467 0.5467 0.5757 0.1113 0.2765 0.2765 0.3211 0.2444 0.2009 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31499076 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404017.19688504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.42824735 PAW double counting = 61641.00525925 -60016.19341731 entropy T*S EENTRO = -0.01861184 eigenvalues EBANDS = -2325.41699772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.24309784 eV energy without entropy = -400.22448600 energy(sigma->0) = -400.23689389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.1759734E+01 (-0.3715655E-01) number of electron 674.0000010 magnetization 33.7103140 augmentation part 200.1494341 magnetization 22.0840017 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.021402 electrons x Angstroem Tr[quadrupol] -14345.563257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.204299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55845E+00 rms(broyden)= 0.55845E+00 rms(prec ) = 0.57580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8172 3.2572 2.0417 1.4331 1.4331 0.9560 0.9560 0.6668 0.5985 0.5985 0.1113 0.3677 0.2769 0.2769 0.2679 0.2379 0.2002 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85661319 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404020.27386080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.01966803 PAW double counting = 61648.79784328 -60024.20711081 entropy T*S EENTRO = -0.02241691 eigenvalues EBANDS = -2323.00788418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.00283149 eV energy without entropy = -401.98041458 energy(sigma->0) = -401.99535919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13949 total energy-change (2. order) :-0.3378905E+01 (-0.1312850E+00) number of electron 674.0000010 magnetization 28.1084399 augmentation part 200.1029071 magnetization 18.2908373 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.029544 electrons x Angstroem Tr[quadrupol] -14345.898516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.486199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50353E+00 rms(broyden)= 0.50351E+00 rms(prec ) = 0.52566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 4.8021 2.0962 1.5164 1.5164 0.9132 0.9132 0.7479 0.6469 0.6469 0.4989 0.1113 0.2765 0.2765 0.3275 0.2602 0.2345 0.2009 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13850035 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404020.41119419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.32183217 PAW double counting = 61627.54993967 -60003.17063575 entropy T*S EENTRO = -0.01228142 eigenvalues EBANDS = -2323.63221415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.38173661 eV energy without entropy = -405.36945519 energy(sigma->0) = -405.37764280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14406 total energy-change (2. order) :-0.3840183E+01 (-0.1498083E+00) number of electron 674.0000010 magnetization 23.6197945 augmentation part 200.0208269 magnetization 15.9707361 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.013808 electrons x Angstroem Tr[quadrupol] -14345.929480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.571013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60593E+00 rms(broyden)= 0.60591E+00 rms(prec ) = 0.65721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 6.5752 2.0964 1.5881 1.5881 0.9431 0.9431 0.7071 0.6636 0.6636 0.4982 0.4009 0.1113 0.2769 0.2769 0.2938 0.2462 0.2179 0.2001 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22333492 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404008.11032784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20430114 PAW double counting = 61549.27735115 -59924.77639434 entropy T*S EENTRO = -0.02367982 eigenvalues EBANDS = -2335.85082158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22191966 eV energy without entropy = -409.19823984 energy(sigma->0) = -409.21402638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13518 total energy-change (2. order) :-0.1950710E+01 (-0.7462768E-01) number of electron 674.0000010 magnetization 21.4325212 augmentation part 200.0090553 magnetization 15.7339274 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.004706 electrons x Angstroem Tr[quadrupol] -14345.864561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.180557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58232E+00 rms(broyden)= 0.58231E+00 rms(prec ) = 0.62701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 7.1698 2.0837 1.6180 1.6180 0.9778 0.9778 0.6838 0.6838 0.6427 0.4430 0.4430 0.1113 0.2773 0.2773 0.3122 0.2529 0.2246 0.2002 0.2055 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47176903 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403993.00998558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42950303 PAW double counting = 61495.83593812 -59871.51470925 entropy T*S EENTRO = -0.02954006 eigenvalues EBANDS = -2350.18992160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17262960 eV energy without entropy = -411.14308954 energy(sigma->0) = -411.16278291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11358 total energy-change (2. order) :-0.9126059E+00 (-0.1422656E-01) number of electron 674.0000010 magnetization 22.1327027 augmentation part 200.0052804 magnetization 17.5758530 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.010818 electrons x Angstroem Tr[quadrupol] -14345.828087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.382815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57874E+00 rms(broyden)= 0.57873E+00 rms(prec ) = 0.61505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9385 7.0490 2.0989 1.5758 1.5758 0.9414 0.9414 0.4183 0.6517 0.6517 0.6776 0.5332 0.5332 0.1113 0.2768 0.2768 0.3173 0.2571 0.2334 0.2007 0.2096 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26950840 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403984.33416712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48403257 PAW double counting = 61481.79123584 -59857.74973738 entropy T*S EENTRO = -0.02514722 eigenvalues EBANDS = -2358.35527729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08523548 eV energy without entropy = -412.06008826 energy(sigma->0) = -412.07685307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.1034907E+00 (-0.1644811E-02) number of electron 674.0000010 magnetization 24.6569547 augmentation part 200.0106861 magnetization 19.6597219 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.007389 electrons x Angstroem Tr[quadrupol] -14345.857329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.261465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55777E+00 rms(broyden)= 0.55777E+00 rms(prec ) = 0.59162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 6.9090 2.0970 1.5555 1.5307 1.5307 0.9264 0.9264 0.7088 0.6094 0.6094 0.6431 0.6431 0.1113 0.3628 0.2766 0.2766 0.3121 0.2552 0.2364 0.2008 0.2101 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39086023 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403987.61202918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39647312 PAW double counting = 61484.44974376 -59860.29037319 entropy T*S EENTRO = -0.02862537 eigenvalues EBANDS = -2355.32909227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18872620 eV energy without entropy = -412.16010082 energy(sigma->0) = -412.17918441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) : 0.3538521E+00 (-0.7318574E-02) number of electron 674.0000010 magnetization 27.1228071 augmentation part 200.0111611 magnetization 20.5880508 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.003366 electrons x Angstroem Tr[quadrupol] -14346.008469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.109056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50213E+00 rms(broyden)= 0.50213E+00 rms(prec ) = 0.52701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9998 6.7499 3.0436 2.0744 1.5093 1.5093 0.9641 0.9641 0.6652 0.6652 0.6804 0.6804 0.6580 0.4560 0.1113 0.2767 0.2767 0.3367 0.2948 0.2558 0.2351 0.2008 0.2099 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76138268 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403997.07156532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85521543 PAW double counting = 61504.71382233 -59880.49773286 entropy T*S EENTRO = -0.02737622 eigenvalues EBANDS = -2346.40293686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.83487409 eV energy without entropy = -411.80749787 energy(sigma->0) = -411.82574868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11195 total energy-change (2. order) : 0.9728445E-02 (-0.5198079E-02) number of electron 674.0000010 magnetization 32.3054489 augmentation part 200.0182435 magnetization 24.4633889 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.004525 electrons x Angstroem Tr[quadrupol] -14346.094189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.146632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49381E+00 rms(broyden)= 0.49380E+00 rms(prec ) = 0.51785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 6.5523 5.3632 2.0303 1.4939 1.4939 1.0681 1.0681 0.7559 0.7559 0.6626 0.6626 0.5727 0.5727 0.1113 0.3599 0.2767 0.2767 0.3073 0.2560 0.2358 0.2101 0.2007 0.1788 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79895832 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404001.51567281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01314243 PAW double counting = 61532.16486948 -59908.24180894 entropy T*S EENTRO = -0.01763886 eigenvalues EBANDS = -2341.86131197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.82514564 eV energy without entropy = -411.80750678 energy(sigma->0) = -411.81926602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13179 total energy-change (2. order) : 0.3100671E+00 (-0.1510207E-01) number of electron 674.0000010 magnetization 31.8856626 augmentation part 200.0272740 magnetization 22.2382698 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.003043 electrons x Angstroem Tr[quadrupol] -14346.220181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.089510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59715E+00 rms(broyden)= 0.59714E+00 rms(prec ) = 0.61254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0125 6.6782 4.7340 2.0343 1.4876 1.4876 1.0647 1.0647 0.7601 0.7601 0.6659 0.6659 0.5787 0.5787 0.1457 0.1113 0.3582 0.2767 0.2767 0.3067 0.2558 0.2358 0.2101 0.2007 0.1788 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74183724 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404005.88394444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70031816 PAW double counting = 61592.82115936 -59969.74666099 entropy T*S EENTRO = -0.00897779 eigenvalues EBANDS = -2336.97312677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51507851 eV energy without entropy = -411.50610073 energy(sigma->0) = -411.51208592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10107 total energy-change (2. order) :-0.1146830E+00 (-0.4305655E-03) number of electron 674.0000010 magnetization 20.9460927 augmentation part 200.0262704 magnetization 11.4065117 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.004213 electrons x Angstroem Tr[quadrupol] -14346.204249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.123946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58500E+00 rms(broyden)= 0.58500E+00 rms(prec ) = 0.60059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 8.1919 2.0378 2.0378 2.0385 1.5237 1.5237 1.1195 1.1195 0.8137 0.8137 0.6583 0.6583 0.5804 0.5804 0.1113 0.3719 0.2767 0.2767 0.3191 0.2923 0.2545 0.2359 0.2101 0.2008 0.1789 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77627294 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -404005.07917251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56019285 PAW double counting = 61588.10798604 -59964.97813698 entropy T*S EENTRO = -0.00898790 eigenvalues EBANDS = -2337.84223265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62976148 eV energy without entropy = -411.62077358 energy(sigma->0) = -411.62676551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16442 total energy-change (2. order) :-0.1130337E+01 (-0.6106485E-01) number of electron 674.0000010 magnetization 10.7811835 augmentation part 200.0444787 magnetization 5.5602628 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033679 electrons x Angstroem Tr[quadrupol] -14345.453755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.091263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51502E+00 rms(broyden)= 0.51499E+00 rms(prec ) = 0.52135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 13.3350 2.3595 2.3595 2.1032 1.5381 1.5381 1.2435 1.2435 0.7782 0.7782 0.6680 0.6680 0.6221 0.6221 0.5273 0.1113 0.3556 0.2767 0.2767 0.3108 0.2659 0.2575 0.2354 0.2100 0.2008 0.1788 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74355710 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403962.87753734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91813005 PAW double counting = 61475.98238759 -59852.74514851 entropy T*S EENTRO = -0.03168455 eigenvalues EBANDS = -2380.58411978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76009874 eV energy without entropy = -412.72841418 energy(sigma->0) = -412.74953722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16501 total energy-change (2. order) : 0.5745436E-01 (-0.3942636E-01) number of electron 674.0000011 magnetization 4.9235909 augmentation part 200.0864807 magnetization 3.4062243 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.076918 electrons x Angstroem Tr[quadrupol] -14344.431587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction 1.574331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46166E+00 rms(broyden)= 0.46163E+00 rms(prec ) = 0.47002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 16.1103 2.3229 2.3229 2.1372 1.5795 1.5795 1.2229 1.2229 0.7483 0.7483 0.6368 0.6368 0.6648 0.6648 0.5386 0.1113 0.3536 0.2767 0.2767 0.3152 0.2754 0.2695 0.2360 0.2360 0.2102 0.2008 0.1789 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22648479 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403917.13469167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67585363 PAW double counting = 61387.89834670 -59764.92072958 entropy T*S EENTRO = 0.01332459 eigenvalues EBANDS = -2426.29554954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70264438 eV energy without entropy = -412.71596897 energy(sigma->0) = -412.70708591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14967 total energy-change (2. order) :-0.1038365E+01 (-0.1299135E-01) number of electron 674.0000011 magnetization 4.9462858 augmentation part 200.1200276 magnetization 4.1676064 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.093669 electrons x Angstroem Tr[quadrupol] -14343.935662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 0.799277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30586E+00 rms(broyden)= 0.30585E+00 rms(prec ) = 0.31406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 16.0099 2.3227 2.3227 2.1299 1.5859 1.5859 1.2175 1.2175 0.7407 0.7407 0.6265 0.6265 0.6626 0.6626 0.5385 0.1113 0.3498 0.2767 0.2767 0.3128 0.2636 0.2636 0.2339 0.2096 0.2008 0.1785 0.1904 0.1935 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45134769 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403893.69217035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52903203 PAW double counting = 61346.99243499 -59724.02850340 entropy T*S EENTRO = 0.00662256 eigenvalues EBANDS = -2448.83408917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74100893 eV energy without entropy = -413.74763149 energy(sigma->0) = -413.74321645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.1661416E+00 (-0.3931721E-03) number of electron 674.0000011 magnetization 5.8404261 augmentation part 200.1202667 magnetization 5.0823890 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.092730 electrons x Angstroem Tr[quadrupol] -14343.893985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 0.791269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27795E+00 rms(broyden)= 0.27795E+00 rms(prec ) = 0.28390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2320 15.8092 2.3621 2.3621 2.0827 1.5972 1.5972 1.2268 1.2268 0.7174 0.7174 0.6296 0.6296 0.6611 0.6611 0.5388 0.5388 0.5321 0.1113 0.3550 0.2767 0.2767 0.3093 0.2673 0.2582 0.2353 0.2098 0.2008 0.2033 0.1788 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44334452 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403892.22339215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35289163 PAW double counting = 61355.28302489 -59732.36092397 entropy T*S EENTRO = 0.00604618 eigenvalues EBANDS = -2450.24245840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90715057 eV energy without entropy = -413.91319675 energy(sigma->0) = -413.90916596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10823 total energy-change (2. order) :-0.2339130E+00 (-0.7044852E-03) number of electron 674.0000011 magnetization 4.5013322 augmentation part 200.1221408 magnetization 3.6369136 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.091938 electrons x Angstroem Tr[quadrupol] -14343.847965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 0.784510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26547E+00 rms(broyden)= 0.26547E+00 rms(prec ) = 0.27331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 18.7481 2.3601 2.3601 1.8439 1.8439 1.7819 1.2919 1.2919 0.9611 0.9611 0.6918 0.6918 0.6630 0.6630 0.6473 0.6473 0.5384 0.1113 0.3634 0.2767 0.2767 0.3250 0.3040 0.2589 0.2508 0.2358 0.2100 0.2008 0.1871 0.1788 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43658979 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403890.79505745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09044396 PAW double counting = 61383.60136439 -59760.90274155 entropy T*S EENTRO = 0.00863939 eigenvalues EBANDS = -2451.41461886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14106361 eV energy without entropy = -414.14970300 energy(sigma->0) = -414.14394340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14288 total energy-change (2. order) :-0.7575335E+00 (-0.4629402E-02) number of electron 674.0000011 magnetization 2.0906126 augmentation part 200.1799573 magnetization 1.5165774 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.120937 electrons x Angstroem Tr[quadrupol] -14343.377138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction 5.722772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16226E+00 rms(broyden)= 0.16226E+00 rms(prec ) = 0.16891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 21.0966 2.1463 2.1463 2.1225 2.1225 1.6145 1.3908 1.3908 1.0110 1.0110 0.7434 0.7434 0.6523 0.6523 0.6343 0.6343 0.6143 0.4803 0.1113 0.3594 0.2767 0.2767 0.3108 0.2865 0.2524 0.2524 0.2356 0.2100 0.2008 0.1874 0.1788 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.37467168 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403863.05790198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03939214 PAW double counting = 61450.93235646 -59829.29665209 entropy T*S EENTRO = 0.00388677 eigenvalues EBANDS = -2482.72866686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89859715 eV energy without entropy = -414.90248392 energy(sigma->0) = -414.89989274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13562 total energy-change (2. order) :-0.5411640E+00 (-0.3162254E-02) number of electron 674.0000011 magnetization 1.3028454 augmentation part 200.2133367 magnetization 1.1915245 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.134007 electrons x Angstroem Tr[quadrupol] -14342.693347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction 3.942281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10946E+00 rms(broyden)= 0.10946E+00 rms(prec ) = 0.11544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 21.6564 2.1048 2.1048 2.2278 2.2278 1.6210 1.4335 1.4335 1.0678 1.0678 0.7989 0.7989 0.6567 0.6567 0.6982 0.6189 0.6189 0.4712 0.1113 0.2767 0.2767 0.3524 0.3399 0.3126 0.2814 0.2575 0.2491 0.2359 0.2100 0.2008 0.1788 0.1873 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.59408235 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403840.96168874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34791231 PAW double counting = 61455.40178371 -59834.06682667 entropy T*S EENTRO = -0.00125389 eigenvalues EBANDS = -2502.58808695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43976117 eV energy without entropy = -415.43850728 energy(sigma->0) = -415.43934321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12290 total energy-change (2. order) :-0.5326529E+00 (-0.1830362E-02) number of electron 674.0000011 magnetization 1.3418656 augmentation part 200.2177126 magnetization 1.3763903 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.166667 electrons x Angstroem Tr[quadrupol] -14342.419362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000813 eV added-field ion interaction 8.881274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81845E-01 rms(broyden)= 0.81842E-01 rms(prec ) = 0.89281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 21.7430 2.0778 2.0778 2.3338 2.3338 1.4983 1.4983 1.5613 1.1293 1.1293 0.8432 0.8432 0.6615 0.6615 0.7160 0.6101 0.6101 0.5400 0.5400 0.1113 0.3652 0.2767 0.2767 0.3361 0.3049 0.2721 0.2539 0.2357 0.2472 0.2100 0.2008 0.1788 0.1874 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.53278803 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403825.07193566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76463065 PAW double counting = 61459.76707326 -59838.44654504 entropy T*S EENTRO = -0.00124931 eigenvalues EBANDS = -2523.35149276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97241412 eV energy without entropy = -415.97116480 energy(sigma->0) = -415.97199768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.2989708E+00 (-0.1390803E-02) number of electron 674.0000011 magnetization 1.4074376 augmentation part 200.2148803 magnetization 1.4180512 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.180381 electrons x Angstroem Tr[quadrupol] -14342.139569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000952 eV added-field ion interaction 11.226661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90114E-01 rms(broyden)= 0.90113E-01 rms(prec ) = 0.10132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 21.9835 2.5435 2.5435 2.0598 2.0598 1.4061 1.4061 1.3223 1.3223 1.1671 0.9006 0.9006 0.7022 0.7022 0.7238 0.6563 0.6563 0.5624 0.5624 0.1113 0.3581 0.3548 0.2767 0.2767 0.3082 0.2787 0.2541 0.2482 0.2357 0.2008 0.1788 0.1873 0.2101 0.2125 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87803593 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403814.51296743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45896245 PAW double counting = 61466.85411336 -59845.49092452 entropy T*S EENTRO = -0.00144553 eigenvalues EBANDS = -2536.29147589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27138492 eV energy without entropy = -416.26993939 energy(sigma->0) = -416.27090308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12127 total energy-change (2. order) :-0.1661025E-01 (-0.1700086E-02) number of electron 674.0000011 magnetization 1.2137973 augmentation part 200.2147873 magnetization 1.1945523 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.186250 electrons x Angstroem Tr[quadrupol] -14341.669736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001015 eV added-field ion interaction 12.147600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81719E-01 rms(broyden)= 0.81718E-01 rms(prec ) = 0.87514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 22.3487 2.5806 2.5806 2.0574 2.0574 1.6663 1.6663 1.3370 1.3370 0.9475 0.9475 0.9180 0.7464 0.7464 0.6511 0.6511 0.6704 0.5541 0.5541 0.4714 0.1113 0.3718 0.2767 0.2767 0.3251 0.3046 0.2746 0.2550 0.2358 0.2475 0.2100 0.2008 0.1873 0.1788 0.1676 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79891195 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403799.86516358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41411295 PAW double counting = 61478.76890555 -59857.39854222 entropy T*S EENTRO = -0.00149689 eigenvalues EBANDS = -2551.83903964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28799517 eV energy without entropy = -416.28649828 energy(sigma->0) = -416.28749621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11421 total energy-change (2. order) : 0.3413593E-01 (-0.9070749E-03) number of electron 674.0000011 magnetization 0.9021085 augmentation part 200.2163962 magnetization 0.8972848 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.186384 electrons x Angstroem Tr[quadrupol] -14341.248243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001016 eV added-field ion interaction 11.600255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68641E-01 rms(broyden)= 0.68640E-01 rms(prec ) = 0.70881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 22.7100 2.5305 2.4603 2.4603 2.0648 2.0648 1.4709 1.3443 1.3443 0.9974 0.9974 0.9547 0.7985 0.7985 0.6545 0.6545 0.6513 0.6065 0.6065 0.5104 0.1113 0.3813 0.3527 0.2767 0.2767 0.3125 0.2953 0.2708 0.2544 0.2358 0.2467 0.2100 0.2008 0.1874 0.1788 0.1678 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.25156612 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403788.24161061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42968001 PAW double counting = 61478.11725082 -59856.67271682 entropy T*S EENTRO = -0.00147230 eigenvalues EBANDS = -2562.97087317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25385924 eV energy without entropy = -416.25238694 energy(sigma->0) = -416.25336847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.1195138E+00 (-0.7115375E-03) number of electron 674.0000011 magnetization 0.6726576 augmentation part 200.2166307 magnetization 0.6915525 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.184840 electrons x Angstroem Tr[quadrupol] -14340.893146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001000 eV added-field ion interaction 10.952643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57876E-01 rms(broyden)= 0.57876E-01 rms(prec ) = 0.61621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 22.9207 2.9793 2.5559 2.5559 2.0801 2.0801 1.4024 1.4024 1.4237 1.0575 1.0575 0.8377 0.8377 0.8659 0.6684 0.6684 0.6395 0.6395 0.6068 0.5671 0.4933 0.1113 0.3669 0.2767 0.2767 0.3403 0.3089 0.2856 0.2633 0.2539 0.2358 0.2465 0.2100 0.2008 0.1874 0.1788 0.1677 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.60397069 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403778.30033779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31063636 PAW double counting = 61464.66219741 -59843.03127719 entropy T*S EENTRO = -0.00096214 eigenvalues EBANDS = -2572.45191711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37337304 eV energy without entropy = -416.37241091 energy(sigma->0) = -416.37305233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.1258034E+00 (-0.1029850E-02) number of electron 674.0000011 magnetization 0.5176495 augmentation part 200.2150273 magnetization 0.5381412 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.178975 electrons x Angstroem Tr[quadrupol] -14340.488838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000937 eV added-field ion interaction 10.605115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52756E-01 rms(broyden)= 0.52756E-01 rms(prec ) = 0.57313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 23.0286 4.3583 2.0833 2.0833 2.2479 2.2479 1.7254 1.4274 1.4274 1.1823 1.1823 0.8649 0.8649 0.7388 0.7388 0.6859 0.6859 0.6934 0.6349 0.6349 0.5062 0.1113 0.3900 0.3585 0.2767 0.2767 0.3206 0.3038 0.2771 0.2358 0.2532 0.2532 0.2474 0.2100 0.2008 0.1874 0.1788 0.1677 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.25650513 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403766.56582238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18230994 PAW double counting = 61456.23123374 -59834.43045936 entropy T*S EENTRO = -0.00025402 eigenvalues EBANDS = -2584.00700620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49917643 eV energy without entropy = -416.49892241 energy(sigma->0) = -416.49909176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12304 total energy-change (2. order) :-0.1016553E+00 (-0.1157805E-02) number of electron 674.0000011 magnetization 0.4425107 augmentation part 200.2132779 magnetization 0.4456023 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.162636 electrons x Angstroem Tr[quadrupol] -14339.922005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000774 eV added-field ion interaction 8.666457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40556E-01 rms(broyden)= 0.40555E-01 rms(prec ) = 0.46549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 23.1093 5.6328 2.3325 2.3325 2.0712 2.0712 2.0375 1.3554 1.3554 1.1783 1.1783 0.9476 0.9476 0.8070 0.8070 0.6680 0.6680 0.7194 0.6240 0.6240 0.5030 0.5030 0.1113 0.3598 0.3598 0.2767 0.2767 0.3097 0.3011 0.2762 0.2551 0.2358 0.2474 0.2474 0.2100 0.2008 0.1874 0.1788 0.1676 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.31800981 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403751.94546003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05332184 PAW double counting = 61459.95733668 -59838.09310055 entropy T*S EENTRO = -0.00047395 eigenvalues EBANDS = -2596.72478220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60083169 eV energy without entropy = -416.60035774 energy(sigma->0) = -416.60067370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.1074330E+00 (-0.4275788E-03) number of electron 674.0000011 magnetization 0.3182286 augmentation part 200.2119991 magnetization 0.2984131 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.152249 electrons x Angstroem Tr[quadrupol] -14339.685230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000678 eV added-field ion interaction 7.658742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31026E-01 rms(broyden)= 0.31025E-01 rms(prec ) = 0.36446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 23.2337 6.4887 2.4781 2.4781 2.0688 2.0688 2.0740 1.3617 1.3617 1.1770 1.1770 0.9805 0.9805 0.8158 0.8158 0.7322 0.6684 0.6684 0.6206 0.6206 0.5186 0.5186 0.1113 0.4011 0.3807 0.2767 0.2767 0.3481 0.3110 0.3000 0.2746 0.2544 0.2358 0.2484 0.2453 0.2100 0.2008 0.1874 0.1788 0.1677 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.31039074 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403745.48962960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92417164 PAW double counting = 61461.70992050 -59839.84624157 entropy T*S EENTRO = -0.00052769 eigenvalues EBANDS = -2602.15066538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70826464 eV energy without entropy = -416.70773695 energy(sigma->0) = -416.70808874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) :-0.7239388E-01 (-0.1483531E-03) number of electron 674.0000011 magnetization 0.0945259 augmentation part 200.2129691 magnetization 0.0775227 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.143953 electrons x Angstroem Tr[quadrupol] -14339.591120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction 6.811886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22294E-01 rms(broyden)= 0.22293E-01 rms(prec ) = 0.25806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 23.3302 8.1405 2.6199 2.6199 2.0693 2.0693 2.0312 1.3799 1.3799 1.4093 1.4093 0.9988 0.9988 0.8266 0.8266 0.6742 0.6742 0.7118 0.7118 0.6619 0.6516 0.6516 0.4912 0.1113 0.3895 0.3600 0.2767 0.2767 0.3267 0.3059 0.2944 0.2720 0.2008 0.2100 0.2549 0.2358 0.2472 0.2456 0.1874 0.1788 0.1676 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46360687 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403743.24502600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83748378 PAW double counting = 61463.04036129 -59841.21040805 entropy T*S EENTRO = -0.00074609 eigenvalues EBANDS = -2603.50024704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78065852 eV energy without entropy = -416.77991242 energy(sigma->0) = -416.78040982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11278 total energy-change (2. order) :-0.1091493E+00 (-0.1830771E-03) number of electron 674.0000011 magnetization -0.0477844 augmentation part 200.2142451 magnetization -0.0416402 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.129610 electrons x Angstroem Tr[quadrupol] -14339.518881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction 5.746492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15879E-01 rms(broyden)= 0.15878E-01 rms(prec ) = 0.18711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 23.4140 9.6841 2.6628 2.6628 2.0694 2.0694 1.9459 1.9459 1.3818 1.3818 1.3037 1.0082 1.0082 0.8295 0.8295 0.7871 0.7871 0.6709 0.6709 0.6374 0.6374 0.6227 0.4881 0.4881 0.1113 0.3738 0.3628 0.2767 0.2767 0.3227 0.3037 0.2951 0.2720 0.2008 0.2100 0.2547 0.2358 0.2475 0.2453 0.1874 0.1788 0.1677 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.39832723 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403742.32030020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72505921 PAW double counting = 61466.30477169 -59844.53039495 entropy T*S EENTRO = -0.00095556 eigenvalues EBANDS = -2603.30063193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88980780 eV energy without entropy = -416.88885224 energy(sigma->0) = -416.88948928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.6826532E-01 (-0.8366426E-04) number of electron 674.0000011 magnetization -0.0774548 augmentation part 200.2158287 magnetization -0.0539060 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.119803 electrons x Angstroem Tr[quadrupol] -14339.475300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 4.954197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10652E-01 rms(broyden)= 0.10652E-01 rms(prec ) = 0.11885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5114 23.4010 10.6914 2.6174 2.6174 2.0701 2.0701 2.1005 2.1005 1.3831 1.3831 1.2241 1.0104 1.0104 0.8839 0.8839 0.8252 0.8252 0.6711 0.6711 0.6411 0.6411 0.6266 0.6266 0.5016 0.1113 0.3881 0.3614 0.2767 0.2767 0.3330 0.3167 0.3041 0.2904 0.2711 0.2008 0.2100 0.2548 0.2358 0.2476 0.2451 0.1874 0.1788 0.1677 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.60610463 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403741.91144609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66048617 PAW double counting = 61466.42672908 -59844.66152785 entropy T*S EENTRO = -0.00095976 eigenvalues EBANDS = -2602.91177602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95807312 eV energy without entropy = -416.95711336 energy(sigma->0) = -416.95775320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10483 total energy-change (2. order) :-0.1595344E-01 (-0.2977926E-04) number of electron 674.0000011 magnetization -0.0551262 augmentation part 200.2167246 magnetization -0.0293859 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.113667 electrons x Angstroem Tr[quadrupol] -14339.466205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction 4.361348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92740E-02 rms(broyden)= 0.92737E-02 rms(prec ) = 0.97549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5342 23.4673 10.9693 2.6710 1.8218 1.8218 1.9944 1.7150 1.7150 1.4219 1.4219 0.9034 0.9034 0.8089 0.8089 0.7992 0.6284 0.6284 0.5296 0.5296 0.5523 0.4351 0.3872 0.3599 0.1664 0.1675 0.1786 0.1864 0.1953 0.1953 0.3306 0.3047 0.3047 0.3011 0.2098 0.2738 0.2738 0.2388 0.2522 0.2481 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01329668 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403742.26142676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64956088 PAW double counting = 61465.55216523 -59843.78509430 entropy T*S EENTRO = -0.00082333 eigenvalues EBANDS = -2601.97602167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97402656 eV energy without entropy = -416.97320323 energy(sigma->0) = -416.97375212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9431 total energy-change (2. order) :-0.2296515E-02 (-0.1044718E-04) number of electron 674.0000011 magnetization -0.0195822 augmentation part 200.2172507 magnetization 0.0019646 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.110087 electrons x Angstroem Tr[quadrupol] -14339.487446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction 4.223975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66776E-02 rms(broyden)= 0.66774E-02 rms(prec ) = 0.71019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5286 23.3535 11.3154 2.5876 2.4168 1.8126 1.8126 1.7043 1.7043 1.3754 1.3754 1.3120 0.8225 0.8225 0.8565 0.8565 0.6259 0.5872 0.5872 0.5351 0.5351 0.4818 0.4044 0.3713 0.3600 0.1664 0.1675 0.1786 0.1866 0.1950 0.1950 0.3076 0.3076 0.3184 0.2097 0.3024 0.2732 0.2622 0.2396 0.2531 0.2458 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87594741 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403743.05368635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64940521 PAW double counting = 61466.19615908 -59844.45094151 entropy T*S EENTRO = -0.00085615 eigenvalues EBANDS = -2601.02666748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97632308 eV energy without entropy = -416.97546692 energy(sigma->0) = -416.97603769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9368 total energy-change (2. order) :-0.3047755E-02 (-0.9686206E-05) number of electron 674.0000011 magnetization 0.0111859 augmentation part 200.2166285 magnetization 0.0234337 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.104153 electrons x Angstroem Tr[quadrupol] -14339.501600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction 3.685538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46438E-02 rms(broyden)= 0.46435E-02 rms(prec ) = 0.56398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 23.2215 11.6651 2.6988 2.4003 1.8129 1.8129 1.7616 1.7616 1.3969 1.3969 1.2726 0.8563 0.8563 0.9065 0.9065 0.6294 0.6294 0.5310 0.5310 0.6059 0.6059 0.4707 0.3923 0.3583 0.1665 0.1676 0.1785 0.1867 0.1955 0.1955 0.2096 0.3357 0.3195 0.3082 0.3082 0.3000 0.2706 0.2395 0.2462 0.2481 0.2532 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33754790 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403744.28055703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65241971 PAW double counting = 61465.97117275 -59844.23642432 entropy T*S EENTRO = -0.00092001 eigenvalues EBANDS = -2599.25692654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97937083 eV energy without entropy = -416.97845082 energy(sigma->0) = -416.97906416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8438 total energy-change (2. order) :-0.2108975E-02 (-0.5143944E-05) number of electron 674.0000011 magnetization 0.0173259 augmentation part 200.2155511 magnetization 0.0199529 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.100412 electrons x Angstroem Tr[quadrupol] -14339.524341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction 3.553145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33684E-02 rms(broyden)= 0.33681E-02 rms(prec ) = 0.43922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 23.1959 11.8915 2.7949 1.8114 1.8114 2.3387 1.7666 1.7666 1.3293 1.3293 1.3306 1.0531 1.0531 0.8602 0.8602 0.8145 0.6705 0.6035 0.6035 0.5352 0.5352 0.5018 0.4110 0.3886 0.3603 0.1664 0.1676 0.1785 0.1863 0.1936 0.1936 0.2097 0.3247 0.3127 0.3037 0.3037 0.2986 0.2702 0.2389 0.2467 0.2467 0.2524 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20517716 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403745.30977355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65664409 PAW double counting = 61465.04283470 -59843.30670928 entropy T*S EENTRO = -0.00094145 eigenvalues EBANDS = -2598.10302819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98147981 eV energy without entropy = -416.98053836 energy(sigma->0) = -416.98116599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7779 total energy-change (2. order) :-0.1800784E-02 (-0.3090350E-05) number of electron 674.0000011 magnetization 0.0089282 augmentation part 200.2148902 magnetization 0.0077621 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.096956 electrons x Angstroem Tr[quadrupol] -14339.528494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 3.141577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25079E-02 rms(broyden)= 0.25077E-02 rms(prec ) = 0.31365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 23.2281 12.0027 2.9742 2.6670 1.8166 1.8166 1.9031 1.7232 1.7232 1.3390 1.3390 1.0034 1.0034 0.8609 0.8609 0.8635 0.6640 0.6640 0.5961 0.5961 0.5327 0.5327 0.4671 0.3935 0.3593 0.3593 0.1664 0.1676 0.1785 0.1861 0.1932 0.1932 0.3216 0.3062 0.3062 0.2097 0.3000 0.2874 0.2705 0.2389 0.2516 0.2516 0.2452 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.79362916 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403746.11818242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65949705 PAW double counting = 61463.95248458 -59842.21328910 entropy T*S EENTRO = -0.00094194 eigenvalues EBANDS = -2596.89079464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98328059 eV energy without entropy = -416.98233865 energy(sigma->0) = -416.98296661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7195 total energy-change (2. order) :-0.1321682E-02 (-0.1833625E-05) number of electron 674.0000011 magnetization 0.0013563 augmentation part 200.2147854 magnetization 0.0013779 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.094078 electrons x Angstroem Tr[quadrupol] -14339.529366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction 2.767623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19713E-02 rms(broyden)= 0.19710E-02 rms(prec ) = 0.24028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 16.1297 12.0106 2.5471 2.5471 1.6021 1.6021 1.9910 1.6955 1.4426 1.1464 0.9233 0.9233 0.8128 0.8128 0.7694 0.7073 0.5601 0.5601 0.4921 0.4921 0.4365 0.3950 0.3950 0.3506 0.1614 0.1669 0.1669 0.1787 0.1876 0.3283 0.2118 0.3078 0.2940 0.2745 0.2817 0.2639 0.2348 0.2474 0.2474 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41969160 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403746.76988833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66059049 PAW double counting = 61463.28068245 -59841.54240416 entropy T*S EENTRO = -0.00094360 eigenvalues EBANDS = -2595.86664745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98460227 eV energy without entropy = -416.98365867 energy(sigma->0) = -416.98428774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6711 total energy-change (2. order) :-0.7453291E-03 (-0.1153117E-05) number of electron 674.0000011 magnetization -0.0031766 augmentation part 200.2144628 magnetization -0.0012727 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.091924 electrons x Angstroem Tr[quadrupol] -14339.529434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 2.430006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12174E-02 rms(broyden)= 0.12169E-02 rms(prec ) = 0.13920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 16.1311 12.0651 3.0122 2.6040 1.6245 1.6245 1.9019 1.7446 1.7446 0.9494 0.9494 1.0758 0.7932 0.7932 0.7825 0.7825 0.5702 0.5702 0.5732 0.4595 0.4595 0.4045 0.4045 0.3810 0.1611 0.1670 0.1670 0.1788 0.1877 0.2118 0.3334 0.3254 0.3079 0.2330 0.2933 0.2782 0.2741 0.2637 0.2472 0.2472 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08208598 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403747.42493429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66296306 PAW double counting = 61463.03574933 -59841.29616663 entropy T*S EENTRO = -0.00093460 eigenvalues EBANDS = -2594.87842717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98534760 eV energy without entropy = -416.98441300 energy(sigma->0) = -416.98503607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6489 total energy-change (2. order) :-0.6678788E-03 (-0.6269333E-06) number of electron 674.0000011 magnetization -0.0196499 augmentation part 200.2142745 magnetization -0.0173194 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.090424 electrons x Angstroem Tr[quadrupol] -14339.495534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction 1.580968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99886E-03 rms(broyden)= 0.99832E-03 rms(prec ) = 0.11358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 15.8469 12.0973 3.1147 2.6229 2.1889 1.6961 1.6961 1.6423 1.6423 1.2033 0.9088 0.9088 0.9210 0.9210 0.8426 0.8426 0.6815 0.5585 0.5585 0.4934 0.4934 0.4232 0.4232 0.3809 0.3478 0.3348 0.1653 0.1670 0.1719 0.1771 0.1885 0.2125 0.3081 0.3037 0.2265 0.2846 0.2779 0.2724 0.2610 0.2475 0.2475 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23305627 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403747.81200925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66389265 PAW double counting = 61462.73323218 -59840.99362660 entropy T*S EENTRO = -0.00094079 eigenvalues EBANDS = -2593.64393665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98601548 eV energy without entropy = -416.98507469 energy(sigma->0) = -416.98570188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6450 total energy-change (2. order) :-0.5697980E-03 (-0.3861357E-06) number of electron 674.0000011 magnetization -0.0169515 augmentation part 200.2143526 magnetization -0.0113324 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.089843 electrons x Angstroem Tr[quadrupol] -14339.467919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 1.034688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12908E-02 rms(broyden)= 0.12904E-02 rms(prec ) = 0.13466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 15.8676 12.1600 3.3009 2.6243 2.2906 1.6557 1.6557 1.7663 1.7663 1.2471 1.1458 0.9588 0.9588 0.8160 0.8160 0.7821 0.7515 0.5816 0.5816 0.5210 0.4696 0.4696 0.4142 0.4142 0.3784 0.1656 0.1670 0.1727 0.1774 0.1886 0.3392 0.3292 0.2108 0.3075 0.3029 0.2245 0.2794 0.2755 0.2693 0.2587 0.2474 0.2474 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68677878 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403747.92592986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66362177 PAW double counting = 61462.68945317 -59840.95024808 entropy T*S EENTRO = -0.00093247 eigenvalues EBANDS = -2592.98364530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98658528 eV energy without entropy = -416.98565281 energy(sigma->0) = -416.98627445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5161 total energy-change (2. order) :-0.2636730E-03 (-0.2751761E-06) number of electron 674.0000011 magnetization -0.0140026 augmentation part 200.2143876 magnetization -0.0090281 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.087651 electrons x Angstroem Tr[quadrupol] -14339.640840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction 4.409179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17557E-02 rms(broyden)= 0.17554E-02 rms(prec ) = 0.23921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 15.9290 12.1592 3.6734 2.5922 2.2739 1.6692 1.6692 1.8868 1.8868 1.1737 1.1737 0.9518 0.9518 0.8258 0.8258 0.7971 0.7971 0.6055 0.5860 0.5860 0.4939 0.4939 0.0547 0.5051 0.4122 0.3730 0.3730 0.1666 0.1677 0.1782 0.1875 0.3393 0.3239 0.2100 0.2239 0.3080 0.2989 0.2799 0.2754 0.2687 0.2586 0.2473 0.2473 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.06128175 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403748.06364029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66387726 PAW double counting = 61462.74651516 -59841.00813389 entropy T*S EENTRO = -0.00093338 eigenvalues EBANDS = -2596.22013228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98684895 eV energy without entropy = -416.98591557 energy(sigma->0) = -416.98653782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4142 total energy-change (2. order) :-0.1102067E-03 (-0.1283091E-06) number of electron 674.0000011 magnetization -0.0201999 augmentation part 200.2143877 magnetization -0.0161254 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.086575 electrons x Angstroem Tr[quadrupol] -14339.707114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 5.646613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15386E-02 rms(broyden)= 0.15383E-02 rms(prec ) = 0.21816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 11.1704 11.1704 3.8258 2.6070 1.6356 1.6356 2.0826 1.9022 1.4618 0.8201 0.8201 0.9087 0.9087 0.6628 0.6628 0.7004 0.7004 0.0665 0.5640 0.5640 0.6093 0.5217 0.4478 0.3856 0.1778 0.1677 0.1666 0.3680 0.1875 0.3372 0.3334 0.2251 0.3109 0.3001 0.2783 0.2705 0.2544 0.2464 0.2464 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.29872085 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403748.14747918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66414379 PAW double counting = 61462.73906677 -59841.00095998 entropy T*S EENTRO = -0.00093325 eigenvalues EBANDS = -2597.37383487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98695916 eV energy without entropy = -416.98602591 energy(sigma->0) = -416.98664808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3574 total energy-change (2. order) : 0.8264003E-04 (-0.4791454E-07) number of electron 674.0000011 magnetization -0.0151969 augmentation part 200.2143294 magnetization -0.0093501 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.085817 electrons x Angstroem Tr[quadrupol] -14339.749513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 6.365315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23582E-02 rms(broyden)= 0.23580E-02 rms(prec ) = 0.32891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2534 11.0374 11.0374 3.8895 2.5943 1.7302 1.7302 2.1128 1.9003 1.4665 0.8129 0.8129 0.9216 0.9216 0.0205 0.6774 0.6774 0.7242 0.6834 0.6834 0.5622 0.5622 0.5234 0.5234 0.3907 0.3766 0.1676 0.1666 0.1778 0.1876 0.3363 0.3325 0.2245 0.3109 0.3015 0.2455 0.2473 0.2473 0.2546 0.2641 0.2720 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.01742705 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403748.22939254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66440957 PAW double counting = 61462.66182325 -59840.92412263 entropy T*S EENTRO = -0.00093845 eigenvalues EBANDS = -2598.01039948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98687652 eV energy without entropy = -416.98593807 energy(sigma->0) = -416.98656370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4370 total energy-change (2. order) :-0.2889486E-05 (-0.8535716E-07) number of electron 674.0000011 magnetization -0.0151969 augmentation part 200.2143294 magnetization -0.0093501 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.085385 electrons x Angstroem Tr[quadrupol] -14339.760592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction 6.588010 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.24012338 Ewald energy TEWEN = 353890.88368340 -Hartree energ DENC = -403748.22271353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66440294 PAW double counting = 61462.73486165 -59840.99731785 entropy T*S EENTRO = -0.00094260 eigenvalues EBANDS = -2598.23961012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98687941 eV energy without entropy = -416.98593681 energy(sigma->0) = -416.98656521 -------------------------------------------------------------------------------------------------------- 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 -73.9627 2 -73.9533 3 -73.9566 4 -73.9670 5 -73.9609 6 -73.9650 7 -73.9602 8 -73.9625 9 -73.9726 10 -73.9525 11 -73.9633 12 -73.9506 13 -73.9686 14 -73.9637 15 -73.9677 16 -73.9562 17 -74.4772 18 -74.4892 19 -74.4708 20 -74.4763 21 -74.4757 22 -74.4841 23 -74.4693 24 -74.4893 25 -74.4772 26 -74.4750 27 -74.4811 28 -74.4763 29 -74.4887 30 -74.4849 31 -74.4848 32 -74.4842 33 -74.4920 34 -74.4750 35 -74.5033 36 -74.4813 37 -74.4768 38 -74.4694 39 -74.4793 40 -74.4814 41 -74.4740 42 -74.4733 43 -74.4781 44 -74.4700 45 -74.4633 46 -74.4779 47 -74.5074 48 -74.4698 49 -73.9648 50 -73.9543 51 -73.9985 52 -73.9701 53 -74.0422 54 -73.9313 55 -73.9747 56 -73.9661 57 -73.9653 58 -73.9609 59 -73.9618 60 -73.9701 61 -73.9699 62 -73.9933 63 -73.9431 64 -73.9706 65 -40.3935 66 -40.0534 67 -39.6135 68 -40.1643 69 -76.6814 70 -76.4223 71 -76.7784 72 -75.8118 73 -94.9142 E-fermi : -0.3126 XC(G=0): -5.1148 alpha+bet : -5.3740 Fermi energy: -0.3125529341 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2680 1.00000 2 -20.9679 1.00000 3 -20.7961 1.00000 4 -20.4040 1.00000 5 -12.4240 1.00000 6 -9.9097 1.00000 7 -9.6800 1.00000 8 -8.6578 1.00000 9 -8.5472 1.00000 10 -8.0729 1.00000 11 -8.0685 1.00000 12 -8.0676 1.00000 13 -8.0666 1.00000 14 -8.0643 1.00000 15 -8.0606 1.00000 16 -7.4522 1.00000 17 -7.3883 1.00000 18 -7.1457 1.00000 19 -7.1384 1.00000 20 -7.1350 1.00000 21 -7.0975 1.00000 22 -7.0024 1.00000 23 -6.9956 1.00000 24 -6.9948 1.00000 25 -6.9903 1.00000 26 -6.9781 1.00000 27 -6.9760 1.00000 28 -6.9751 1.00000 29 -6.9725 1.00000 30 -6.9367 1.00000 31 -6.8500 1.00000 32 -6.5353 1.00000 33 -6.5329 1.00000 34 -6.5321 1.00000 35 -6.2781 1.00000 36 -6.2671 1.00000 37 -6.2339 1.00000 38 -6.2322 1.00000 39 -6.2286 1.00000 40 -6.2281 1.00000 41 -6.2250 1.00000 42 -6.2246 1.00000 43 -6.2209 1.00000 44 -6.2206 1.00000 45 -6.2200 1.00000 46 -6.2172 1.00000 47 -6.2157 1.00000 48 -6.2119 1.00000 49 -6.2114 1.00000 50 -6.2057 1.00000 51 -6.1342 1.00000 52 -6.1264 1.00000 53 -6.1232 1.00000 54 -6.0675 1.00000 55 -6.0664 1.00000 56 -6.0626 1.00000 57 -6.0606 1.00000 58 -6.0586 1.00000 59 -6.0561 1.00000 60 -5.9307 1.00000 61 -5.8740 1.00000 62 -5.8708 1.00000 63 -5.8682 1.00000 64 -5.8655 1.00000 65 -5.8590 1.00000 66 -5.7484 1.00000 67 -5.7453 1.00000 68 -5.7425 1.00000 69 -5.7407 1.00000 70 -5.7364 1.00000 71 -5.7361 1.00000 72 -5.5455 1.00000 73 -5.3981 1.00000 74 -5.3949 1.00000 75 -5.3926 1.00000 76 -5.3920 1.00000 77 -5.3898 1.00000 78 -5.3761 1.00000 79 -5.3026 1.00000 80 -5.2980 1.00000 81 -5.2658 1.00000 82 -5.2452 1.00000 83 -5.2376 1.00000 84 -5.2315 1.00000 85 -5.2298 1.00000 86 -5.2285 1.00000 87 -5.2193 1.00000 88 -5.1944 1.00000 89 -5.1907 1.00000 90 -5.1890 1.00000 91 -5.1873 1.00000 92 -5.1866 1.00000 93 -5.1740 1.00000 94 -4.7955 1.00000 95 -4.7932 1.00000 96 -4.7866 1.00000 97 -4.7769 1.00000 98 -4.7761 1.00000 99 -4.7728 1.00000 100 -4.7301 1.00000 101 -4.7292 1.00000 102 -4.7256 1.00000 103 -4.7228 1.00000 104 -4.7222 1.00000 105 -4.7184 1.00000 106 -4.7183 1.00000 107 -4.7169 1.00000 108 -4.7157 1.00000 109 -4.7142 1.00000 110 -4.7095 1.00000 111 -4.6915 1.00000 112 -4.5958 1.00000 113 -4.5915 1.00000 114 -4.5880 1.00000 115 -4.5856 1.00000 116 -4.5846 1.00000 117 -4.5817 1.00000 118 -4.3421 1.00000 119 -4.3229 1.00000 120 -4.3035 1.00000 121 -4.3015 1.00000 122 -4.2955 1.00000 123 -4.2898 1.00000 124 -4.2870 1.00000 125 -4.2829 1.00000 126 -4.2788 1.00000 127 -4.2185 1.00000 128 -4.2154 1.00000 129 -4.2076 1.00000 130 -4.1723 1.00000 131 -4.1561 1.00000 132 -4.1498 1.00000 133 -4.1383 1.00000 134 -4.1360 1.00000 135 -4.1334 1.00000 136 -4.1319 1.00000 137 -4.0798 1.00000 138 -4.0181 1.00000 139 -3.9962 1.00000 140 -3.9941 1.00000 141 -3.9912 1.00000 142 -3.9903 1.00000 143 -3.9822 1.00000 144 -3.9774 1.00000 145 -3.9740 1.00000 146 -3.9738 1.00000 147 -3.9120 1.00000 148 -3.8627 1.00000 149 -3.8605 1.00000 150 -3.7685 1.00000 151 -3.7640 1.00000 152 -3.7594 1.00000 153 -3.7568 1.00000 154 -3.7544 1.00000 155 -3.7482 1.00000 156 -3.6695 1.00000 157 -3.6634 1.00000 158 -3.6576 1.00000 159 -3.5401 1.00000 160 -3.5102 1.00000 161 -3.5083 1.00000 162 -3.5040 1.00000 163 -3.5015 1.00000 164 -3.4993 1.00000 165 -3.4960 1.00000 166 -3.4199 1.00000 167 -3.4028 1.00000 168 -3.4020 1.00000 169 -3.3929 1.00000 170 -3.3905 1.00000 171 -3.3839 1.00000 172 -3.3823 1.00000 173 -3.3555 1.00000 174 -3.3425 1.00000 175 -3.3293 1.00000 176 -3.3265 1.00000 177 -3.3160 1.00000 178 -3.3144 1.00000 179 -3.3123 1.00000 180 -3.3098 1.00000 181 -3.3086 1.00000 182 -3.3058 1.00000 183 -3.3041 1.00000 184 -3.2999 1.00000 185 -3.2987 1.00000 186 -3.2962 1.00000 187 -3.2943 1.00000 188 -3.2911 1.00000 189 -3.2863 1.00000 190 -3.2819 1.00000 191 -3.2802 1.00000 192 -3.2776 1.00000 193 -3.2572 1.00000 194 -3.1884 1.00000 195 -3.1811 1.00000 196 -3.1713 1.00000 197 -3.1644 1.00000 198 -3.1631 1.00000 199 -3.1533 1.00000 200 -3.1333 1.00000 201 -3.1162 1.00000 202 -3.1115 1.00000 203 -3.1001 1.00000 204 -3.0944 1.00000 205 -3.0902 1.00000 206 -3.0582 1.00000 207 -3.0449 1.00000 208 -3.0279 1.00000 209 -3.0143 1.00000 210 -3.0016 1.00000 211 -2.9859 1.00000 212 -2.9808 1.00000 213 -2.9786 1.00000 214 -2.9729 1.00000 215 -2.9678 1.00000 216 -2.9173 1.00000 217 -2.7621 1.00000 218 -2.6052 1.00000 219 -2.6042 1.00000 220 -2.5977 1.00000 221 -2.5951 1.00000 222 -2.5919 1.00000 223 -2.5896 1.00000 224 -2.5433 1.00000 225 -2.5426 1.00000 226 -2.5358 1.00000 227 -2.5340 1.00000 228 -2.5327 1.00000 229 -2.5258 1.00000 230 -2.4806 1.00000 231 -2.4739 1.00000 232 -2.4693 1.00000 233 -2.4198 1.00000 234 -2.4051 1.00000 235 -2.4021 1.00000 236 -2.3333 1.00000 237 -2.3289 1.00000 238 -2.3279 1.00000 239 -2.3235 1.00000 240 -2.3229 1.00000 241 -2.3176 1.00000 242 -2.2804 1.00000 243 -2.2455 1.00000 244 -2.2401 1.00000 245 -2.2384 1.00000 246 -2.2293 1.00000 247 -2.1556 1.00000 248 -2.0026 1.00000 249 -1.9590 1.00000 250 -1.9467 1.00000 251 -1.9440 1.00000 252 -1.9386 1.00000 253 -1.9373 1.00000 254 -1.9341 1.00000 255 -1.9005 1.00000 256 -1.8787 1.00000 257 -1.8674 1.00000 258 -1.8642 1.00000 259 -1.8562 1.00000 260 -1.8541 1.00000 261 -1.8525 1.00000 262 -1.8499 1.00000 263 -1.8270 1.00000 264 -1.8250 1.00000 265 -1.8207 1.00000 266 -1.8195 1.00000 267 -1.8184 1.00000 268 -1.8109 1.00000 269 -1.6541 1.00000 270 -1.6495 1.00000 271 -1.6457 1.00000 272 -1.6424 1.00000 273 -1.6385 1.00000 274 -1.6336 1.00000 275 -1.5890 1.00000 276 -1.5825 1.00000 277 -1.5781 1.00000 278 -1.5758 1.00000 279 -1.5676 1.00000 280 -1.5408 1.00000 281 -1.5346 1.00000 282 -1.5276 1.00000 283 -1.5251 1.00000 284 -1.5199 1.00000 285 -1.5104 1.00000 286 -1.5001 1.00000 287 -1.4876 1.00000 288 -1.3926 1.00000 289 -1.3732 1.00000 290 -1.3724 1.00000 291 -1.3665 1.00000 292 -1.3621 1.00000 293 -1.3570 1.00000 294 -1.3505 1.00000 295 -1.2577 1.00000 296 -1.2538 1.00000 297 -1.2491 1.00000 298 -1.0825 1.00000 299 -1.0660 1.00000 300 -1.0501 1.00000 301 -0.8535 1.00000 302 -0.8476 1.00000 303 -0.8453 1.00000 304 -0.8441 1.00000 305 -0.8405 1.00000 306 -0.8393 1.00000 307 -0.7801 1.00000 308 -0.7759 1.00000 309 -0.7014 1.00000 310 -0.6596 1.00000 311 -0.6538 1.00000 312 -0.6468 1.00000 313 -0.6426 1.00000 314 -0.6304 1.00000 315 -0.5904 1.00000 316 -0.5313 1.00000 317 -0.5232 1.00000 318 -0.4940 1.00000 319 -0.4455 1.00055 320 -0.4430 1.00070 321 -0.4411 1.00084 322 -0.3402 0.89759 323 -0.3244 0.69396 324 -0.2818 0.07364 325 -0.2805 0.06256 326 -0.2771 0.03687 327 -0.2750 0.02341 328 -0.2726 0.01040 329 -0.2704 -0.00031 330 -0.2665 -0.01482 331 -0.2641 -0.02154 332 -0.2638 -0.02237 333 -0.2575 -0.03271 334 -0.2559 -0.03397 335 -0.2472 -0.03451 336 -0.2104 -0.00696 337 -0.2094 -0.00648 338 -0.2055 -0.00494 339 -0.0717 -0.00000 340 -0.0575 -0.00000 341 -0.0425 -0.00000 342 -0.0399 -0.00000 343 -0.0319 -0.00000 344 -0.0314 -0.00000 345 -0.0289 -0.00000 346 -0.0226 -0.00000 347 -0.0147 -0.00000 348 -0.0119 -0.00000 349 -0.0079 -0.00000 350 -0.0071 -0.00000 351 -0.0027 -0.00000 352 -0.0004 -0.00000 353 0.0762 -0.00000 354 0.2737 -0.00000 355 0.2762 -0.00000 356 0.2779 -0.00000 357 0.3017 -0.00000 358 0.3023 -0.00000 359 0.3039 -0.00000 360 0.3630 -0.00000 361 0.6311 -0.00000 362 0.6444 -0.00000 363 0.6734 -0.00000 364 1.7555 0.00000 365 1.7573 0.00000 366 1.7588 0.00000 367 1.7590 0.00000 368 1.7599 0.00000 369 1.7614 0.00000 370 1.9882 0.00000 371 2.0217 0.00000 372 2.0603 0.00000 373 2.0708 0.00000 374 2.0780 0.00000 375 2.0835 0.00000 376 2.0965 0.00000 377 2.1196 0.00000 378 2.1893 0.00000 379 2.2774 0.00000 380 2.2878 0.00000 381 2.2927 0.00000 382 2.2981 0.00000 383 2.3023 0.00000 384 2.3529 0.00000 385 2.4218 0.00000 386 2.4271 0.00000 387 2.4382 0.00000 388 2.7579 0.00000 389 2.7669 0.00000 390 2.7807 0.00000 391 3.1868 0.00000 392 3.3785 0.00000 393 3.3888 0.00000 394 3.4123 0.00000 395 3.4338 0.00000 396 3.4614 0.00000 397 3.5503 0.00000 398 4.2404 0.00000 399 4.3697 0.00000 400 4.3850 0.00000 401 4.3979 0.00000 402 4.4458 0.00000 403 4.4739 0.00000 404 4.8207 0.00000 405 4.9320 0.00000 406 5.1516 0.00000 407 5.1757 0.00000 408 5.2376 0.00000 409 5.2505 0.00000 410 5.2845 0.00000 411 5.3101 0.00000 412 5.3198 0.00000 413 5.5407 0.00000 414 5.6011 0.00000 415 5.7076 0.00000 416 5.7152 0.00000 417 5.7663 0.00000 418 5.8218 0.00000 419 5.8375 0.00000 420 5.8575 0.00000 421 6.0343 0.00000 422 6.0995 0.00000 423 6.2199 0.00000 424 6.2873 0.00000 425 6.2994 0.00000 426 6.3437 0.00000 427 6.3574 0.00000 428 6.3884 0.00000 429 6.4231 0.00000 430 6.5093 0.00000 431 6.7197 0.00000 432 6.7652 0.00000 433 6.8028 0.00000 434 6.8264 0.00000 435 6.8496 0.00000 436 6.9447 0.00000 437 7.0152 0.00000 438 7.0470 0.00000 439 7.0816 0.00000 440 7.0932 0.00000 441 7.2006 0.00000 442 7.2321 0.00000 443 7.3265 0.00000 444 7.3576 0.00000 445 7.3666 0.00000 446 7.3929 0.00000 447 7.4542 0.00000 448 7.4830 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2679 1.00000 2 -20.9680 1.00000 3 -20.7959 1.00000 4 -20.4038 1.00000 5 -12.4239 1.00000 6 -9.6966 1.00000 7 -9.6495 1.00000 8 -8.9839 1.00000 9 -8.6576 1.00000 10 -8.3735 1.00000 11 -8.3715 1.00000 12 -8.3074 1.00000 13 -7.6715 1.00000 14 -7.4844 1.00000 15 -7.4813 1.00000 16 -7.3547 1.00000 17 -7.2376 1.00000 18 -7.1613 1.00000 19 -7.1523 1.00000 20 -7.1466 1.00000 21 -7.1378 1.00000 22 -7.0263 1.00000 23 -6.9672 1.00000 24 -6.9628 1.00000 25 -6.9116 1.00000 26 -6.8538 1.00000 27 -6.8100 1.00000 28 -6.8086 1.00000 29 -6.7728 1.00000 30 -6.7432 1.00000 31 -6.7411 1.00000 32 -6.6420 1.00000 33 -6.6366 1.00000 34 -6.6061 1.00000 35 -6.5280 1.00000 36 -6.5259 1.00000 37 -6.5179 1.00000 38 -6.4208 1.00000 39 -6.4100 1.00000 40 -6.4077 1.00000 41 -6.3839 1.00000 42 -6.3788 1.00000 43 -6.2801 1.00000 44 -6.2690 1.00000 45 -6.2653 1.00000 46 -6.2502 1.00000 47 -6.2209 1.00000 48 -6.1707 1.00000 49 -6.1622 1.00000 50 -6.0972 1.00000 51 -6.0952 1.00000 52 -6.0749 1.00000 53 -6.0673 1.00000 54 -6.0499 1.00000 55 -6.0442 1.00000 56 -6.0391 1.00000 57 -6.0220 1.00000 58 -6.0085 1.00000 59 -6.0044 1.00000 60 -6.0016 1.00000 61 -5.9940 1.00000 62 -5.9907 1.00000 63 -5.9861 1.00000 64 -5.9120 1.00000 65 -5.9100 1.00000 66 -5.8393 1.00000 67 -5.8351 1.00000 68 -5.7911 1.00000 69 -5.7525 1.00000 70 -5.7390 1.00000 71 -5.6692 1.00000 72 -5.6593 1.00000 73 -5.6495 1.00000 74 -5.6461 1.00000 75 -5.5811 1.00000 76 -5.5785 1.00000 77 -5.5326 1.00000 78 -5.4582 1.00000 79 -5.4442 1.00000 80 -5.3471 1.00000 81 -5.3366 1.00000 82 -5.2797 1.00000 83 -5.2775 1.00000 84 -5.2328 1.00000 85 -5.2197 1.00000 86 -5.1999 1.00000 87 -5.1304 1.00000 88 -5.1237 1.00000 89 -5.1059 1.00000 90 -5.1001 1.00000 91 -5.0648 1.00000 92 -5.0577 1.00000 93 -5.0391 1.00000 94 -5.0226 1.00000 95 -4.9950 1.00000 96 -4.9387 1.00000 97 -4.9343 1.00000 98 -4.8790 1.00000 99 -4.8730 1.00000 100 -4.8336 1.00000 101 -4.8283 1.00000 102 -4.8063 1.00000 103 -4.8012 1.00000 104 -4.7937 1.00000 105 -4.7584 1.00000 106 -4.7556 1.00000 107 -4.6818 1.00000 108 -4.6767 1.00000 109 -4.6507 1.00000 110 -4.6350 1.00000 111 -4.6141 1.00000 112 -4.6083 1.00000 113 -4.5609 1.00000 114 -4.5595 1.00000 115 -4.5245 1.00000 116 -4.4291 1.00000 117 -4.4227 1.00000 118 -4.4123 1.00000 119 -4.3831 1.00000 120 -4.3772 1.00000 121 -4.3175 1.00000 122 -4.3116 1.00000 123 -4.2374 1.00000 124 -4.2286 1.00000 125 -4.2214 1.00000 126 -4.2154 1.00000 127 -4.1917 1.00000 128 -4.1821 1.00000 129 -4.1453 1.00000 130 -4.1232 1.00000 131 -4.1138 1.00000 132 -4.1097 1.00000 133 -4.1040 1.00000 134 -4.0800 1.00000 135 -4.0622 1.00000 136 -4.0424 1.00000 137 -4.0369 1.00000 138 -4.0176 1.00000 139 -4.0054 1.00000 140 -3.9907 1.00000 141 -3.9852 1.00000 142 -3.9627 1.00000 143 -3.9295 1.00000 144 -3.9210 1.00000 145 -3.8846 1.00000 146 -3.8264 1.00000 147 -3.8195 1.00000 148 -3.8123 1.00000 149 -3.8064 1.00000 150 -3.7981 1.00000 151 -3.7922 1.00000 152 -3.7703 1.00000 153 -3.7379 1.00000 154 -3.7219 1.00000 155 -3.7093 1.00000 156 -3.6873 1.00000 157 -3.6799 1.00000 158 -3.6546 1.00000 159 -3.6454 1.00000 160 -3.6157 1.00000 161 -3.6034 1.00000 162 -3.5987 1.00000 163 -3.5970 1.00000 164 -3.5907 1.00000 165 -3.5827 1.00000 166 -3.5552 1.00000 167 -3.5465 1.00000 168 -3.5378 1.00000 169 -3.4997 1.00000 170 -3.4843 1.00000 171 -3.4775 1.00000 172 -3.4675 1.00000 173 -3.4534 1.00000 174 -3.4376 1.00000 175 -3.4341 1.00000 176 -3.4209 1.00000 177 -3.4137 1.00000 178 -3.3989 1.00000 179 -3.3978 1.00000 180 -3.3821 1.00000 181 -3.3446 1.00000 182 -3.3273 1.00000 183 -3.3169 1.00000 184 -3.2964 1.00000 185 -3.2861 1.00000 186 -3.2787 1.00000 187 -3.2689 1.00000 188 -3.2604 1.00000 189 -3.2429 1.00000 190 -3.2408 1.00000 191 -3.2360 1.00000 192 -3.2324 1.00000 193 -3.2206 1.00000 194 -3.2072 1.00000 195 -3.2040 1.00000 196 -3.1877 1.00000 197 -3.1449 1.00000 198 -3.1347 1.00000 199 -3.0694 1.00000 200 -3.0559 1.00000 201 -3.0314 1.00000 202 -3.0085 1.00000 203 -2.9786 1.00000 204 -2.9511 1.00000 205 -2.9402 1.00000 206 -2.9318 1.00000 207 -2.9163 1.00000 208 -2.9089 1.00000 209 -2.8703 1.00000 210 -2.8230 1.00000 211 -2.8160 1.00000 212 -2.8125 1.00000 213 -2.8074 1.00000 214 -2.7886 1.00000 215 -2.6643 1.00000 216 -2.6570 1.00000 217 -2.6478 1.00000 218 -2.6418 1.00000 219 -2.6242 1.00000 220 -2.6005 1.00000 221 -2.4950 1.00000 222 -2.4839 1.00000 223 -2.4828 1.00000 224 -2.4796 1.00000 225 -2.4750 1.00000 226 -2.4697 1.00000 227 -2.4662 1.00000 228 -2.4604 1.00000 229 -2.4441 1.00000 230 -2.4407 1.00000 231 -2.4327 1.00000 232 -2.4015 1.00000 233 -2.3835 1.00000 234 -2.3786 1.00000 235 -2.3626 1.00000 236 -2.3589 1.00000 237 -2.2818 1.00000 238 -2.2752 1.00000 239 -2.2602 1.00000 240 -2.2546 1.00000 241 -2.2246 1.00000 242 -2.2151 1.00000 243 -2.2055 1.00000 244 -2.1496 1.00000 245 -2.0960 1.00000 246 -2.0867 1.00000 247 -2.0663 1.00000 248 -2.0358 1.00000 249 -2.0238 1.00000 250 -2.0113 1.00000 251 -1.9993 1.00000 252 -1.9850 1.00000 253 -1.9131 1.00000 254 -1.9032 1.00000 255 -1.8863 1.00000 256 -1.8524 1.00000 257 -1.8132 1.00000 258 -1.8097 1.00000 259 -1.7213 1.00000 260 -1.7078 1.00000 261 -1.7044 1.00000 262 -1.6807 1.00000 263 -1.6772 1.00000 264 -1.6629 1.00000 265 -1.6609 1.00000 266 -1.6146 1.00000 267 -1.6002 1.00000 268 -1.5346 1.00000 269 -1.5175 1.00000 270 -1.5004 1.00000 271 -1.4933 1.00000 272 -1.4926 1.00000 273 -1.4775 1.00000 274 -1.4467 1.00000 275 -1.4370 1.00000 276 -1.4195 1.00000 277 -1.4147 1.00000 278 -1.4112 1.00000 279 -1.4064 1.00000 280 -1.3974 1.00000 281 -1.3757 1.00000 282 -1.3679 1.00000 283 -1.3595 1.00000 284 -1.3268 1.00000 285 -1.3128 1.00000 286 -1.2888 1.00000 287 -1.2802 1.00000 288 -1.2577 1.00000 289 -1.2479 1.00000 290 -1.2075 1.00000 291 -1.2035 1.00000 292 -1.1638 1.00000 293 -1.1449 1.00000 294 -1.1430 1.00000 295 -1.1411 1.00000 296 -1.1303 1.00000 297 -1.1056 1.00000 298 -0.9828 1.00000 299 -0.9778 1.00000 300 -0.9455 1.00000 301 -0.9289 1.00000 302 -0.9218 1.00000 303 -0.9149 1.00000 304 -0.8912 1.00000 305 -0.8683 1.00000 306 -0.8581 1.00000 307 -0.8123 1.00000 308 -0.8027 1.00000 309 -0.7855 1.00000 310 -0.7527 1.00000 311 -0.7404 1.00000 312 -0.7374 1.00000 313 -0.7314 1.00000 314 -0.6878 1.00000 315 -0.6764 1.00000 316 -0.6720 1.00000 317 -0.6314 1.00000 318 -0.6256 1.00000 319 -0.6156 1.00000 320 -0.6103 1.00000 321 -0.5598 1.00000 322 -0.5521 1.00000 323 -0.5230 1.00000 324 -0.5198 1.00000 325 -0.5005 1.00000 326 -0.4970 1.00000 327 -0.4930 1.00000 328 -0.4773 1.00002 329 -0.4754 1.00002 330 -0.4457 1.00054 331 -0.4403 1.00090 332 -0.4307 1.00210 333 -0.4285 1.00250 334 -0.4246 1.00342 335 -0.4120 1.00830 336 -0.4017 1.01513 337 -0.3229 0.67136 338 -0.3047 0.36850 339 -0.2997 0.28957 340 -0.2958 0.23274 341 -0.2466 -0.03424 342 -0.2421 -0.03142 343 -0.2359 -0.02619 344 -0.2290 -0.01978 345 -0.2259 -0.01711 346 -0.2225 -0.01439 347 -0.1966 -0.00251 348 -0.1937 -0.00197 349 -0.0694 -0.00000 350 -0.0472 -0.00000 351 -0.0332 -0.00000 352 -0.0082 -0.00000 353 -0.0053 -0.00000 354 0.0218 -0.00000 355 0.0276 -0.00000 356 0.0379 -0.00000 357 0.2315 -0.00000 358 0.3441 -0.00000 359 0.3666 -0.00000 360 0.3674 -0.00000 361 0.4692 -0.00000 362 0.4932 -0.00000 363 0.5489 -0.00000 364 0.5537 -0.00000 365 0.6048 -0.00000 366 1.1796 0.00000 367 1.3013 0.00000 368 1.3098 0.00000 369 1.3975 0.00000 370 1.4737 0.00000 371 1.5737 0.00000 372 1.6039 0.00000 373 1.6743 0.00000 374 1.6769 0.00000 375 1.7901 0.00000 376 1.8238 0.00000 377 1.9947 0.00000 378 2.0135 0.00000 379 2.1762 0.00000 380 2.1965 0.00000 381 2.6240 0.00000 382 2.6522 0.00000 383 2.6857 0.00000 384 2.7177 0.00000 385 2.8821 0.00000 386 2.9491 0.00000 387 3.1948 0.00000 388 3.2194 0.00000 389 3.2255 0.00000 390 3.2680 0.00000 391 3.3818 0.00000 392 3.6879 0.00000 393 3.7086 0.00000 394 3.8540 0.00000 395 3.9199 0.00000 396 3.9656 0.00000 397 4.0012 0.00000 398 4.0103 0.00000 399 4.1473 0.00000 400 4.1652 0.00000 401 4.7827 0.00000 402 4.9470 0.00000 403 4.9535 0.00000 404 5.0229 0.00000 405 5.1012 0.00000 406 5.1484 0.00000 407 5.2482 0.00000 408 5.2976 0.00000 409 5.3575 0.00000 410 5.3726 0.00000 411 5.4110 0.00000 412 5.4557 0.00000 413 5.5831 0.00000 414 5.6444 0.00000 415 5.6951 0.00000 416 5.7935 0.00000 417 5.8222 0.00000 418 5.8460 0.00000 419 5.8810 0.00000 420 5.8842 0.00000 421 5.8934 0.00000 422 5.9024 0.00000 423 5.9370 0.00000 424 5.9682 0.00000 425 5.9978 0.00000 426 6.0530 0.00000 427 6.1710 0.00000 428 6.2347 0.00000 429 6.3629 0.00000 430 6.4518 0.00000 431 6.4967 0.00000 432 6.5175 0.00000 433 6.6134 0.00000 434 6.6419 0.00000 435 6.6487 0.00000 436 6.6784 0.00000 437 6.6946 0.00000 438 6.7282 0.00000 439 6.7983 0.00000 440 6.8351 0.00000 441 6.8635 0.00000 442 6.8938 0.00000 443 6.9477 0.00000 444 7.0209 0.00000 445 7.0441 0.00000 446 7.1237 0.00000 447 7.1980 0.00000 448 7.3333 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2680 1.00000 2 -20.9680 1.00000 3 -20.7960 1.00000 4 -20.4038 1.00000 5 -12.4240 1.00000 6 -9.6962 1.00000 7 -9.6497 1.00000 8 -8.9834 1.00000 9 -8.6583 1.00000 10 -8.3737 1.00000 11 -8.3711 1.00000 12 -8.3077 1.00000 13 -7.6713 1.00000 14 -7.4843 1.00000 15 -7.4822 1.00000 16 -7.3533 1.00000 17 -7.2386 1.00000 18 -7.1611 1.00000 19 -7.1500 1.00000 20 -7.1449 1.00000 21 -7.1417 1.00000 22 -7.0240 1.00000 23 -6.9675 1.00000 24 -6.9650 1.00000 25 -6.9115 1.00000 26 -6.8518 1.00000 27 -6.8102 1.00000 28 -6.8085 1.00000 29 -6.7723 1.00000 30 -6.7433 1.00000 31 -6.7420 1.00000 32 -6.6441 1.00000 33 -6.6360 1.00000 34 -6.6042 1.00000 35 -6.5275 1.00000 36 -6.5258 1.00000 37 -6.5168 1.00000 38 -6.4224 1.00000 39 -6.4082 1.00000 40 -6.4075 1.00000 41 -6.3823 1.00000 42 -6.3789 1.00000 43 -6.2788 1.00000 44 -6.2692 1.00000 45 -6.2656 1.00000 46 -6.2480 1.00000 47 -6.2091 1.00000 48 -6.1799 1.00000 49 -6.1617 1.00000 50 -6.1019 1.00000 51 -6.0971 1.00000 52 -6.0820 1.00000 53 -6.0694 1.00000 54 -6.0549 1.00000 55 -6.0444 1.00000 56 -6.0292 1.00000 57 -6.0192 1.00000 58 -6.0110 1.00000 59 -6.0064 1.00000 60 -6.0027 1.00000 61 -5.9932 1.00000 62 -5.9905 1.00000 63 -5.9867 1.00000 64 -5.9204 1.00000 65 -5.9100 1.00000 66 -5.8404 1.00000 67 -5.8367 1.00000 68 -5.7798 1.00000 69 -5.7603 1.00000 70 -5.7387 1.00000 71 -5.6738 1.00000 72 -5.6598 1.00000 73 -5.6512 1.00000 74 -5.6477 1.00000 75 -5.5833 1.00000 76 -5.5778 1.00000 77 -5.5384 1.00000 78 -5.4597 1.00000 79 -5.4344 1.00000 80 -5.3425 1.00000 81 -5.3298 1.00000 82 -5.2789 1.00000 83 -5.2755 1.00000 84 -5.2311 1.00000 85 -5.2277 1.00000 86 -5.1962 1.00000 87 -5.1305 1.00000 88 -5.1241 1.00000 89 -5.1040 1.00000 90 -5.0970 1.00000 91 -5.0610 1.00000 92 -5.0576 1.00000 93 -5.0374 1.00000 94 -5.0296 1.00000 95 -4.9918 1.00000 96 -4.9378 1.00000 97 -4.9330 1.00000 98 -4.8788 1.00000 99 -4.8717 1.00000 100 -4.8325 1.00000 101 -4.8292 1.00000 102 -4.8085 1.00000 103 -4.7969 1.00000 104 -4.7949 1.00000 105 -4.7571 1.00000 106 -4.7548 1.00000 107 -4.6816 1.00000 108 -4.6762 1.00000 109 -4.6443 1.00000 110 -4.6423 1.00000 111 -4.6148 1.00000 112 -4.6040 1.00000 113 -4.5614 1.00000 114 -4.5585 1.00000 115 -4.5258 1.00000 116 -4.4252 1.00000 117 -4.4218 1.00000 118 -4.4194 1.00000 119 -4.3829 1.00000 120 -4.3799 1.00000 121 -4.3203 1.00000 122 -4.3074 1.00000 123 -4.2394 1.00000 124 -4.2275 1.00000 125 -4.2233 1.00000 126 -4.2180 1.00000 127 -4.1967 1.00000 128 -4.1878 1.00000 129 -4.1368 1.00000 130 -4.1308 1.00000 131 -4.1121 1.00000 132 -4.1097 1.00000 133 -4.1049 1.00000 134 -4.0816 1.00000 135 -4.0691 1.00000 136 -4.0403 1.00000 137 -4.0349 1.00000 138 -4.0200 1.00000 139 -3.9960 1.00000 140 -3.9890 1.00000 141 -3.9809 1.00000 142 -3.9567 1.00000 143 -3.9349 1.00000 144 -3.9210 1.00000 145 -3.8867 1.00000 146 -3.8281 1.00000 147 -3.8201 1.00000 148 -3.8115 1.00000 149 -3.8069 1.00000 150 -3.8003 1.00000 151 -3.7931 1.00000 152 -3.7692 1.00000 153 -3.7432 1.00000 154 -3.7214 1.00000 155 -3.7116 1.00000 156 -3.6822 1.00000 157 -3.6778 1.00000 158 -3.6548 1.00000 159 -3.6460 1.00000 160 -3.6090 1.00000 161 -3.6016 1.00000 162 -3.5992 1.00000 163 -3.5961 1.00000 164 -3.5860 1.00000 165 -3.5818 1.00000 166 -3.5509 1.00000 167 -3.5393 1.00000 168 -3.5372 1.00000 169 -3.5028 1.00000 170 -3.4847 1.00000 171 -3.4738 1.00000 172 -3.4669 1.00000 173 -3.4454 1.00000 174 -3.4358 1.00000 175 -3.4343 1.00000 176 -3.4166 1.00000 177 -3.4111 1.00000 178 -3.3993 1.00000 179 -3.3942 1.00000 180 -3.3820 1.00000 181 -3.3505 1.00000 182 -3.3210 1.00000 183 -3.3139 1.00000 184 -3.2974 1.00000 185 -3.2904 1.00000 186 -3.2790 1.00000 187 -3.2675 1.00000 188 -3.2580 1.00000 189 -3.2514 1.00000 190 -3.2430 1.00000 191 -3.2387 1.00000 192 -3.2367 1.00000 193 -3.2195 1.00000 194 -3.2133 1.00000 195 -3.2030 1.00000 196 -3.1943 1.00000 197 -3.1593 1.00000 198 -3.1357 1.00000 199 -3.0660 1.00000 200 -3.0525 1.00000 201 -3.0305 1.00000 202 -3.0159 1.00000 203 -2.9785 1.00000 204 -2.9469 1.00000 205 -2.9420 1.00000 206 -2.9274 1.00000 207 -2.9152 1.00000 208 -2.9063 1.00000 209 -2.8800 1.00000 210 -2.8277 1.00000 211 -2.8215 1.00000 212 -2.8155 1.00000 213 -2.8076 1.00000 214 -2.7716 1.00000 215 -2.6653 1.00000 216 -2.6550 1.00000 217 -2.6476 1.00000 218 -2.6403 1.00000 219 -2.6365 1.00000 220 -2.5992 1.00000 221 -2.4980 1.00000 222 -2.4865 1.00000 223 -2.4832 1.00000 224 -2.4781 1.00000 225 -2.4745 1.00000 226 -2.4726 1.00000 227 -2.4632 1.00000 228 -2.4607 1.00000 229 -2.4562 1.00000 230 -2.4399 1.00000 231 -2.4201 1.00000 232 -2.4008 1.00000 233 -2.3931 1.00000 234 -2.3753 1.00000 235 -2.3653 1.00000 236 -2.3508 1.00000 237 -2.2761 1.00000 238 -2.2703 1.00000 239 -2.2646 1.00000 240 -2.2612 1.00000 241 -2.2370 1.00000 242 -2.2144 1.00000 243 -2.1968 1.00000 244 -2.1432 1.00000 245 -2.0930 1.00000 246 -2.0819 1.00000 247 -2.0591 1.00000 248 -2.0370 1.00000 249 -2.0318 1.00000 250 -2.0096 1.00000 251 -1.9987 1.00000 252 -1.9833 1.00000 253 -1.9157 1.00000 254 -1.9052 1.00000 255 -1.8850 1.00000 256 -1.8733 1.00000 257 -1.8125 1.00000 258 -1.8085 1.00000 259 -1.7218 1.00000 260 -1.7071 1.00000 261 -1.7056 1.00000 262 -1.6804 1.00000 263 -1.6740 1.00000 264 -1.6645 1.00000 265 -1.6599 1.00000 266 -1.6152 1.00000 267 -1.5939 1.00000 268 -1.5359 1.00000 269 -1.5144 1.00000 270 -1.4982 1.00000 271 -1.4948 1.00000 272 -1.4868 1.00000 273 -1.4745 1.00000 274 -1.4513 1.00000 275 -1.4368 1.00000 276 -1.4221 1.00000 277 -1.4139 1.00000 278 -1.4123 1.00000 279 -1.4078 1.00000 280 -1.3936 1.00000 281 -1.3752 1.00000 282 -1.3690 1.00000 283 -1.3538 1.00000 284 -1.3368 1.00000 285 -1.3126 1.00000 286 -1.2918 1.00000 287 -1.2808 1.00000 288 -1.2618 1.00000 289 -1.2512 1.00000 290 -1.2086 1.00000 291 -1.2032 1.00000 292 -1.1645 1.00000 293 -1.1477 1.00000 294 -1.1436 1.00000 295 -1.1352 1.00000 296 -1.1313 1.00000 297 -1.1032 1.00000 298 -0.9824 1.00000 299 -0.9788 1.00000 300 -0.9461 1.00000 301 -0.9297 1.00000 302 -0.9222 1.00000 303 -0.9167 1.00000 304 -0.8715 1.00000 305 -0.8668 1.00000 306 -0.8612 1.00000 307 -0.8119 1.00000 308 -0.8023 1.00000 309 -0.7876 1.00000 310 -0.7575 1.00000 311 -0.7420 1.00000 312 -0.7387 1.00000 313 -0.7206 1.00000 314 -0.6877 1.00000 315 -0.6761 1.00000 316 -0.6719 1.00000 317 -0.6314 1.00000 318 -0.6228 1.00000 319 -0.6207 1.00000 320 -0.6051 1.00000 321 -0.5620 1.00000 322 -0.5553 1.00000 323 -0.5255 1.00000 324 -0.5181 1.00000 325 -0.4995 1.00000 326 -0.4950 1.00000 327 -0.4916 1.00000 328 -0.4785 1.00001 329 -0.4746 1.00002 330 -0.4461 1.00052 331 -0.4381 1.00110 332 -0.4341 1.00157 333 -0.4281 1.00259 334 -0.4256 1.00316 335 -0.4166 1.00608 336 -0.3986 1.01768 337 -0.3264 0.72475 338 -0.3067 0.40114 339 -0.3008 0.30724 340 -0.2954 0.22844 341 -0.2483 -0.03494 342 -0.2423 -0.03157 343 -0.2361 -0.02631 344 -0.2309 -0.02150 345 -0.2285 -0.01942 346 -0.2233 -0.01504 347 -0.1962 -0.00241 348 -0.1937 -0.00197 349 -0.0769 -0.00000 350 -0.0389 -0.00000 351 -0.0323 -0.00000 352 -0.0050 -0.00000 353 -0.0018 -0.00000 354 0.0244 -0.00000 355 0.0291 -0.00000 356 0.0386 -0.00000 357 0.2338 -0.00000 358 0.3448 -0.00000 359 0.3666 -0.00000 360 0.3681 -0.00000 361 0.4597 -0.00000 362 0.5001 -0.00000 363 0.5465 -0.00000 364 0.5596 -0.00000 365 0.6116 -0.00000 366 1.1794 0.00000 367 1.3010 0.00000 368 1.3084 0.00000 369 1.4013 0.00000 370 1.4677 0.00000 371 1.5672 0.00000 372 1.6128 0.00000 373 1.6744 0.00000 374 1.6757 0.00000 375 1.7747 0.00000 376 1.8402 0.00000 377 1.9974 0.00000 378 2.0071 0.00000 379 2.1761 0.00000 380 2.1915 0.00000 381 2.6267 0.00000 382 2.6452 0.00000 383 2.6860 0.00000 384 2.7084 0.00000 385 2.9012 0.00000 386 2.9566 0.00000 387 3.1524 0.00000 388 3.2192 0.00000 389 3.2241 0.00000 390 3.2756 0.00000 391 3.3994 0.00000 392 3.6535 0.00000 393 3.7407 0.00000 394 3.8596 0.00000 395 3.8925 0.00000 396 3.9640 0.00000 397 4.0034 0.00000 398 4.0398 0.00000 399 4.1406 0.00000 400 4.1731 0.00000 401 4.8400 0.00000 402 4.9450 0.00000 403 4.9586 0.00000 404 4.9697 0.00000 405 5.1045 0.00000 406 5.1645 0.00000 407 5.2418 0.00000 408 5.2799 0.00000 409 5.3538 0.00000 410 5.3679 0.00000 411 5.3916 0.00000 412 5.4664 0.00000 413 5.6186 0.00000 414 5.6403 0.00000 415 5.6670 0.00000 416 5.7859 0.00000 417 5.8314 0.00000 418 5.8542 0.00000 419 5.8784 0.00000 420 5.8877 0.00000 421 5.8899 0.00000 422 5.9017 0.00000 423 5.9510 0.00000 424 5.9771 0.00000 425 6.0044 0.00000 426 6.0785 0.00000 427 6.1637 0.00000 428 6.2110 0.00000 429 6.3952 0.00000 430 6.4179 0.00000 431 6.4730 0.00000 432 6.5017 0.00000 433 6.5847 0.00000 434 6.6424 0.00000 435 6.6634 0.00000 436 6.6769 0.00000 437 6.7027 0.00000 438 6.7304 0.00000 439 6.7638 0.00000 440 6.8311 0.00000 441 6.8422 0.00000 442 6.8937 0.00000 443 6.9826 0.00000 444 7.0208 0.00000 445 7.0533 0.00000 446 7.0914 0.00000 447 7.1336 0.00000 448 7.2523 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2679 1.00000 2 -20.9679 1.00000 3 -20.7960 1.00000 4 -20.4039 1.00000 5 -12.4239 1.00000 6 -9.6975 1.00000 7 -9.6488 1.00000 8 -8.9845 1.00000 9 -8.6569 1.00000 10 -8.3734 1.00000 11 -8.3713 1.00000 12 -8.3074 1.00000 13 -7.6714 1.00000 14 -7.4828 1.00000 15 -7.4807 1.00000 16 -7.3583 1.00000 17 -7.2349 1.00000 18 -7.1625 1.00000 19 -7.1514 1.00000 20 -7.1502 1.00000 21 -7.1404 1.00000 22 -7.0264 1.00000 23 -6.9660 1.00000 24 -6.9633 1.00000 25 -6.9117 1.00000 26 -6.8531 1.00000 27 -6.8102 1.00000 28 -6.8090 1.00000 29 -6.7698 1.00000 30 -6.7410 1.00000 31 -6.7403 1.00000 32 -6.6439 1.00000 33 -6.6387 1.00000 34 -6.6046 1.00000 35 -6.5285 1.00000 36 -6.5264 1.00000 37 -6.5178 1.00000 38 -6.4190 1.00000 39 -6.4107 1.00000 40 -6.4089 1.00000 41 -6.3831 1.00000 42 -6.3803 1.00000 43 -6.2751 1.00000 44 -6.2719 1.00000 45 -6.2618 1.00000 46 -6.2480 1.00000 47 -6.2132 1.00000 48 -6.1828 1.00000 49 -6.1605 1.00000 50 -6.0958 1.00000 51 -6.0925 1.00000 52 -6.0823 1.00000 53 -6.0658 1.00000 54 -6.0536 1.00000 55 -6.0449 1.00000 56 -6.0260 1.00000 57 -6.0211 1.00000 58 -6.0105 1.00000 59 -6.0043 1.00000 60 -6.0038 1.00000 61 -5.9926 1.00000 62 -5.9905 1.00000 63 -5.9875 1.00000 64 -5.9191 1.00000 65 -5.9097 1.00000 66 -5.8407 1.00000 67 -5.8361 1.00000 68 -5.7794 1.00000 69 -5.7619 1.00000 70 -5.7391 1.00000 71 -5.6726 1.00000 72 -5.6587 1.00000 73 -5.6504 1.00000 74 -5.6470 1.00000 75 -5.5846 1.00000 76 -5.5814 1.00000 77 -5.5366 1.00000 78 -5.4561 1.00000 79 -5.4350 1.00000 80 -5.3450 1.00000 81 -5.3273 1.00000 82 -5.2797 1.00000 83 -5.2750 1.00000 84 -5.2293 1.00000 85 -5.2253 1.00000 86 -5.2017 1.00000 87 -5.1293 1.00000 88 -5.1203 1.00000 89 -5.1074 1.00000 90 -5.0984 1.00000 91 -5.0650 1.00000 92 -5.0606 1.00000 93 -5.0334 1.00000 94 -5.0280 1.00000 95 -4.9993 1.00000 96 -4.9394 1.00000 97 -4.9323 1.00000 98 -4.8785 1.00000 99 -4.8700 1.00000 100 -4.8322 1.00000 101 -4.8263 1.00000 102 -4.8042 1.00000 103 -4.7976 1.00000 104 -4.7953 1.00000 105 -4.7621 1.00000 106 -4.7601 1.00000 107 -4.6804 1.00000 108 -4.6756 1.00000 109 -4.6509 1.00000 110 -4.6434 1.00000 111 -4.6142 1.00000 112 -4.6017 1.00000 113 -4.5609 1.00000 114 -4.5602 1.00000 115 -4.5239 1.00000 116 -4.4319 1.00000 117 -4.4246 1.00000 118 -4.4206 1.00000 119 -4.3813 1.00000 120 -4.3753 1.00000 121 -4.3135 1.00000 122 -4.3065 1.00000 123 -4.2433 1.00000 124 -4.2292 1.00000 125 -4.2205 1.00000 126 -4.2094 1.00000 127 -4.1916 1.00000 128 -4.1794 1.00000 129 -4.1355 1.00000 130 -4.1142 1.00000 131 -4.1099 1.00000 132 -4.1076 1.00000 133 -4.0997 1.00000 134 -4.0936 1.00000 135 -4.0487 1.00000 136 -4.0443 1.00000 137 -4.0341 1.00000 138 -4.0267 1.00000 139 -4.0056 1.00000 140 -3.9985 1.00000 141 -3.9873 1.00000 142 -3.9597 1.00000 143 -3.9432 1.00000 144 -3.9205 1.00000 145 -3.8730 1.00000 146 -3.8186 1.00000 147 -3.8156 1.00000 148 -3.8141 1.00000 149 -3.8025 1.00000 150 -3.8003 1.00000 151 -3.7921 1.00000 152 -3.7692 1.00000 153 -3.7292 1.00000 154 -3.7210 1.00000 155 -3.7087 1.00000 156 -3.6924 1.00000 157 -3.6892 1.00000 158 -3.6502 1.00000 159 -3.6435 1.00000 160 -3.6204 1.00000 161 -3.6128 1.00000 162 -3.6083 1.00000 163 -3.5999 1.00000 164 -3.5938 1.00000 165 -3.5899 1.00000 166 -3.5666 1.00000 167 -3.5596 1.00000 168 -3.5384 1.00000 169 -3.5059 1.00000 170 -3.4873 1.00000 171 -3.4765 1.00000 172 -3.4626 1.00000 173 -3.4524 1.00000 174 -3.4457 1.00000 175 -3.4403 1.00000 176 -3.4310 1.00000 177 -3.4230 1.00000 178 -3.4040 1.00000 179 -3.3979 1.00000 180 -3.3889 1.00000 181 -3.3412 1.00000 182 -3.3266 1.00000 183 -3.3191 1.00000 184 -3.2940 1.00000 185 -3.2872 1.00000 186 -3.2783 1.00000 187 -3.2750 1.00000 188 -3.2434 1.00000 189 -3.2412 1.00000 190 -3.2357 1.00000 191 -3.2271 1.00000 192 -3.2151 1.00000 193 -3.2127 1.00000 194 -3.2104 1.00000 195 -3.2002 1.00000 196 -3.1899 1.00000 197 -3.1363 1.00000 198 -3.1307 1.00000 199 -3.0733 1.00000 200 -3.0401 1.00000 201 -3.0334 1.00000 202 -3.0124 1.00000 203 -2.9697 1.00000 204 -2.9454 1.00000 205 -2.9427 1.00000 206 -2.9278 1.00000 207 -2.9259 1.00000 208 -2.9111 1.00000 209 -2.8765 1.00000 210 -2.8275 1.00000 211 -2.8218 1.00000 212 -2.8158 1.00000 213 -2.8112 1.00000 214 -2.7811 1.00000 215 -2.6666 1.00000 216 -2.6542 1.00000 217 -2.6468 1.00000 218 -2.6408 1.00000 219 -2.6326 1.00000 220 -2.5980 1.00000 221 -2.4976 1.00000 222 -2.4850 1.00000 223 -2.4843 1.00000 224 -2.4814 1.00000 225 -2.4738 1.00000 226 -2.4702 1.00000 227 -2.4670 1.00000 228 -2.4580 1.00000 229 -2.4545 1.00000 230 -2.4454 1.00000 231 -2.4245 1.00000 232 -2.4032 1.00000 233 -2.3854 1.00000 234 -2.3681 1.00000 235 -2.3630 1.00000 236 -2.3491 1.00000 237 -2.2833 1.00000 238 -2.2756 1.00000 239 -2.2711 1.00000 240 -2.2580 1.00000 241 -2.2227 1.00000 242 -2.2121 1.00000 243 -2.1926 1.00000 244 -2.1456 1.00000 245 -2.0993 1.00000 246 -2.0791 1.00000 247 -2.0612 1.00000 248 -2.0312 1.00000 249 -2.0208 1.00000 250 -2.0110 1.00000 251 -2.0040 1.00000 252 -1.9833 1.00000 253 -1.9113 1.00000 254 -1.9090 1.00000 255 -1.8826 1.00000 256 -1.8732 1.00000 257 -1.8099 1.00000 258 -1.8077 1.00000 259 -1.7194 1.00000 260 -1.7141 1.00000 261 -1.7092 1.00000 262 -1.6819 1.00000 263 -1.6765 1.00000 264 -1.6617 1.00000 265 -1.6560 1.00000 266 -1.6156 1.00000 267 -1.5960 1.00000 268 -1.5308 1.00000 269 -1.5135 1.00000 270 -1.5032 1.00000 271 -1.4957 1.00000 272 -1.4917 1.00000 273 -1.4840 1.00000 274 -1.4435 1.00000 275 -1.4388 1.00000 276 -1.4242 1.00000 277 -1.4132 1.00000 278 -1.4124 1.00000 279 -1.4067 1.00000 280 -1.3966 1.00000 281 -1.3748 1.00000 282 -1.3650 1.00000 283 -1.3590 1.00000 284 -1.3328 1.00000 285 -1.3123 1.00000 286 -1.2952 1.00000 287 -1.2801 1.00000 288 -1.2613 1.00000 289 -1.2394 1.00000 290 -1.2066 1.00000 291 -1.2017 1.00000 292 -1.1608 1.00000 293 -1.1475 1.00000 294 -1.1416 1.00000 295 -1.1369 1.00000 296 -1.1308 1.00000 297 -1.1129 1.00000 298 -0.9830 1.00000 299 -0.9768 1.00000 300 -0.9512 1.00000 301 -0.9336 1.00000 302 -0.9226 1.00000 303 -0.9183 1.00000 304 -0.8791 1.00000 305 -0.8714 1.00000 306 -0.8570 1.00000 307 -0.8143 1.00000 308 -0.8038 1.00000 309 -0.7829 1.00000 310 -0.7581 1.00000 311 -0.7406 1.00000 312 -0.7388 1.00000 313 -0.7209 1.00000 314 -0.6883 1.00000 315 -0.6754 1.00000 316 -0.6719 1.00000 317 -0.6290 1.00000 318 -0.6234 1.00000 319 -0.6179 1.00000 320 -0.6106 1.00000 321 -0.5641 1.00000 322 -0.5560 1.00000 323 -0.5229 1.00000 324 -0.5202 1.00000 325 -0.5020 1.00000 326 -0.4985 1.00000 327 -0.4936 1.00000 328 -0.4829 1.00001 329 -0.4740 1.00002 330 -0.4432 1.00069 331 -0.4403 1.00090 332 -0.4301 1.00219 333 -0.4276 1.00268 334 -0.4150 1.00682 335 -0.4100 1.00939 336 -0.3937 1.02198 337 -0.3149 0.53894 338 -0.3001 0.29707 339 -0.2964 0.24148 340 -0.2900 0.15755 341 -0.2438 -0.03266 342 -0.2376 -0.02768 343 -0.2297 -0.02047 344 -0.2277 -0.01866 345 -0.2247 -0.01611 346 -0.2223 -0.01420 347 -0.1958 -0.00234 348 -0.1939 -0.00201 349 -0.0639 -0.00000 350 -0.0447 -0.00000 351 -0.0329 -0.00000 352 -0.0136 -0.00000 353 -0.0122 -0.00000 354 0.0194 -0.00000 355 0.0221 -0.00000 356 0.0378 -0.00000 357 0.2307 -0.00000 358 0.3491 -0.00000 359 0.3662 -0.00000 360 0.3671 -0.00000 361 0.4590 -0.00000 362 0.4929 -0.00000 363 0.5472 -0.00000 364 0.5563 -0.00000 365 0.6100 -0.00000 366 1.1777 0.00000 367 1.3041 0.00000 368 1.3123 0.00000 369 1.3929 0.00000 370 1.4550 0.00000 371 1.5705 0.00000 372 1.6129 0.00000 373 1.6734 0.00000 374 1.6760 0.00000 375 1.7839 0.00000 376 1.8496 0.00000 377 1.9963 0.00000 378 2.0018 0.00000 379 2.1793 0.00000 380 2.1869 0.00000 381 2.6180 0.00000 382 2.6653 0.00000 383 2.6853 0.00000 384 2.7057 0.00000 385 2.8739 0.00000 386 2.9426 0.00000 387 3.2028 0.00000 388 3.2235 0.00000 389 3.2396 0.00000 390 3.2475 0.00000 391 3.3630 0.00000 392 3.6959 0.00000 393 3.7190 0.00000 394 3.8535 0.00000 395 3.8981 0.00000 396 3.9521 0.00000 397 3.9956 0.00000 398 4.0061 0.00000 399 4.1505 0.00000 400 4.1736 0.00000 401 4.8389 0.00000 402 4.9447 0.00000 403 4.9584 0.00000 404 5.0063 0.00000 405 5.0843 0.00000 406 5.1609 0.00000 407 5.2616 0.00000 408 5.2974 0.00000 409 5.3537 0.00000 410 5.3594 0.00000 411 5.3981 0.00000 412 5.5357 0.00000 413 5.5856 0.00000 414 5.6492 0.00000 415 5.6811 0.00000 416 5.7476 0.00000 417 5.8166 0.00000 418 5.8431 0.00000 419 5.8819 0.00000 420 5.8874 0.00000 421 5.8954 0.00000 422 5.9019 0.00000 423 5.9299 0.00000 424 5.9575 0.00000 425 5.9901 0.00000 426 6.0516 0.00000 427 6.1298 0.00000 428 6.2172 0.00000 429 6.3869 0.00000 430 6.4528 0.00000 431 6.4917 0.00000 432 6.5529 0.00000 433 6.5935 0.00000 434 6.6416 0.00000 435 6.6603 0.00000 436 6.6818 0.00000 437 6.7073 0.00000 438 6.7435 0.00000 439 6.7548 0.00000 440 6.8213 0.00000 441 6.8467 0.00000 442 6.8983 0.00000 443 6.9668 0.00000 444 7.0173 0.00000 445 7.0682 0.00000 446 7.1335 0.00000 447 7.2285 0.00000 448 7.3420 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2680 1.00000 2 -20.9681 1.00000 3 -20.7960 1.00000 4 -20.4039 1.00000 5 -12.4240 1.00000 6 -9.6839 1.00000 7 -9.2047 1.00000 8 -9.1970 1.00000 9 -9.1932 1.00000 10 -8.6568 1.00000 11 -7.8726 1.00000 12 -7.8609 1.00000 13 -7.8541 1.00000 14 -7.5014 1.00000 15 -7.4994 1.00000 16 -7.4980 1.00000 17 -7.1110 1.00000 18 -7.0343 1.00000 19 -7.0301 1.00000 20 -7.0270 1.00000 21 -7.0203 1.00000 22 -7.0199 1.00000 23 -7.0166 1.00000 24 -6.8560 1.00000 25 -6.7608 1.00000 26 -6.7391 1.00000 27 -6.7323 1.00000 28 -6.7283 1.00000 29 -6.7275 1.00000 30 -6.7111 1.00000 31 -6.6686 1.00000 32 -6.6652 1.00000 33 -6.6628 1.00000 34 -6.6620 1.00000 35 -6.6578 1.00000 36 -6.6566 1.00000 37 -6.5290 1.00000 38 -6.5213 1.00000 39 -6.5150 1.00000 40 -6.5139 1.00000 41 -6.5108 1.00000 42 -6.5067 1.00000 43 -6.4652 1.00000 44 -6.4631 1.00000 45 -6.4572 1.00000 46 -6.2598 1.00000 47 -6.2204 1.00000 48 -6.2190 1.00000 49 -6.2167 1.00000 50 -6.2147 1.00000 51 -6.2127 1.00000 52 -6.2112 1.00000 53 -6.0975 1.00000 54 -6.0909 1.00000 55 -6.0885 1.00000 56 -6.0528 1.00000 57 -6.0239 1.00000 58 -6.0227 1.00000 59 -6.0177 1.00000 60 -6.0154 1.00000 61 -6.0141 1.00000 62 -5.7904 1.00000 63 -5.7387 1.00000 64 -5.7348 1.00000 65 -5.7218 1.00000 66 -5.7204 1.00000 67 -5.7170 1.00000 68 -5.7145 1.00000 69 -5.7126 1.00000 70 -5.7028 1.00000 71 -5.6893 1.00000 72 -5.6762 1.00000 73 -5.6731 1.00000 74 -5.6086 1.00000 75 -5.5841 1.00000 76 -5.5776 1.00000 77 -5.5718 1.00000 78 -5.5701 1.00000 79 -5.5672 1.00000 80 -5.5011 1.00000 81 -5.4516 1.00000 82 -5.4482 1.00000 83 -5.4092 1.00000 84 -5.2347 1.00000 85 -5.2301 1.00000 86 -5.2228 1.00000 87 -5.1118 1.00000 88 -5.1030 1.00000 89 -5.0994 1.00000 90 -5.0967 1.00000 91 -5.0958 1.00000 92 -5.0875 1.00000 93 -5.0755 1.00000 94 -5.0736 1.00000 95 -5.0668 1.00000 96 -5.0622 1.00000 97 -5.0440 1.00000 98 -4.9539 1.00000 99 -4.9528 1.00000 100 -4.9505 1.00000 101 -4.8445 1.00000 102 -4.7679 1.00000 103 -4.7638 1.00000 104 -4.7527 1.00000 105 -4.7479 1.00000 106 -4.7461 1.00000 107 -4.7380 1.00000 108 -4.7292 1.00000 109 -4.6096 1.00000 110 -4.6053 1.00000 111 -4.6028 1.00000 112 -4.4914 1.00000 113 -4.4878 1.00000 114 -4.4788 1.00000 115 -4.3904 1.00000 116 -4.3872 1.00000 117 -4.3847 1.00000 118 -4.3780 1.00000 119 -4.3737 1.00000 120 -4.3696 1.00000 121 -4.3651 1.00000 122 -4.3624 1.00000 123 -4.3581 1.00000 124 -4.3544 1.00000 125 -4.3527 1.00000 126 -4.3397 1.00000 127 -4.1507 1.00000 128 -4.1085 1.00000 129 -4.0829 1.00000 130 -4.0758 1.00000 131 -4.0701 1.00000 132 -4.0480 1.00000 133 -4.0444 1.00000 134 -4.0423 1.00000 135 -4.0354 1.00000 136 -4.0002 1.00000 137 -3.9923 1.00000 138 -3.9822 1.00000 139 -3.9369 1.00000 140 -3.9180 1.00000 141 -3.9138 1.00000 142 -3.9017 1.00000 143 -3.8960 1.00000 144 -3.8910 1.00000 145 -3.8837 1.00000 146 -3.8173 1.00000 147 -3.8065 1.00000 148 -3.8031 1.00000 149 -3.7938 1.00000 150 -3.7926 1.00000 151 -3.7890 1.00000 152 -3.7856 1.00000 153 -3.7715 1.00000 154 -3.7661 1.00000 155 -3.7380 1.00000 156 -3.7301 1.00000 157 -3.7212 1.00000 158 -3.7154 1.00000 159 -3.7082 1.00000 160 -3.6875 1.00000 161 -3.6657 1.00000 162 -3.6515 1.00000 163 -3.6378 1.00000 164 -3.6053 1.00000 165 -3.5964 1.00000 166 -3.5873 1.00000 167 -3.5430 1.00000 168 -3.5154 1.00000 169 -3.5138 1.00000 170 -3.5113 1.00000 171 -3.5048 1.00000 172 -3.5004 1.00000 173 -3.4938 1.00000 174 -3.4927 1.00000 175 -3.4900 1.00000 176 -3.4731 1.00000 177 -3.4627 1.00000 178 -3.4526 1.00000 179 -3.4269 1.00000 180 -3.4192 1.00000 181 -3.4150 1.00000 182 -3.4099 1.00000 183 -3.3725 1.00000 184 -3.3638 1.00000 185 -3.3561 1.00000 186 -3.3367 1.00000 187 -3.3304 1.00000 188 -3.3095 1.00000 189 -3.2662 1.00000 190 -3.2442 1.00000 191 -3.2037 1.00000 192 -3.1916 1.00000 193 -3.1883 1.00000 194 -3.1834 1.00000 195 -3.1708 1.00000 196 -3.0999 1.00000 197 -3.0863 1.00000 198 -3.0758 1.00000 199 -3.0586 1.00000 200 -3.0557 1.00000 201 -3.0329 1.00000 202 -3.0079 1.00000 203 -3.0007 1.00000 204 -2.9893 1.00000 205 -2.9681 1.00000 206 -2.9141 1.00000 207 -2.9101 1.00000 208 -2.8889 1.00000 209 -2.8865 1.00000 210 -2.7916 1.00000 211 -2.7767 1.00000 212 -2.7663 1.00000 213 -2.5266 1.00000 214 -2.5170 1.00000 215 -2.5042 1.00000 216 -2.4419 1.00000 217 -2.4360 1.00000 218 -2.4290 1.00000 219 -2.4254 1.00000 220 -2.4231 1.00000 221 -2.4208 1.00000 222 -2.3982 1.00000 223 -2.3919 1.00000 224 -2.3835 1.00000 225 -2.3672 1.00000 226 -2.3392 1.00000 227 -2.3375 1.00000 228 -2.3199 1.00000 229 -2.3023 1.00000 230 -2.2839 1.00000 231 -2.2800 1.00000 232 -2.2724 1.00000 233 -2.2702 1.00000 234 -2.2631 1.00000 235 -2.2578 1.00000 236 -2.2478 1.00000 237 -2.2298 1.00000 238 -2.2078 1.00000 239 -2.1586 1.00000 240 -2.1533 1.00000 241 -2.1474 1.00000 242 -2.1442 1.00000 243 -2.1341 1.00000 244 -2.1306 1.00000 245 -2.1153 1.00000 246 -2.0805 1.00000 247 -2.0282 1.00000 248 -2.0104 1.00000 249 -2.0079 1.00000 250 -2.0036 1.00000 251 -1.9983 1.00000 252 -1.9856 1.00000 253 -1.9784 1.00000 254 -1.9733 1.00000 255 -1.9595 1.00000 256 -1.9504 1.00000 257 -1.9286 1.00000 258 -1.9111 1.00000 259 -1.9080 1.00000 260 -1.9019 1.00000 261 -1.8643 1.00000 262 -1.6827 1.00000 263 -1.6693 1.00000 264 -1.6002 1.00000 265 -1.5692 1.00000 266 -1.5590 1.00000 267 -1.5508 1.00000 268 -1.5096 1.00000 269 -1.5056 1.00000 270 -1.5007 1.00000 271 -1.4975 1.00000 272 -1.4964 1.00000 273 -1.4758 1.00000 274 -1.3995 1.00000 275 -1.3954 1.00000 276 -1.3809 1.00000 277 -1.2984 1.00000 278 -1.2941 1.00000 279 -1.2919 1.00000 280 -1.2875 1.00000 281 -1.2864 1.00000 282 -1.2827 1.00000 283 -1.2699 1.00000 284 -1.2583 1.00000 285 -1.2290 1.00000 286 -1.1631 1.00000 287 -1.1556 1.00000 288 -1.1391 1.00000 289 -1.1343 1.00000 290 -1.1307 1.00000 291 -1.1282 1.00000 292 -1.1256 1.00000 293 -1.1191 1.00000 294 -1.1156 1.00000 295 -1.1119 1.00000 296 -1.1059 1.00000 297 -1.0920 1.00000 298 -1.0900 1.00000 299 -1.0838 1.00000 300 -1.0760 1.00000 301 -1.0236 1.00000 302 -1.0179 1.00000 303 -0.9782 1.00000 304 -0.9201 1.00000 305 -0.8376 1.00000 306 -0.8322 1.00000 307 -0.8305 1.00000 308 -0.8237 1.00000 309 -0.8175 1.00000 310 -0.8057 1.00000 311 -0.7209 1.00000 312 -0.7183 1.00000 313 -0.7145 1.00000 314 -0.6470 1.00000 315 -0.6433 1.00000 316 -0.6416 1.00000 317 -0.6397 1.00000 318 -0.6345 1.00000 319 -0.6226 1.00000 320 -0.6104 1.00000 321 -0.6031 1.00000 322 -0.5971 1.00000 323 -0.5510 1.00000 324 -0.5414 1.00000 325 -0.5402 1.00000 326 -0.5379 1.00000 327 -0.5339 1.00000 328 -0.5333 1.00000 329 -0.4944 1.00000 330 -0.4903 1.00000 331 -0.4876 1.00000 332 -0.4840 1.00001 333 -0.4804 1.00001 334 -0.4789 1.00001 335 -0.4739 1.00002 336 -0.4709 1.00004 337 -0.4688 1.00005 338 -0.4624 1.00010 339 -0.4582 1.00015 340 -0.4459 1.00053 341 -0.4377 1.00115 342 -0.4206 1.00459 343 -0.3729 1.03541 344 -0.2017 -0.00373 345 -0.1985 -0.00290 346 -0.1936 -0.00196 347 -0.1899 -0.00143 348 -0.1838 -0.00082 349 -0.1774 -0.00045 350 -0.1472 -0.00002 351 -0.1428 -0.00001 352 -0.1397 -0.00001 353 0.1425 -0.00000 354 0.1450 -0.00000 355 0.1511 -0.00000 356 0.1531 -0.00000 357 0.1562 -0.00000 358 0.1593 -0.00000 359 0.3698 -0.00000 360 0.3748 -0.00000 361 0.3802 -0.00000 362 0.3831 -0.00000 363 0.3864 -0.00000 364 0.3887 -0.00000 365 0.4902 -0.00000 366 0.5032 -0.00000 367 0.5348 -0.00000 368 0.9106 -0.00000 369 0.9318 -0.00000 370 1.0070 -0.00000 371 1.3914 0.00000 372 1.4059 0.00000 373 1.4245 0.00000 374 1.4298 0.00000 375 1.4484 0.00000 376 1.5093 0.00000 377 2.4393 0.00000 378 2.4742 0.00000 379 2.5278 0.00000 380 2.5734 0.00000 381 2.6059 0.00000 382 2.6755 0.00000 383 2.9849 0.00000 384 2.9942 0.00000 385 3.0005 0.00000 386 3.2563 0.00000 387 3.4632 0.00000 388 3.4733 0.00000 389 3.4880 0.00000 390 3.6631 0.00000 391 3.6949 0.00000 392 3.7104 0.00000 393 3.7279 0.00000 394 3.7502 0.00000 395 3.7907 0.00000 396 3.9288 0.00000 397 3.9418 0.00000 398 3.9710 0.00000 399 4.3363 0.00000 400 4.3382 0.00000 401 4.3656 0.00000 402 4.5961 0.00000 403 4.6367 0.00000 404 4.6458 0.00000 405 4.8255 0.00000 406 5.0527 0.00000 407 5.1523 0.00000 408 5.2461 0.00000 409 5.2979 0.00000 410 5.3463 0.00000 411 5.4161 0.00000 412 5.5153 0.00000 413 5.6369 0.00000 414 5.6915 0.00000 415 5.7046 0.00000 416 5.7448 0.00000 417 5.7621 0.00000 418 5.7905 0.00000 419 5.8646 0.00000 420 5.9257 0.00000 421 5.9471 0.00000 422 6.0414 0.00000 423 6.1519 0.00000 424 6.1864 0.00000 425 6.2942 0.00000 426 6.3142 0.00000 427 6.3424 0.00000 428 6.3544 0.00000 429 6.3875 0.00000 430 6.4024 0.00000 431 6.4217 0.00000 432 6.4792 0.00000 433 6.5137 0.00000 434 6.5469 0.00000 435 6.5595 0.00000 436 6.5812 0.00000 437 6.6782 0.00000 438 6.7724 0.00000 439 6.8350 0.00000 440 6.9005 0.00000 441 6.9195 0.00000 442 6.9362 0.00000 443 7.2080 0.00000 444 7.2737 0.00000 445 7.3929 0.00000 446 7.4277 0.00000 447 7.4724 0.00000 448 7.5840 0.00000 Fermi energy: -0.3125529341 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2680 1.00000 2 -20.9679 1.00000 3 -20.7961 1.00000 4 -20.4040 1.00000 5 -12.4240 1.00000 6 -9.9097 1.00000 7 -9.6800 1.00000 8 -8.6578 1.00000 9 -8.5473 1.00000 10 -8.0730 1.00000 11 -8.0686 1.00000 12 -8.0677 1.00000 13 -8.0666 1.00000 14 -8.0644 1.00000 15 -8.0606 1.00000 16 -7.4522 1.00000 17 -7.3884 1.00000 18 -7.1458 1.00000 19 -7.1386 1.00000 20 -7.1351 1.00000 21 -7.0976 1.00000 22 -7.0025 1.00000 23 -6.9957 1.00000 24 -6.9949 1.00000 25 -6.9903 1.00000 26 -6.9781 1.00000 27 -6.9761 1.00000 28 -6.9752 1.00000 29 -6.9725 1.00000 30 -6.9367 1.00000 31 -6.8500 1.00000 32 -6.5355 1.00000 33 -6.5331 1.00000 34 -6.5323 1.00000 35 -6.2781 1.00000 36 -6.2671 1.00000 37 -6.2340 1.00000 38 -6.2323 1.00000 39 -6.2287 1.00000 40 -6.2282 1.00000 41 -6.2251 1.00000 42 -6.2248 1.00000 43 -6.2211 1.00000 44 -6.2207 1.00000 45 -6.2202 1.00000 46 -6.2173 1.00000 47 -6.2158 1.00000 48 -6.2120 1.00000 49 -6.2116 1.00000 50 -6.2058 1.00000 51 -6.1343 1.00000 52 -6.1265 1.00000 53 -6.1233 1.00000 54 -6.0677 1.00000 55 -6.0666 1.00000 56 -6.0628 1.00000 57 -6.0608 1.00000 58 -6.0587 1.00000 59 -6.0563 1.00000 60 -5.9308 1.00000 61 -5.8741 1.00000 62 -5.8709 1.00000 63 -5.8683 1.00000 64 -5.8656 1.00000 65 -5.8591 1.00000 66 -5.7485 1.00000 67 -5.7454 1.00000 68 -5.7426 1.00000 69 -5.7408 1.00000 70 -5.7366 1.00000 71 -5.7362 1.00000 72 -5.5455 1.00000 73 -5.3982 1.00000 74 -5.3951 1.00000 75 -5.3928 1.00000 76 -5.3922 1.00000 77 -5.3900 1.00000 78 -5.3763 1.00000 79 -5.3027 1.00000 80 -5.2981 1.00000 81 -5.2659 1.00000 82 -5.2453 1.00000 83 -5.2378 1.00000 84 -5.2316 1.00000 85 -5.2299 1.00000 86 -5.2286 1.00000 87 -5.2195 1.00000 88 -5.1946 1.00000 89 -5.1908 1.00000 90 -5.1891 1.00000 91 -5.1874 1.00000 92 -5.1867 1.00000 93 -5.1742 1.00000 94 -4.7957 1.00000 95 -4.7934 1.00000 96 -4.7867 1.00000 97 -4.7771 1.00000 98 -4.7763 1.00000 99 -4.7729 1.00000 100 -4.7303 1.00000 101 -4.7293 1.00000 102 -4.7257 1.00000 103 -4.7230 1.00000 104 -4.7223 1.00000 105 -4.7185 1.00000 106 -4.7184 1.00000 107 -4.7171 1.00000 108 -4.7158 1.00000 109 -4.7144 1.00000 110 -4.7096 1.00000 111 -4.6917 1.00000 112 -4.5960 1.00000 113 -4.5917 1.00000 114 -4.5882 1.00000 115 -4.5857 1.00000 116 -4.5847 1.00000 117 -4.5819 1.00000 118 -4.3422 1.00000 119 -4.3230 1.00000 120 -4.3037 1.00000 121 -4.3017 1.00000 122 -4.2957 1.00000 123 -4.2900 1.00000 124 -4.2871 1.00000 125 -4.2831 1.00000 126 -4.2789 1.00000 127 -4.2187 1.00000 128 -4.2156 1.00000 129 -4.2078 1.00000 130 -4.1725 1.00000 131 -4.1562 1.00000 132 -4.1500 1.00000 133 -4.1384 1.00000 134 -4.1362 1.00000 135 -4.1336 1.00000 136 -4.1321 1.00000 137 -4.0798 1.00000 138 -4.0182 1.00000 139 -3.9964 1.00000 140 -3.9943 1.00000 141 -3.9913 1.00000 142 -3.9904 1.00000 143 -3.9824 1.00000 144 -3.9776 1.00000 145 -3.9742 1.00000 146 -3.9740 1.00000 147 -3.9121 1.00000 148 -3.8629 1.00000 149 -3.8607 1.00000 150 -3.7686 1.00000 151 -3.7641 1.00000 152 -3.7596 1.00000 153 -3.7569 1.00000 154 -3.7545 1.00000 155 -3.7484 1.00000 156 -3.6697 1.00000 157 -3.6637 1.00000 158 -3.6578 1.00000 159 -3.5402 1.00000 160 -3.5104 1.00000 161 -3.5084 1.00000 162 -3.5041 1.00000 163 -3.5016 1.00000 164 -3.4995 1.00000 165 -3.4961 1.00000 166 -3.4200 1.00000 167 -3.4029 1.00000 168 -3.4022 1.00000 169 -3.3930 1.00000 170 -3.3906 1.00000 171 -3.3840 1.00000 172 -3.3824 1.00000 173 -3.3556 1.00000 174 -3.3426 1.00000 175 -3.3294 1.00000 176 -3.3267 1.00000 177 -3.3161 1.00000 178 -3.3146 1.00000 179 -3.3125 1.00000 180 -3.3099 1.00000 181 -3.3088 1.00000 182 -3.3060 1.00000 183 -3.3043 1.00000 184 -3.3001 1.00000 185 -3.2989 1.00000 186 -3.2964 1.00000 187 -3.2944 1.00000 188 -3.2912 1.00000 189 -3.2865 1.00000 190 -3.2821 1.00000 191 -3.2805 1.00000 192 -3.2778 1.00000 193 -3.2573 1.00000 194 -3.1885 1.00000 195 -3.1813 1.00000 196 -3.1714 1.00000 197 -3.1645 1.00000 198 -3.1632 1.00000 199 -3.1534 1.00000 200 -3.1334 1.00000 201 -3.1163 1.00000 202 -3.1116 1.00000 203 -3.1002 1.00000 204 -3.0946 1.00000 205 -3.0904 1.00000 206 -3.0583 1.00000 207 -3.0451 1.00000 208 -3.0280 1.00000 209 -3.0145 1.00000 210 -3.0018 1.00000 211 -2.9861 1.00000 212 -2.9810 1.00000 213 -2.9788 1.00000 214 -2.9730 1.00000 215 -2.9679 1.00000 216 -2.9174 1.00000 217 -2.7622 1.00000 218 -2.6054 1.00000 219 -2.6044 1.00000 220 -2.5979 1.00000 221 -2.5952 1.00000 222 -2.5921 1.00000 223 -2.5898 1.00000 224 -2.5434 1.00000 225 -2.5428 1.00000 226 -2.5359 1.00000 227 -2.5341 1.00000 228 -2.5329 1.00000 229 -2.5260 1.00000 230 -2.4808 1.00000 231 -2.4741 1.00000 232 -2.4695 1.00000 233 -2.4200 1.00000 234 -2.4053 1.00000 235 -2.4023 1.00000 236 -2.3335 1.00000 237 -2.3291 1.00000 238 -2.3281 1.00000 239 -2.3237 1.00000 240 -2.3231 1.00000 241 -2.3178 1.00000 242 -2.2806 1.00000 243 -2.2457 1.00000 244 -2.2402 1.00000 245 -2.2386 1.00000 246 -2.2295 1.00000 247 -2.1558 1.00000 248 -2.0026 1.00000 249 -1.9591 1.00000 250 -1.9469 1.00000 251 -1.9442 1.00000 252 -1.9387 1.00000 253 -1.9375 1.00000 254 -1.9343 1.00000 255 -1.9007 1.00000 256 -1.8789 1.00000 257 -1.8676 1.00000 258 -1.8644 1.00000 259 -1.8564 1.00000 260 -1.8543 1.00000 261 -1.8527 1.00000 262 -1.8501 1.00000 263 -1.8271 1.00000 264 -1.8252 1.00000 265 -1.8209 1.00000 266 -1.8197 1.00000 267 -1.8186 1.00000 268 -1.8111 1.00000 269 -1.6542 1.00000 270 -1.6496 1.00000 271 -1.6458 1.00000 272 -1.6425 1.00000 273 -1.6386 1.00000 274 -1.6337 1.00000 275 -1.5892 1.00000 276 -1.5827 1.00000 277 -1.5783 1.00000 278 -1.5760 1.00000 279 -1.5679 1.00000 280 -1.5410 1.00000 281 -1.5348 1.00000 282 -1.5278 1.00000 283 -1.5254 1.00000 284 -1.5201 1.00000 285 -1.5106 1.00000 286 -1.5003 1.00000 287 -1.4878 1.00000 288 -1.3928 1.00000 289 -1.3734 1.00000 290 -1.3726 1.00000 291 -1.3667 1.00000 292 -1.3622 1.00000 293 -1.3572 1.00000 294 -1.3507 1.00000 295 -1.2579 1.00000 296 -1.2540 1.00000 297 -1.2493 1.00000 298 -1.0827 1.00000 299 -1.0662 1.00000 300 -1.0503 1.00000 301 -0.8537 1.00000 302 -0.8479 1.00000 303 -0.8455 1.00000 304 -0.8443 1.00000 305 -0.8407 1.00000 306 -0.8395 1.00000 307 -0.7803 1.00000 308 -0.7761 1.00000 309 -0.7016 1.00000 310 -0.6598 1.00000 311 -0.6540 1.00000 312 -0.6470 1.00000 313 -0.6428 1.00000 314 -0.6307 1.00000 315 -0.5906 1.00000 316 -0.5315 1.00000 317 -0.5234 1.00000 318 -0.4942 1.00000 319 -0.4457 1.00054 320 -0.4433 1.00068 321 -0.4414 1.00082 322 -0.3404 0.90016 323 -0.3246 0.69811 324 -0.2821 0.07595 325 -0.2808 0.06469 326 -0.2773 0.03856 327 -0.2752 0.02491 328 -0.2729 0.01172 329 -0.2707 0.00085 330 -0.2668 -0.01404 331 -0.2644 -0.02094 332 -0.2640 -0.02175 333 -0.2577 -0.03247 334 -0.2562 -0.03380 335 -0.2474 -0.03461 336 -0.2107 -0.00708 337 -0.2097 -0.00660 338 -0.2058 -0.00503 339 -0.0719 -0.00000 340 -0.0578 -0.00000 341 -0.0428 -0.00000 342 -0.0402 -0.00000 343 -0.0321 -0.00000 344 -0.0316 -0.00000 345 -0.0292 -0.00000 346 -0.0228 -0.00000 347 -0.0150 -0.00000 348 -0.0122 -0.00000 349 -0.0082 -0.00000 350 -0.0074 -0.00000 351 -0.0030 -0.00000 352 -0.0006 -0.00000 353 0.0760 -0.00000 354 0.2736 -0.00000 355 0.2761 -0.00000 356 0.2778 -0.00000 357 0.3016 -0.00000 358 0.3021 -0.00000 359 0.3037 -0.00000 360 0.3629 -0.00000 361 0.6310 -0.00000 362 0.6443 -0.00000 363 0.6733 -0.00000 364 1.7553 0.00000 365 1.7571 0.00000 366 1.7586 0.00000 367 1.7589 0.00000 368 1.7597 0.00000 369 1.7612 0.00000 370 1.9880 0.00000 371 2.0215 0.00000 372 2.0601 0.00000 373 2.0706 0.00000 374 2.0778 0.00000 375 2.0834 0.00000 376 2.0964 0.00000 377 2.1194 0.00000 378 2.1892 0.00000 379 2.2773 0.00000 380 2.2877 0.00000 381 2.2926 0.00000 382 2.2980 0.00000 383 2.3022 0.00000 384 2.3528 0.00000 385 2.4217 0.00000 386 2.4270 0.00000 387 2.4381 0.00000 388 2.7578 0.00000 389 2.7667 0.00000 390 2.7806 0.00000 391 3.1871 0.00000 392 3.3784 0.00000 393 3.3887 0.00000 394 3.4122 0.00000 395 3.4337 0.00000 396 3.4613 0.00000 397 3.5505 0.00000 398 4.2402 0.00000 399 4.3697 0.00000 400 4.3845 0.00000 401 4.3975 0.00000 402 4.4452 0.00000 403 4.4744 0.00000 404 4.8505 0.00000 405 4.9362 0.00000 406 5.1528 0.00000 407 5.1863 0.00000 408 5.2376 0.00000 409 5.2527 0.00000 410 5.2850 0.00000 411 5.3100 0.00000 412 5.3212 0.00000 413 5.5538 0.00000 414 5.6876 0.00000 415 5.7119 0.00000 416 5.7184 0.00000 417 5.7806 0.00000 418 5.8219 0.00000 419 5.8384 0.00000 420 6.0089 0.00000 421 6.0856 0.00000 422 6.1761 0.00000 423 6.2536 0.00000 424 6.2990 0.00000 425 6.3029 0.00000 426 6.3524 0.00000 427 6.3774 0.00000 428 6.3998 0.00000 429 6.4396 0.00000 430 6.5080 0.00000 431 6.7593 0.00000 432 6.8124 0.00000 433 6.9027 0.00000 434 6.9418 0.00000 435 6.9772 0.00000 436 7.0598 0.00000 437 7.0839 0.00000 438 7.2462 0.00000 439 7.3920 0.00000 440 7.5092 0.00000 441 7.5657 0.00000 442 7.6060 0.00000 443 7.6149 0.00000 444 7.6306 0.00000 445 7.6511 0.00000 446 7.6883 0.00000 447 7.7605 0.00000 448 8.7270 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2679 1.00000 2 -20.9680 1.00000 3 -20.7959 1.00000 4 -20.4038 1.00000 5 -12.4239 1.00000 6 -9.6966 1.00000 7 -9.6495 1.00000 8 -8.9840 1.00000 9 -8.6576 1.00000 10 -8.3735 1.00000 11 -8.3715 1.00000 12 -8.3074 1.00000 13 -7.6715 1.00000 14 -7.4845 1.00000 15 -7.4814 1.00000 16 -7.3548 1.00000 17 -7.2377 1.00000 18 -7.1614 1.00000 19 -7.1524 1.00000 20 -7.1467 1.00000 21 -7.1378 1.00000 22 -7.0263 1.00000 23 -6.9674 1.00000 24 -6.9630 1.00000 25 -6.9117 1.00000 26 -6.8538 1.00000 27 -6.8102 1.00000 28 -6.8088 1.00000 29 -6.7729 1.00000 30 -6.7433 1.00000 31 -6.7412 1.00000 32 -6.6421 1.00000 33 -6.6367 1.00000 34 -6.6062 1.00000 35 -6.5281 1.00000 36 -6.5260 1.00000 37 -6.5180 1.00000 38 -6.4210 1.00000 39 -6.4102 1.00000 40 -6.4080 1.00000 41 -6.3841 1.00000 42 -6.3789 1.00000 43 -6.2802 1.00000 44 -6.2691 1.00000 45 -6.2655 1.00000 46 -6.2502 1.00000 47 -6.2210 1.00000 48 -6.1708 1.00000 49 -6.1623 1.00000 50 -6.0973 1.00000 51 -6.0954 1.00000 52 -6.0750 1.00000 53 -6.0674 1.00000 54 -6.0500 1.00000 55 -6.0443 1.00000 56 -6.0392 1.00000 57 -6.0221 1.00000 58 -6.0087 1.00000 59 -6.0046 1.00000 60 -6.0017 1.00000 61 -5.9941 1.00000 62 -5.9909 1.00000 63 -5.9863 1.00000 64 -5.9121 1.00000 65 -5.9101 1.00000 66 -5.8395 1.00000 67 -5.8353 1.00000 68 -5.7913 1.00000 69 -5.7526 1.00000 70 -5.7392 1.00000 71 -5.6693 1.00000 72 -5.6594 1.00000 73 -5.6496 1.00000 74 -5.6462 1.00000 75 -5.5812 1.00000 76 -5.5787 1.00000 77 -5.5327 1.00000 78 -5.4583 1.00000 79 -5.4443 1.00000 80 -5.3472 1.00000 81 -5.3367 1.00000 82 -5.2799 1.00000 83 -5.2777 1.00000 84 -5.2330 1.00000 85 -5.2198 1.00000 86 -5.2000 1.00000 87 -5.1305 1.00000 88 -5.1239 1.00000 89 -5.1060 1.00000 90 -5.1003 1.00000 91 -5.0650 1.00000 92 -5.0579 1.00000 93 -5.0392 1.00000 94 -5.0227 1.00000 95 -4.9951 1.00000 96 -4.9388 1.00000 97 -4.9345 1.00000 98 -4.8792 1.00000 99 -4.8731 1.00000 100 -4.8337 1.00000 101 -4.8285 1.00000 102 -4.8065 1.00000 103 -4.8014 1.00000 104 -4.7939 1.00000 105 -4.7586 1.00000 106 -4.7558 1.00000 107 -4.6820 1.00000 108 -4.6768 1.00000 109 -4.6508 1.00000 110 -4.6351 1.00000 111 -4.6143 1.00000 112 -4.6084 1.00000 113 -4.5611 1.00000 114 -4.5596 1.00000 115 -4.5247 1.00000 116 -4.4293 1.00000 117 -4.4229 1.00000 118 -4.4125 1.00000 119 -4.3833 1.00000 120 -4.3773 1.00000 121 -4.3177 1.00000 122 -4.3118 1.00000 123 -4.2376 1.00000 124 -4.2287 1.00000 125 -4.2216 1.00000 126 -4.2156 1.00000 127 -4.1919 1.00000 128 -4.1823 1.00000 129 -4.1454 1.00000 130 -4.1234 1.00000 131 -4.1140 1.00000 132 -4.1098 1.00000 133 -4.1042 1.00000 134 -4.0801 1.00000 135 -4.0623 1.00000 136 -4.0425 1.00000 137 -4.0370 1.00000 138 -4.0177 1.00000 139 -4.0056 1.00000 140 -3.9908 1.00000 141 -3.9853 1.00000 142 -3.9628 1.00000 143 -3.9296 1.00000 144 -3.9212 1.00000 145 -3.8847 1.00000 146 -3.8265 1.00000 147 -3.8197 1.00000 148 -3.8125 1.00000 149 -3.8065 1.00000 150 -3.7982 1.00000 151 -3.7924 1.00000 152 -3.7704 1.00000 153 -3.7381 1.00000 154 -3.7221 1.00000 155 -3.7095 1.00000 156 -3.6874 1.00000 157 -3.6800 1.00000 158 -3.6548 1.00000 159 -3.6456 1.00000 160 -3.6159 1.00000 161 -3.6036 1.00000 162 -3.5989 1.00000 163 -3.5972 1.00000 164 -3.5909 1.00000 165 -3.5829 1.00000 166 -3.5554 1.00000 167 -3.5466 1.00000 168 -3.5379 1.00000 169 -3.4999 1.00000 170 -3.4844 1.00000 171 -3.4776 1.00000 172 -3.4677 1.00000 173 -3.4536 1.00000 174 -3.4378 1.00000 175 -3.4342 1.00000 176 -3.4211 1.00000 177 -3.4139 1.00000 178 -3.3990 1.00000 179 -3.3980 1.00000 180 -3.3823 1.00000 181 -3.3448 1.00000 182 -3.3275 1.00000 183 -3.3171 1.00000 184 -3.2966 1.00000 185 -3.2862 1.00000 186 -3.2789 1.00000 187 -3.2691 1.00000 188 -3.2605 1.00000 189 -3.2430 1.00000 190 -3.2409 1.00000 191 -3.2362 1.00000 192 -3.2326 1.00000 193 -3.2207 1.00000 194 -3.2073 1.00000 195 -3.2041 1.00000 196 -3.1879 1.00000 197 -3.1450 1.00000 198 -3.1348 1.00000 199 -3.0695 1.00000 200 -3.0560 1.00000 201 -3.0315 1.00000 202 -3.0086 1.00000 203 -2.9787 1.00000 204 -2.9513 1.00000 205 -2.9403 1.00000 206 -2.9320 1.00000 207 -2.9164 1.00000 208 -2.9091 1.00000 209 -2.8704 1.00000 210 -2.8231 1.00000 211 -2.8161 1.00000 212 -2.8126 1.00000 213 -2.8076 1.00000 214 -2.7888 1.00000 215 -2.6644 1.00000 216 -2.6572 1.00000 217 -2.6479 1.00000 218 -2.6420 1.00000 219 -2.6243 1.00000 220 -2.6007 1.00000 221 -2.4951 1.00000 222 -2.4841 1.00000 223 -2.4829 1.00000 224 -2.4797 1.00000 225 -2.4752 1.00000 226 -2.4699 1.00000 227 -2.4664 1.00000 228 -2.4605 1.00000 229 -2.4442 1.00000 230 -2.4409 1.00000 231 -2.4328 1.00000 232 -2.4018 1.00000 233 -2.3837 1.00000 234 -2.3788 1.00000 235 -2.3628 1.00000 236 -2.3590 1.00000 237 -2.2819 1.00000 238 -2.2753 1.00000 239 -2.2604 1.00000 240 -2.2547 1.00000 241 -2.2247 1.00000 242 -2.2153 1.00000 243 -2.2057 1.00000 244 -2.1498 1.00000 245 -2.0962 1.00000 246 -2.0869 1.00000 247 -2.0665 1.00000 248 -2.0360 1.00000 249 -2.0240 1.00000 250 -2.0115 1.00000 251 -1.9995 1.00000 252 -1.9851 1.00000 253 -1.9132 1.00000 254 -1.9034 1.00000 255 -1.8864 1.00000 256 -1.8525 1.00000 257 -1.8135 1.00000 258 -1.8099 1.00000 259 -1.7215 1.00000 260 -1.7080 1.00000 261 -1.7045 1.00000 262 -1.6809 1.00000 263 -1.6774 1.00000 264 -1.6631 1.00000 265 -1.6611 1.00000 266 -1.6148 1.00000 267 -1.6004 1.00000 268 -1.5348 1.00000 269 -1.5177 1.00000 270 -1.5006 1.00000 271 -1.4935 1.00000 272 -1.4928 1.00000 273 -1.4777 1.00000 274 -1.4469 1.00000 275 -1.4371 1.00000 276 -1.4197 1.00000 277 -1.4149 1.00000 278 -1.4114 1.00000 279 -1.4066 1.00000 280 -1.3976 1.00000 281 -1.3758 1.00000 282 -1.3681 1.00000 283 -1.3597 1.00000 284 -1.3270 1.00000 285 -1.3130 1.00000 286 -1.2890 1.00000 287 -1.2804 1.00000 288 -1.2579 1.00000 289 -1.2481 1.00000 290 -1.2077 1.00000 291 -1.2037 1.00000 292 -1.1640 1.00000 293 -1.1451 1.00000 294 -1.1432 1.00000 295 -1.1412 1.00000 296 -1.1305 1.00000 297 -1.1058 1.00000 298 -0.9830 1.00000 299 -0.9781 1.00000 300 -0.9457 1.00000 301 -0.9291 1.00000 302 -0.9220 1.00000 303 -0.9151 1.00000 304 -0.8914 1.00000 305 -0.8684 1.00000 306 -0.8582 1.00000 307 -0.8125 1.00000 308 -0.8029 1.00000 309 -0.7857 1.00000 310 -0.7529 1.00000 311 -0.7406 1.00000 312 -0.7376 1.00000 313 -0.7316 1.00000 314 -0.6879 1.00000 315 -0.6766 1.00000 316 -0.6722 1.00000 317 -0.6316 1.00000 318 -0.6258 1.00000 319 -0.6159 1.00000 320 -0.6105 1.00000 321 -0.5600 1.00000 322 -0.5524 1.00000 323 -0.5233 1.00000 324 -0.5200 1.00000 325 -0.5007 1.00000 326 -0.4972 1.00000 327 -0.4933 1.00000 328 -0.4775 1.00002 329 -0.4756 1.00002 330 -0.4459 1.00053 331 -0.4405 1.00088 332 -0.4308 1.00206 333 -0.4287 1.00246 334 -0.4248 1.00336 335 -0.4122 1.00816 336 -0.4019 1.01494 337 -0.3232 0.67554 338 -0.3049 0.37226 339 -0.2999 0.29336 340 -0.2960 0.23608 341 -0.2468 -0.03436 342 -0.2423 -0.03162 343 -0.2362 -0.02644 344 -0.2292 -0.02004 345 -0.2262 -0.01734 346 -0.2227 -0.01458 347 -0.1968 -0.00255 348 -0.1939 -0.00200 349 -0.0696 -0.00000 350 -0.0474 -0.00000 351 -0.0333 -0.00000 352 -0.0085 -0.00000 353 -0.0055 -0.00000 354 0.0216 -0.00000 355 0.0274 -0.00000 356 0.0378 -0.00000 357 0.2313 -0.00000 358 0.3440 -0.00000 359 0.3664 -0.00000 360 0.3672 -0.00000 361 0.4690 -0.00000 362 0.4930 -0.00000 363 0.5488 -0.00000 364 0.5536 -0.00000 365 0.6046 -0.00000 366 1.1794 0.00000 367 1.3012 0.00000 368 1.3097 0.00000 369 1.3973 0.00000 370 1.4736 0.00000 371 1.5736 0.00000 372 1.6037 0.00000 373 1.6742 0.00000 374 1.6767 0.00000 375 1.7898 0.00000 376 1.8236 0.00000 377 1.9946 0.00000 378 2.0134 0.00000 379 2.1761 0.00000 380 2.1964 0.00000 381 2.6238 0.00000 382 2.6521 0.00000 383 2.6856 0.00000 384 2.7176 0.00000 385 2.8818 0.00000 386 2.9489 0.00000 387 3.1948 0.00000 388 3.2193 0.00000 389 3.2254 0.00000 390 3.2678 0.00000 391 3.3822 0.00000 392 3.6878 0.00000 393 3.7085 0.00000 394 3.8537 0.00000 395 3.9196 0.00000 396 3.9654 0.00000 397 4.0010 0.00000 398 4.0102 0.00000 399 4.1473 0.00000 400 4.1651 0.00000 401 4.7960 0.00000 402 4.9482 0.00000 403 4.9536 0.00000 404 5.0339 0.00000 405 5.1025 0.00000 406 5.1518 0.00000 407 5.2511 0.00000 408 5.2993 0.00000 409 5.3670 0.00000 410 5.3795 0.00000 411 5.4165 0.00000 412 5.4738 0.00000 413 5.5909 0.00000 414 5.6462 0.00000 415 5.6973 0.00000 416 5.8005 0.00000 417 5.8362 0.00000 418 5.8573 0.00000 419 5.8833 0.00000 420 5.8863 0.00000 421 5.8982 0.00000 422 5.9072 0.00000 423 5.9714 0.00000 424 6.0035 0.00000 425 6.0746 0.00000 426 6.1557 0.00000 427 6.2116 0.00000 428 6.3452 0.00000 429 6.4266 0.00000 430 6.5189 0.00000 431 6.5615 0.00000 432 6.6253 0.00000 433 6.6401 0.00000 434 6.6496 0.00000 435 6.6819 0.00000 436 6.7102 0.00000 437 6.7337 0.00000 438 6.7581 0.00000 439 6.8228 0.00000 440 6.8486 0.00000 441 6.8656 0.00000 442 6.8949 0.00000 443 6.9600 0.00000 444 7.1783 0.00000 445 7.2321 0.00000 446 7.3160 0.00000 447 7.3559 0.00000 448 7.4087 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2680 1.00000 2 -20.9680 1.00000 3 -20.7960 1.00000 4 -20.4038 1.00000 5 -12.4240 1.00000 6 -9.6962 1.00000 7 -9.6498 1.00000 8 -8.9835 1.00000 9 -8.6583 1.00000 10 -8.3737 1.00000 11 -8.3711 1.00000 12 -8.3077 1.00000 13 -7.6714 1.00000 14 -7.4844 1.00000 15 -7.4823 1.00000 16 -7.3534 1.00000 17 -7.2386 1.00000 18 -7.1612 1.00000 19 -7.1501 1.00000 20 -7.1450 1.00000 21 -7.1418 1.00000 22 -7.0240 1.00000 23 -6.9676 1.00000 24 -6.9651 1.00000 25 -6.9117 1.00000 26 -6.8518 1.00000 27 -6.8103 1.00000 28 -6.8086 1.00000 29 -6.7724 1.00000 30 -6.7434 1.00000 31 -6.7421 1.00000 32 -6.6442 1.00000 33 -6.6361 1.00000 34 -6.6043 1.00000 35 -6.5277 1.00000 36 -6.5260 1.00000 37 -6.5169 1.00000 38 -6.4226 1.00000 39 -6.4085 1.00000 40 -6.4078 1.00000 41 -6.3824 1.00000 42 -6.3790 1.00000 43 -6.2789 1.00000 44 -6.2693 1.00000 45 -6.2657 1.00000 46 -6.2481 1.00000 47 -6.2091 1.00000 48 -6.1800 1.00000 49 -6.1618 1.00000 50 -6.1021 1.00000 51 -6.0973 1.00000 52 -6.0821 1.00000 53 -6.0695 1.00000 54 -6.0550 1.00000 55 -6.0445 1.00000 56 -6.0294 1.00000 57 -6.0193 1.00000 58 -6.0112 1.00000 59 -6.0065 1.00000 60 -6.0028 1.00000 61 -5.9933 1.00000 62 -5.9907 1.00000 63 -5.9868 1.00000 64 -5.9205 1.00000 65 -5.9101 1.00000 66 -5.8405 1.00000 67 -5.8368 1.00000 68 -5.7799 1.00000 69 -5.7604 1.00000 70 -5.7388 1.00000 71 -5.6739 1.00000 72 -5.6600 1.00000 73 -5.6514 1.00000 74 -5.6478 1.00000 75 -5.5834 1.00000 76 -5.5780 1.00000 77 -5.5384 1.00000 78 -5.4599 1.00000 79 -5.4345 1.00000 80 -5.3426 1.00000 81 -5.3299 1.00000 82 -5.2791 1.00000 83 -5.2756 1.00000 84 -5.2313 1.00000 85 -5.2279 1.00000 86 -5.1964 1.00000 87 -5.1307 1.00000 88 -5.1242 1.00000 89 -5.1042 1.00000 90 -5.0971 1.00000 91 -5.0612 1.00000 92 -5.0578 1.00000 93 -5.0375 1.00000 94 -5.0298 1.00000 95 -4.9919 1.00000 96 -4.9379 1.00000 97 -4.9331 1.00000 98 -4.8790 1.00000 99 -4.8718 1.00000 100 -4.8326 1.00000 101 -4.8293 1.00000 102 -4.8087 1.00000 103 -4.7971 1.00000 104 -4.7951 1.00000 105 -4.7572 1.00000 106 -4.7549 1.00000 107 -4.6817 1.00000 108 -4.6764 1.00000 109 -4.6444 1.00000 110 -4.6425 1.00000 111 -4.6149 1.00000 112 -4.6041 1.00000 113 -4.5616 1.00000 114 -4.5587 1.00000 115 -4.5260 1.00000 116 -4.4254 1.00000 117 -4.4219 1.00000 118 -4.4196 1.00000 119 -4.3831 1.00000 120 -4.3801 1.00000 121 -4.3205 1.00000 122 -4.3076 1.00000 123 -4.2396 1.00000 124 -4.2277 1.00000 125 -4.2235 1.00000 126 -4.2182 1.00000 127 -4.1969 1.00000 128 -4.1880 1.00000 129 -4.1369 1.00000 130 -4.1309 1.00000 131 -4.1122 1.00000 132 -4.1099 1.00000 133 -4.1051 1.00000 134 -4.0817 1.00000 135 -4.0693 1.00000 136 -4.0404 1.00000 137 -4.0350 1.00000 138 -4.0202 1.00000 139 -3.9962 1.00000 140 -3.9891 1.00000 141 -3.9810 1.00000 142 -3.9569 1.00000 143 -3.9351 1.00000 144 -3.9211 1.00000 145 -3.8868 1.00000 146 -3.8283 1.00000 147 -3.8202 1.00000 148 -3.8117 1.00000 149 -3.8071 1.00000 150 -3.8004 1.00000 151 -3.7933 1.00000 152 -3.7693 1.00000 153 -3.7433 1.00000 154 -3.7217 1.00000 155 -3.7118 1.00000 156 -3.6824 1.00000 157 -3.6780 1.00000 158 -3.6550 1.00000 159 -3.6462 1.00000 160 -3.6092 1.00000 161 -3.6018 1.00000 162 -3.5994 1.00000 163 -3.5962 1.00000 164 -3.5862 1.00000 165 -3.5820 1.00000 166 -3.5511 1.00000 167 -3.5395 1.00000 168 -3.5373 1.00000 169 -3.5029 1.00000 170 -3.4848 1.00000 171 -3.4739 1.00000 172 -3.4671 1.00000 173 -3.4455 1.00000 174 -3.4360 1.00000 175 -3.4345 1.00000 176 -3.4168 1.00000 177 -3.4112 1.00000 178 -3.3995 1.00000 179 -3.3944 1.00000 180 -3.3821 1.00000 181 -3.3506 1.00000 182 -3.3211 1.00000 183 -3.3140 1.00000 184 -3.2976 1.00000 185 -3.2905 1.00000 186 -3.2792 1.00000 187 -3.2676 1.00000 188 -3.2581 1.00000 189 -3.2516 1.00000 190 -3.2431 1.00000 191 -3.2388 1.00000 192 -3.2369 1.00000 193 -3.2196 1.00000 194 -3.2134 1.00000 195 -3.2031 1.00000 196 -3.1944 1.00000 197 -3.1594 1.00000 198 -3.1359 1.00000 199 -3.0661 1.00000 200 -3.0526 1.00000 201 -3.0306 1.00000 202 -3.0160 1.00000 203 -2.9786 1.00000 204 -2.9471 1.00000 205 -2.9421 1.00000 206 -2.9276 1.00000 207 -2.9154 1.00000 208 -2.9064 1.00000 209 -2.8802 1.00000 210 -2.8279 1.00000 211 -2.8216 1.00000 212 -2.8157 1.00000 213 -2.8078 1.00000 214 -2.7718 1.00000 215 -2.6655 1.00000 216 -2.6551 1.00000 217 -2.6478 1.00000 218 -2.6404 1.00000 219 -2.6366 1.00000 220 -2.5994 1.00000 221 -2.4982 1.00000 222 -2.4867 1.00000 223 -2.4833 1.00000 224 -2.4783 1.00000 225 -2.4747 1.00000 226 -2.4728 1.00000 227 -2.4633 1.00000 228 -2.4609 1.00000 229 -2.4564 1.00000 230 -2.4401 1.00000 231 -2.4203 1.00000 232 -2.4010 1.00000 233 -2.3933 1.00000 234 -2.3755 1.00000 235 -2.3655 1.00000 236 -2.3510 1.00000 237 -2.2762 1.00000 238 -2.2705 1.00000 239 -2.2648 1.00000 240 -2.2614 1.00000 241 -2.2371 1.00000 242 -2.2146 1.00000 243 -2.1970 1.00000 244 -2.1433 1.00000 245 -2.0932 1.00000 246 -2.0820 1.00000 247 -2.0593 1.00000 248 -2.0372 1.00000 249 -2.0320 1.00000 250 -2.0097 1.00000 251 -1.9989 1.00000 252 -1.9834 1.00000 253 -1.9158 1.00000 254 -1.9054 1.00000 255 -1.8851 1.00000 256 -1.8734 1.00000 257 -1.8127 1.00000 258 -1.8087 1.00000 259 -1.7220 1.00000 260 -1.7073 1.00000 261 -1.7058 1.00000 262 -1.6806 1.00000 263 -1.6742 1.00000 264 -1.6647 1.00000 265 -1.6600 1.00000 266 -1.6154 1.00000 267 -1.5941 1.00000 268 -1.5361 1.00000 269 -1.5145 1.00000 270 -1.4984 1.00000 271 -1.4950 1.00000 272 -1.4870 1.00000 273 -1.4747 1.00000 274 -1.4515 1.00000 275 -1.4370 1.00000 276 -1.4223 1.00000 277 -1.4141 1.00000 278 -1.4125 1.00000 279 -1.4080 1.00000 280 -1.3938 1.00000 281 -1.3754 1.00000 282 -1.3692 1.00000 283 -1.3539 1.00000 284 -1.3370 1.00000 285 -1.3128 1.00000 286 -1.2920 1.00000 287 -1.2810 1.00000 288 -1.2620 1.00000 289 -1.2514 1.00000 290 -1.2088 1.00000 291 -1.2034 1.00000 292 -1.1647 1.00000 293 -1.1478 1.00000 294 -1.1438 1.00000 295 -1.1354 1.00000 296 -1.1315 1.00000 297 -1.1034 1.00000 298 -0.9826 1.00000 299 -0.9790 1.00000 300 -0.9463 1.00000 301 -0.9299 1.00000 302 -0.9224 1.00000 303 -0.9169 1.00000 304 -0.8717 1.00000 305 -0.8670 1.00000 306 -0.8614 1.00000 307 -0.8121 1.00000 308 -0.8025 1.00000 309 -0.7878 1.00000 310 -0.7578 1.00000 311 -0.7421 1.00000 312 -0.7389 1.00000 313 -0.7208 1.00000 314 -0.6879 1.00000 315 -0.6763 1.00000 316 -0.6721 1.00000 317 -0.6317 1.00000 318 -0.6230 1.00000 319 -0.6210 1.00000 320 -0.6054 1.00000 321 -0.5623 1.00000 322 -0.5556 1.00000 323 -0.5257 1.00000 324 -0.5183 1.00000 325 -0.4997 1.00000 326 -0.4953 1.00000 327 -0.4919 1.00000 328 -0.4787 1.00001 329 -0.4748 1.00002 330 -0.4463 1.00051 331 -0.4384 1.00107 332 -0.4343 1.00154 333 -0.4283 1.00254 334 -0.4258 1.00311 335 -0.4169 1.00598 336 -0.3988 1.01747 337 -0.3267 0.72867 338 -0.3069 0.40497 339 -0.3011 0.31126 340 -0.2957 0.23166 341 -0.2486 -0.03502 342 -0.2425 -0.03176 343 -0.2363 -0.02655 344 -0.2311 -0.02175 345 -0.2288 -0.01967 346 -0.2236 -0.01525 347 -0.1964 -0.00245 348 -0.1939 -0.00200 349 -0.0771 -0.00000 350 -0.0391 -0.00000 351 -0.0325 -0.00000 352 -0.0053 -0.00000 353 -0.0020 -0.00000 354 0.0242 -0.00000 355 0.0288 -0.00000 356 0.0384 -0.00000 357 0.2336 -0.00000 358 0.3446 -0.00000 359 0.3664 -0.00000 360 0.3679 -0.00000 361 0.4595 -0.00000 362 0.4999 -0.00000 363 0.5464 -0.00000 364 0.5595 -0.00000 365 0.6115 -0.00000 366 1.1792 0.00000 367 1.3009 0.00000 368 1.3083 0.00000 369 1.4011 0.00000 370 1.4675 0.00000 371 1.5671 0.00000 372 1.6126 0.00000 373 1.6742 0.00000 374 1.6756 0.00000 375 1.7744 0.00000 376 1.8400 0.00000 377 1.9973 0.00000 378 2.0069 0.00000 379 2.1760 0.00000 380 2.1914 0.00000 381 2.6266 0.00000 382 2.6451 0.00000 383 2.6859 0.00000 384 2.7082 0.00000 385 2.9009 0.00000 386 2.9564 0.00000 387 3.1525 0.00000 388 3.2191 0.00000 389 3.2240 0.00000 390 3.2755 0.00000 391 3.3998 0.00000 392 3.6534 0.00000 393 3.7406 0.00000 394 3.8593 0.00000 395 3.8923 0.00000 396 3.9638 0.00000 397 4.0033 0.00000 398 4.0396 0.00000 399 4.1405 0.00000 400 4.1730 0.00000 401 4.8526 0.00000 402 4.9454 0.00000 403 4.9596 0.00000 404 4.9825 0.00000 405 5.1059 0.00000 406 5.1648 0.00000 407 5.2423 0.00000 408 5.2917 0.00000 409 5.3592 0.00000 410 5.3741 0.00000 411 5.4032 0.00000 412 5.4774 0.00000 413 5.6261 0.00000 414 5.6433 0.00000 415 5.6694 0.00000 416 5.7969 0.00000 417 5.8393 0.00000 418 5.8733 0.00000 419 5.8809 0.00000 420 5.8892 0.00000 421 5.8966 0.00000 422 5.9187 0.00000 423 5.9797 0.00000 424 6.0022 0.00000 425 6.0931 0.00000 426 6.1529 0.00000 427 6.1954 0.00000 428 6.3390 0.00000 429 6.4298 0.00000 430 6.4866 0.00000 431 6.5472 0.00000 432 6.5932 0.00000 433 6.6461 0.00000 434 6.6718 0.00000 435 6.6914 0.00000 436 6.7122 0.00000 437 6.7469 0.00000 438 6.7709 0.00000 439 6.8271 0.00000 440 6.8608 0.00000 441 6.8723 0.00000 442 6.9367 0.00000 443 7.1677 0.00000 444 7.2588 0.00000 445 7.3096 0.00000 446 7.3369 0.00000 447 7.3926 0.00000 448 8.2168 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2679 1.00000 2 -20.9679 1.00000 3 -20.7960 1.00000 4 -20.4039 1.00000 5 -12.4239 1.00000 6 -9.6975 1.00000 7 -9.6488 1.00000 8 -8.9845 1.00000 9 -8.6569 1.00000 10 -8.3734 1.00000 11 -8.3713 1.00000 12 -8.3074 1.00000 13 -7.6715 1.00000 14 -7.4828 1.00000 15 -7.4808 1.00000 16 -7.3584 1.00000 17 -7.2349 1.00000 18 -7.1626 1.00000 19 -7.1515 1.00000 20 -7.1503 1.00000 21 -7.1405 1.00000 22 -7.0265 1.00000 23 -6.9661 1.00000 24 -6.9635 1.00000 25 -6.9118 1.00000 26 -6.8530 1.00000 27 -6.8103 1.00000 28 -6.8091 1.00000 29 -6.7699 1.00000 30 -6.7411 1.00000 31 -6.7404 1.00000 32 -6.6440 1.00000 33 -6.6388 1.00000 34 -6.6047 1.00000 35 -6.5287 1.00000 36 -6.5266 1.00000 37 -6.5179 1.00000 38 -6.4192 1.00000 39 -6.4109 1.00000 40 -6.4091 1.00000 41 -6.3832 1.00000 42 -6.3805 1.00000 43 -6.2752 1.00000 44 -6.2721 1.00000 45 -6.2619 1.00000 46 -6.2480 1.00000 47 -6.2133 1.00000 48 -6.1829 1.00000 49 -6.1606 1.00000 50 -6.0960 1.00000 51 -6.0927 1.00000 52 -6.0824 1.00000 53 -6.0659 1.00000 54 -6.0537 1.00000 55 -6.0450 1.00000 56 -6.0261 1.00000 57 -6.0212 1.00000 58 -6.0106 1.00000 59 -6.0045 1.00000 60 -6.0040 1.00000 61 -5.9927 1.00000 62 -5.9907 1.00000 63 -5.9877 1.00000 64 -5.9192 1.00000 65 -5.9098 1.00000 66 -5.8408 1.00000 67 -5.8362 1.00000 68 -5.7796 1.00000 69 -5.7620 1.00000 70 -5.7392 1.00000 71 -5.6728 1.00000 72 -5.6589 1.00000 73 -5.6506 1.00000 74 -5.6471 1.00000 75 -5.5848 1.00000 76 -5.5816 1.00000 77 -5.5367 1.00000 78 -5.4562 1.00000 79 -5.4351 1.00000 80 -5.3451 1.00000 81 -5.3274 1.00000 82 -5.2799 1.00000 83 -5.2752 1.00000 84 -5.2295 1.00000 85 -5.2255 1.00000 86 -5.2019 1.00000 87 -5.1295 1.00000 88 -5.1204 1.00000 89 -5.1076 1.00000 90 -5.0985 1.00000 91 -5.0652 1.00000 92 -5.0608 1.00000 93 -5.0335 1.00000 94 -5.0281 1.00000 95 -4.9995 1.00000 96 -4.9395 1.00000 97 -4.9324 1.00000 98 -4.8787 1.00000 99 -4.8701 1.00000 100 -4.8323 1.00000 101 -4.8264 1.00000 102 -4.8044 1.00000 103 -4.7978 1.00000 104 -4.7955 1.00000 105 -4.7623 1.00000 106 -4.7602 1.00000 107 -4.6805 1.00000 108 -4.6758 1.00000 109 -4.6511 1.00000 110 -4.6435 1.00000 111 -4.6143 1.00000 112 -4.6018 1.00000 113 -4.5610 1.00000 114 -4.5604 1.00000 115 -4.5241 1.00000 116 -4.4321 1.00000 117 -4.4248 1.00000 118 -4.4208 1.00000 119 -4.3814 1.00000 120 -4.3755 1.00000 121 -4.3136 1.00000 122 -4.3067 1.00000 123 -4.2435 1.00000 124 -4.2294 1.00000 125 -4.2206 1.00000 126 -4.2096 1.00000 127 -4.1918 1.00000 128 -4.1795 1.00000 129 -4.1357 1.00000 130 -4.1144 1.00000 131 -4.1101 1.00000 132 -4.1078 1.00000 133 -4.0998 1.00000 134 -4.0938 1.00000 135 -4.0488 1.00000 136 -4.0444 1.00000 137 -4.0342 1.00000 138 -4.0269 1.00000 139 -4.0057 1.00000 140 -3.9987 1.00000 141 -3.9874 1.00000 142 -3.9598 1.00000 143 -3.9433 1.00000 144 -3.9207 1.00000 145 -3.8731 1.00000 146 -3.8188 1.00000 147 -3.8157 1.00000 148 -3.8143 1.00000 149 -3.8027 1.00000 150 -3.8004 1.00000 151 -3.7923 1.00000 152 -3.7693 1.00000 153 -3.7294 1.00000 154 -3.7213 1.00000 155 -3.7089 1.00000 156 -3.6926 1.00000 157 -3.6894 1.00000 158 -3.6504 1.00000 159 -3.6437 1.00000 160 -3.6205 1.00000 161 -3.6130 1.00000 162 -3.6084 1.00000 163 -3.6001 1.00000 164 -3.5940 1.00000 165 -3.5901 1.00000 166 -3.5668 1.00000 167 -3.5598 1.00000 168 -3.5385 1.00000 169 -3.5060 1.00000 170 -3.4874 1.00000 171 -3.4767 1.00000 172 -3.4628 1.00000 173 -3.4526 1.00000 174 -3.4459 1.00000 175 -3.4405 1.00000 176 -3.4312 1.00000 177 -3.4231 1.00000 178 -3.4043 1.00000 179 -3.3981 1.00000 180 -3.3891 1.00000 181 -3.3414 1.00000 182 -3.3267 1.00000 183 -3.3193 1.00000 184 -3.2942 1.00000 185 -3.2873 1.00000 186 -3.2785 1.00000 187 -3.2752 1.00000 188 -3.2435 1.00000 189 -3.2413 1.00000 190 -3.2359 1.00000 191 -3.2273 1.00000 192 -3.2153 1.00000 193 -3.2128 1.00000 194 -3.2105 1.00000 195 -3.2003 1.00000 196 -3.1900 1.00000 197 -3.1364 1.00000 198 -3.1308 1.00000 199 -3.0734 1.00000 200 -3.0403 1.00000 201 -3.0335 1.00000 202 -3.0125 1.00000 203 -2.9698 1.00000 204 -2.9455 1.00000 205 -2.9429 1.00000 206 -2.9279 1.00000 207 -2.9261 1.00000 208 -2.9113 1.00000 209 -2.8766 1.00000 210 -2.8276 1.00000 211 -2.8219 1.00000 212 -2.8159 1.00000 213 -2.8114 1.00000 214 -2.7813 1.00000 215 -2.6667 1.00000 216 -2.6544 1.00000 217 -2.6469 1.00000 218 -2.6409 1.00000 219 -2.6327 1.00000 220 -2.5981 1.00000 221 -2.4978 1.00000 222 -2.4852 1.00000 223 -2.4844 1.00000 224 -2.4815 1.00000 225 -2.4740 1.00000 226 -2.4704 1.00000 227 -2.4672 1.00000 228 -2.4582 1.00000 229 -2.4547 1.00000 230 -2.4456 1.00000 231 -2.4246 1.00000 232 -2.4034 1.00000 233 -2.3856 1.00000 234 -2.3683 1.00000 235 -2.3632 1.00000 236 -2.3493 1.00000 237 -2.2834 1.00000 238 -2.2758 1.00000 239 -2.2713 1.00000 240 -2.2582 1.00000 241 -2.2228 1.00000 242 -2.2123 1.00000 243 -2.1928 1.00000 244 -2.1457 1.00000 245 -2.0995 1.00000 246 -2.0792 1.00000 247 -2.0613 1.00000 248 -2.0314 1.00000 249 -2.0210 1.00000 250 -2.0112 1.00000 251 -2.0042 1.00000 252 -1.9835 1.00000 253 -1.9114 1.00000 254 -1.9092 1.00000 255 -1.8827 1.00000 256 -1.8734 1.00000 257 -1.8101 1.00000 258 -1.8079 1.00000 259 -1.7196 1.00000 260 -1.7143 1.00000 261 -1.7094 1.00000 262 -1.6821 1.00000 263 -1.6767 1.00000 264 -1.6619 1.00000 265 -1.6561 1.00000 266 -1.6158 1.00000 267 -1.5962 1.00000 268 -1.5310 1.00000 269 -1.5137 1.00000 270 -1.5034 1.00000 271 -1.4959 1.00000 272 -1.4919 1.00000 273 -1.4842 1.00000 274 -1.4437 1.00000 275 -1.4390 1.00000 276 -1.4244 1.00000 277 -1.4134 1.00000 278 -1.4126 1.00000 279 -1.4069 1.00000 280 -1.3968 1.00000 281 -1.3749 1.00000 282 -1.3651 1.00000 283 -1.3591 1.00000 284 -1.3330 1.00000 285 -1.3125 1.00000 286 -1.2954 1.00000 287 -1.2803 1.00000 288 -1.2615 1.00000 289 -1.2396 1.00000 290 -1.2067 1.00000 291 -1.2019 1.00000 292 -1.1610 1.00000 293 -1.1477 1.00000 294 -1.1418 1.00000 295 -1.1371 1.00000 296 -1.1310 1.00000 297 -1.1130 1.00000 298 -0.9832 1.00000 299 -0.9770 1.00000 300 -0.9514 1.00000 301 -0.9338 1.00000 302 -0.9228 1.00000 303 -0.9184 1.00000 304 -0.8793 1.00000 305 -0.8716 1.00000 306 -0.8572 1.00000 307 -0.8145 1.00000 308 -0.8039 1.00000 309 -0.7831 1.00000 310 -0.7583 1.00000 311 -0.7408 1.00000 312 -0.7390 1.00000 313 -0.7212 1.00000 314 -0.6885 1.00000 315 -0.6756 1.00000 316 -0.6721 1.00000 317 -0.6292 1.00000 318 -0.6236 1.00000 319 -0.6181 1.00000 320 -0.6108 1.00000 321 -0.5644 1.00000 322 -0.5563 1.00000 323 -0.5231 1.00000 324 -0.5204 1.00000 325 -0.5022 1.00000 326 -0.4987 1.00000 327 -0.4939 1.00000 328 -0.4831 1.00001 329 -0.4743 1.00002 330 -0.4434 1.00068 331 -0.4406 1.00088 332 -0.4303 1.00215 333 -0.4278 1.00264 334 -0.4152 1.00671 335 -0.4103 1.00924 336 -0.3939 1.02179 337 -0.3151 0.54349 338 -0.3004 0.30068 339 -0.2966 0.24468 340 -0.2902 0.16069 341 -0.2441 -0.03283 342 -0.2378 -0.02791 343 -0.2300 -0.02072 344 -0.2279 -0.01889 345 -0.2249 -0.01633 346 -0.2225 -0.01440 347 -0.1960 -0.00238 348 -0.1941 -0.00204 349 -0.0641 -0.00000 350 -0.0449 -0.00000 351 -0.0330 -0.00000 352 -0.0139 -0.00000 353 -0.0125 -0.00000 354 0.0192 -0.00000 355 0.0218 -0.00000 356 0.0377 -0.00000 357 0.2305 -0.00000 358 0.3490 -0.00000 359 0.3660 -0.00000 360 0.3669 -0.00000 361 0.4588 -0.00000 362 0.4927 -0.00000 363 0.5471 -0.00000 364 0.5562 -0.00000 365 0.6098 -0.00000 366 1.1775 0.00000 367 1.3039 0.00000 368 1.3121 0.00000 369 1.3926 0.00000 370 1.4549 0.00000 371 1.5704 0.00000 372 1.6127 0.00000 373 1.6732 0.00000 374 1.6758 0.00000 375 1.7837 0.00000 376 1.8494 0.00000 377 1.9962 0.00000 378 2.0016 0.00000 379 2.1792 0.00000 380 2.1868 0.00000 381 2.6179 0.00000 382 2.6652 0.00000 383 2.6852 0.00000 384 2.7056 0.00000 385 2.8737 0.00000 386 2.9424 0.00000 387 3.2028 0.00000 388 3.2234 0.00000 389 3.2395 0.00000 390 3.2474 0.00000 391 3.3633 0.00000 392 3.6957 0.00000 393 3.7189 0.00000 394 3.8533 0.00000 395 3.8978 0.00000 396 3.9518 0.00000 397 3.9954 0.00000 398 4.0060 0.00000 399 4.1504 0.00000 400 4.1735 0.00000 401 4.8543 0.00000 402 4.9450 0.00000 403 4.9584 0.00000 404 5.0160 0.00000 405 5.0846 0.00000 406 5.1631 0.00000 407 5.2624 0.00000 408 5.3014 0.00000 409 5.3542 0.00000 410 5.3743 0.00000 411 5.3996 0.00000 412 5.5533 0.00000 413 5.6113 0.00000 414 5.6503 0.00000 415 5.6870 0.00000 416 5.7572 0.00000 417 5.8243 0.00000 418 5.8624 0.00000 419 5.8844 0.00000 420 5.8884 0.00000 421 5.9008 0.00000 422 5.9091 0.00000 423 5.9559 0.00000 424 5.9898 0.00000 425 6.0615 0.00000 426 6.1167 0.00000 427 6.2035 0.00000 428 6.3240 0.00000 429 6.4830 0.00000 430 6.5097 0.00000 431 6.5406 0.00000 432 6.6052 0.00000 433 6.6457 0.00000 434 6.6658 0.00000 435 6.6881 0.00000 436 6.7368 0.00000 437 6.7486 0.00000 438 6.7664 0.00000 439 6.8217 0.00000 440 6.8341 0.00000 441 6.8534 0.00000 442 6.9113 0.00000 443 6.9868 0.00000 444 7.2184 0.00000 445 7.2826 0.00000 446 7.3284 0.00000 447 7.3626 0.00000 448 7.5146 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2680 1.00000 2 -20.9681 1.00000 3 -20.7960 1.00000 4 -20.4039 1.00000 5 -12.4240 1.00000 6 -9.6839 1.00000 7 -9.2048 1.00000 8 -9.1971 1.00000 9 -9.1932 1.00000 10 -8.6568 1.00000 11 -7.8727 1.00000 12 -7.8609 1.00000 13 -7.8542 1.00000 14 -7.5014 1.00000 15 -7.4995 1.00000 16 -7.4981 1.00000 17 -7.1110 1.00000 18 -7.0344 1.00000 19 -7.0302 1.00000 20 -7.0271 1.00000 21 -7.0204 1.00000 22 -7.0201 1.00000 23 -7.0167 1.00000 24 -6.8560 1.00000 25 -6.7608 1.00000 26 -6.7392 1.00000 27 -6.7324 1.00000 28 -6.7284 1.00000 29 -6.7276 1.00000 30 -6.7111 1.00000 31 -6.6688 1.00000 32 -6.6653 1.00000 33 -6.6629 1.00000 34 -6.6621 1.00000 35 -6.6579 1.00000 36 -6.6567 1.00000 37 -6.5291 1.00000 38 -6.5214 1.00000 39 -6.5151 1.00000 40 -6.5141 1.00000 41 -6.5110 1.00000 42 -6.5068 1.00000 43 -6.4654 1.00000 44 -6.4633 1.00000 45 -6.4573 1.00000 46 -6.2599 1.00000 47 -6.2206 1.00000 48 -6.2192 1.00000 49 -6.2169 1.00000 50 -6.2149 1.00000 51 -6.2129 1.00000 52 -6.2114 1.00000 53 -6.0977 1.00000 54 -6.0911 1.00000 55 -6.0887 1.00000 56 -6.0529 1.00000 57 -6.0240 1.00000 58 -6.0228 1.00000 59 -6.0178 1.00000 60 -6.0155 1.00000 61 -6.0142 1.00000 62 -5.7905 1.00000 63 -5.7389 1.00000 64 -5.7349 1.00000 65 -5.7219 1.00000 66 -5.7205 1.00000 67 -5.7171 1.00000 68 -5.7146 1.00000 69 -5.7127 1.00000 70 -5.7029 1.00000 71 -5.6894 1.00000 72 -5.6763 1.00000 73 -5.6732 1.00000 74 -5.6087 1.00000 75 -5.5842 1.00000 76 -5.5777 1.00000 77 -5.5720 1.00000 78 -5.5703 1.00000 79 -5.5673 1.00000 80 -5.5012 1.00000 81 -5.4517 1.00000 82 -5.4483 1.00000 83 -5.4093 1.00000 84 -5.2349 1.00000 85 -5.2303 1.00000 86 -5.2230 1.00000 87 -5.1119 1.00000 88 -5.1031 1.00000 89 -5.0995 1.00000 90 -5.0969 1.00000 91 -5.0959 1.00000 92 -5.0877 1.00000 93 -5.0756 1.00000 94 -5.0737 1.00000 95 -5.0669 1.00000 96 -5.0623 1.00000 97 -5.0441 1.00000 98 -4.9541 1.00000 99 -4.9530 1.00000 100 -4.9507 1.00000 101 -4.8447 1.00000 102 -4.7680 1.00000 103 -4.7639 1.00000 104 -4.7529 1.00000 105 -4.7481 1.00000 106 -4.7463 1.00000 107 -4.7382 1.00000 108 -4.7294 1.00000 109 -4.6098 1.00000 110 -4.6055 1.00000 111 -4.6030 1.00000 112 -4.4916 1.00000 113 -4.4880 1.00000 114 -4.4790 1.00000 115 -4.3906 1.00000 116 -4.3873 1.00000 117 -4.3848 1.00000 118 -4.3782 1.00000 119 -4.3738 1.00000 120 -4.3698 1.00000 121 -4.3653 1.00000 122 -4.3625 1.00000 123 -4.3582 1.00000 124 -4.3545 1.00000 125 -4.3528 1.00000 126 -4.3399 1.00000 127 -4.1507 1.00000 128 -4.1086 1.00000 129 -4.0830 1.00000 130 -4.0759 1.00000 131 -4.0702 1.00000 132 -4.0481 1.00000 133 -4.0446 1.00000 134 -4.0424 1.00000 135 -4.0355 1.00000 136 -4.0003 1.00000 137 -3.9924 1.00000 138 -3.9824 1.00000 139 -3.9371 1.00000 140 -3.9182 1.00000 141 -3.9140 1.00000 142 -3.9018 1.00000 143 -3.8962 1.00000 144 -3.8912 1.00000 145 -3.8838 1.00000 146 -3.8175 1.00000 147 -3.8067 1.00000 148 -3.8033 1.00000 149 -3.7940 1.00000 150 -3.7927 1.00000 151 -3.7891 1.00000 152 -3.7857 1.00000 153 -3.7716 1.00000 154 -3.7662 1.00000 155 -3.7382 1.00000 156 -3.7303 1.00000 157 -3.7214 1.00000 158 -3.7156 1.00000 159 -3.7084 1.00000 160 -3.6876 1.00000 161 -3.6659 1.00000 162 -3.6517 1.00000 163 -3.6379 1.00000 164 -3.6055 1.00000 165 -3.5966 1.00000 166 -3.5874 1.00000 167 -3.5431 1.00000 168 -3.5156 1.00000 169 -3.5140 1.00000 170 -3.5116 1.00000 171 -3.5050 1.00000 172 -3.5006 1.00000 173 -3.4940 1.00000 174 -3.4929 1.00000 175 -3.4902 1.00000 176 -3.4733 1.00000 177 -3.4629 1.00000 178 -3.4528 1.00000 179 -3.4271 1.00000 180 -3.4194 1.00000 181 -3.4151 1.00000 182 -3.4101 1.00000 183 -3.3727 1.00000 184 -3.3640 1.00000 185 -3.3562 1.00000 186 -3.3369 1.00000 187 -3.3306 1.00000 188 -3.3096 1.00000 189 -3.2663 1.00000 190 -3.2443 1.00000 191 -3.2038 1.00000 192 -3.1918 1.00000 193 -3.1885 1.00000 194 -3.1836 1.00000 195 -3.1710 1.00000 196 -3.1001 1.00000 197 -3.0864 1.00000 198 -3.0760 1.00000 199 -3.0588 1.00000 200 -3.0558 1.00000 201 -3.0331 1.00000 202 -3.0080 1.00000 203 -3.0008 1.00000 204 -2.9895 1.00000 205 -2.9682 1.00000 206 -2.9142 1.00000 207 -2.9102 1.00000 208 -2.8891 1.00000 209 -2.8866 1.00000 210 -2.7917 1.00000 211 -2.7769 1.00000 212 -2.7665 1.00000 213 -2.5268 1.00000 214 -2.5172 1.00000 215 -2.5044 1.00000 216 -2.4420 1.00000 217 -2.4361 1.00000 218 -2.4292 1.00000 219 -2.4256 1.00000 220 -2.4233 1.00000 221 -2.4210 1.00000 222 -2.3984 1.00000 223 -2.3921 1.00000 224 -2.3837 1.00000 225 -2.3673 1.00000 226 -2.3394 1.00000 227 -2.3377 1.00000 228 -2.3201 1.00000 229 -2.3024 1.00000 230 -2.2840 1.00000 231 -2.2801 1.00000 232 -2.2726 1.00000 233 -2.2703 1.00000 234 -2.2633 1.00000 235 -2.2579 1.00000 236 -2.2479 1.00000 237 -2.2300 1.00000 238 -2.2079 1.00000 239 -2.1587 1.00000 240 -2.1534 1.00000 241 -2.1475 1.00000 242 -2.1444 1.00000 243 -2.1344 1.00000 244 -2.1308 1.00000 245 -2.1155 1.00000 246 -2.0807 1.00000 247 -2.0283 1.00000 248 -2.0105 1.00000 249 -2.0080 1.00000 250 -2.0037 1.00000 251 -1.9984 1.00000 252 -1.9858 1.00000 253 -1.9786 1.00000 254 -1.9735 1.00000 255 -1.9597 1.00000 256 -1.9505 1.00000 257 -1.9287 1.00000 258 -1.9113 1.00000 259 -1.9082 1.00000 260 -1.9021 1.00000 261 -1.8645 1.00000 262 -1.6829 1.00000 263 -1.6695 1.00000 264 -1.6004 1.00000 265 -1.5694 1.00000 266 -1.5591 1.00000 267 -1.5509 1.00000 268 -1.5098 1.00000 269 -1.5058 1.00000 270 -1.5009 1.00000 271 -1.4977 1.00000 272 -1.4966 1.00000 273 -1.4760 1.00000 274 -1.3996 1.00000 275 -1.3955 1.00000 276 -1.3811 1.00000 277 -1.2986 1.00000 278 -1.2943 1.00000 279 -1.2921 1.00000 280 -1.2877 1.00000 281 -1.2866 1.00000 282 -1.2829 1.00000 283 -1.2701 1.00000 284 -1.2585 1.00000 285 -1.2292 1.00000 286 -1.1633 1.00000 287 -1.1558 1.00000 288 -1.1393 1.00000 289 -1.1345 1.00000 290 -1.1309 1.00000 291 -1.1284 1.00000 292 -1.1258 1.00000 293 -1.1193 1.00000 294 -1.1158 1.00000 295 -1.1121 1.00000 296 -1.1061 1.00000 297 -1.0922 1.00000 298 -1.0902 1.00000 299 -1.0840 1.00000 300 -1.0763 1.00000 301 -1.0238 1.00000 302 -1.0181 1.00000 303 -0.9784 1.00000 304 -0.9203 1.00000 305 -0.8378 1.00000 306 -0.8324 1.00000 307 -0.8306 1.00000 308 -0.8239 1.00000 309 -0.8177 1.00000 310 -0.8059 1.00000 311 -0.7211 1.00000 312 -0.7184 1.00000 313 -0.7147 1.00000 314 -0.6472 1.00000 315 -0.6435 1.00000 316 -0.6418 1.00000 317 -0.6399 1.00000 318 -0.6347 1.00000 319 -0.6228 1.00000 320 -0.6107 1.00000 321 -0.6034 1.00000 322 -0.5974 1.00000 323 -0.5512 1.00000 324 -0.5417 1.00000 325 -0.5404 1.00000 326 -0.5381 1.00000 327 -0.5341 1.00000 328 -0.5335 1.00000 329 -0.4946 1.00000 330 -0.4905 1.00000 331 -0.4878 1.00000 332 -0.4842 1.00001 333 -0.4806 1.00001 334 -0.4791 1.00001 335 -0.4742 1.00002 336 -0.4712 1.00003 337 -0.4690 1.00004 338 -0.4626 1.00009 339 -0.4584 1.00015 340 -0.4462 1.00052 341 -0.4379 1.00112 342 -0.4209 1.00451 343 -0.3732 1.03543 344 -0.2020 -0.00380 345 -0.1987 -0.00297 346 -0.1939 -0.00200 347 -0.1902 -0.00146 348 -0.1841 -0.00084 349 -0.1777 -0.00046 350 -0.1475 -0.00002 351 -0.1430 -0.00001 352 -0.1400 -0.00001 353 0.1424 -0.00000 354 0.1449 -0.00000 355 0.1510 -0.00000 356 0.1530 -0.00000 357 0.1561 -0.00000 358 0.1591 -0.00000 359 0.3697 -0.00000 360 0.3747 -0.00000 361 0.3801 -0.00000 362 0.3829 -0.00000 363 0.3862 -0.00000 364 0.3886 -0.00000 365 0.4900 -0.00000 366 0.5030 -0.00000 367 0.5346 -0.00000 368 0.9104 -0.00000 369 0.9316 -0.00000 370 1.0068 -0.00000 371 1.3912 0.00000 372 1.4057 0.00000 373 1.4244 0.00000 374 1.4297 0.00000 375 1.4483 0.00000 376 1.5092 0.00000 377 2.4390 0.00000 378 2.4740 0.00000 379 2.5276 0.00000 380 2.5732 0.00000 381 2.6057 0.00000 382 2.6753 0.00000 383 2.9848 0.00000 384 2.9940 0.00000 385 3.0004 0.00000 386 3.2567 0.00000 387 3.4631 0.00000 388 3.4732 0.00000 389 3.4879 0.00000 390 3.6630 0.00000 391 3.6948 0.00000 392 3.7103 0.00000 393 3.7277 0.00000 394 3.7501 0.00000 395 3.7907 0.00000 396 3.9287 0.00000 397 3.9417 0.00000 398 3.9709 0.00000 399 4.3362 0.00000 400 4.3381 0.00000 401 4.3655 0.00000 402 4.5961 0.00000 403 4.6366 0.00000 404 4.6457 0.00000 405 4.8355 0.00000 406 5.0582 0.00000 407 5.1539 0.00000 408 5.2502 0.00000 409 5.3034 0.00000 410 5.3610 0.00000 411 5.4279 0.00000 412 5.5313 0.00000 413 5.6325 0.00000 414 5.7090 0.00000 415 5.7344 0.00000 416 5.7629 0.00000 417 5.7731 0.00000 418 5.8016 0.00000 419 5.8780 0.00000 420 5.9287 0.00000 421 5.9502 0.00000 422 6.0644 0.00000 423 6.1876 0.00000 424 6.3294 0.00000 425 6.3385 0.00000 426 6.3536 0.00000 427 6.3862 0.00000 428 6.4123 0.00000 429 6.4409 0.00000 430 6.5215 0.00000 431 6.5429 0.00000 432 6.5645 0.00000 433 6.5901 0.00000 434 6.6397 0.00000 435 6.6735 0.00000 436 6.7163 0.00000 437 6.7657 0.00000 438 6.7978 0.00000 439 6.8640 0.00000 440 6.9143 0.00000 441 6.9578 0.00000 442 7.5311 0.00000 443 7.6060 0.00000 444 7.6421 0.00000 445 7.9790 0.00000 446 8.1147 0.00000 447 8.1556 0.00000 448 8.8704 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 -6.728 0.000 0.000 -0.012 -0.000 -6.823 0.000 0.000 0.000 -6.609 -0.001 -0.000 -0.011 0.000 -6.708 -0.001 0.000 -0.001 -6.602 0.000 0.000 0.000 -0.001 -6.701 -0.012 -0.000 0.000 -6.611 0.000 -0.012 -0.000 0.000 -0.000 -0.011 0.000 0.000 -6.728 -0.000 -0.010 0.000 -6.823 0.000 0.000 -0.012 -0.000 -6.903 0.000 0.000 0.000 -6.708 -0.001 -0.000 -0.010 0.000 -6.791 -0.001 0.000 -0.001 -6.701 0.000 0.000 0.000 -0.001 -6.785 -0.012 -0.000 0.000 -6.710 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.824 -0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -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 -6.728 0.000 0.000 -0.012 -0.000 -6.824 0.000 0.000 0.000 -6.609 -0.001 -0.000 -0.011 0.000 -6.708 -0.001 0.000 -0.001 -6.602 0.000 0.000 0.000 -0.001 -6.701 -0.012 -0.000 0.000 -6.611 0.000 -0.012 -0.000 0.000 -0.000 -0.011 0.000 0.000 -6.728 -0.000 -0.010 0.000 -6.824 0.000 0.000 -0.012 -0.000 -6.903 0.000 0.000 0.000 -6.708 -0.001 -0.000 -0.010 0.000 -6.791 -0.001 0.000 -0.001 -6.701 0.000 0.000 0.000 -0.001 -6.785 -0.012 -0.000 0.000 -6.710 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.824 -0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.144 -0.002 0.004 -0.229 -0.001 -2.111 0.001 -0.003 0.049 0.001 0.000 0.000 0.000 -0.000 -0.051 0.000 -0.002 4.051 -0.017 0.000 -0.221 0.001 -2.231 0.008 0.001 0.054 -0.010 0.003 -0.263 -0.001 -0.001 0.015 0.004 -0.017 4.321 0.007 -0.011 -0.003 0.008 -2.745 -0.005 0.008 0.860 -0.142 -0.000 -0.323 -0.000 0.000 -0.229 0.000 0.007 4.010 0.002 0.057 0.001 -0.004 -2.209 -0.001 0.003 -0.001 -0.000 0.000 -0.264 0.000 -0.001 -0.221 -0.011 0.002 3.144 0.001 0.045 0.008 -0.001 -2.114 -0.005 0.000 -0.050 0.001 0.000 0.003 -2.111 0.001 -0.003 0.057 0.001 2.709 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.000 0.000 0.050 0.000 0.001 -2.231 0.008 0.001 0.045 -0.001 2.246 -0.002 -0.001 0.073 0.007 -0.001 0.249 0.002 0.001 -0.017 -0.003 0.008 -2.745 -0.004 0.008 0.002 -0.002 2.942 0.003 -0.005 -0.748 0.099 0.000 0.377 0.000 0.000 0.049 0.001 -0.005 -2.209 -0.001 0.072 -0.001 0.003 2.237 -0.000 -0.002 0.000 0.000 -0.000 0.251 -0.000 0.001 0.054 0.008 -0.001 -2.114 -0.000 0.073 -0.005 -0.000 2.714 0.004 0.000 0.049 -0.000 -0.001 -0.003 0.000 -0.010 0.860 0.003 -0.005 -0.001 0.007 -0.748 -0.002 0.004 2.315 -0.469 0.001 0.188 -0.000 -0.000 0.000 0.003 -0.142 -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 -0.263 -0.000 -0.000 -0.050 -0.000 0.249 0.000 0.000 0.049 0.001 -0.000 0.279 0.000 0.000 -0.014 -0.000 -0.001 -0.323 0.000 0.001 0.000 0.002 0.377 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000 -0.051 -0.001 -0.000 -0.264 0.000 0.050 0.001 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 -0.001 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -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 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 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) -37.72006 E6 (eV) : -19.9453 E8 (eV) : -17.7747 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389356.30648388834.63220************ -347.61005 -217.74579 -37.08328 Hartree399591.77611399188.33249************ -238.78216 -175.76283 13.54605 E(xc) -2990.99175 -2991.30228 -3009.25016 -0.43418 -0.19375 -0.25852 Local ************************807180.59076 564.09275 391.67047 14.67705 n-local 307.43269 300.82045 239.21170 1.07682 2.06748 1.00013 augment 3336.29035 3338.63104 3449.79666 0.83023 -1.15357 -0.40472 Kinetic 9868.29767 9874.87270 10139.71747 20.73441 2.28764 8.73329 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69441 -39.62378 -26.78267 0.02490 0.01685 -0.01750 ------------------------------------------------------------------------------------- Total -68.24588 -66.63918 -3.34020 -0.06728 1.18649 0.19251 in kB -35.35526 -34.52290 -1.73041 -0.03485 0.61467 0.09973 external pressure = -23.87 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 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.460E+00 0.170E+00 0.287E+04 0.441E+00 -.135E+00 -.287E+04 0.121E-01 -.329E-01 -.103E+01 0.765E-02 -.417E-02 -.693E-01 0.499E+00 -.405E+00 0.287E+04 -.487E+00 0.401E+00 -.287E+04 -.144E-01 0.249E-02 -.990E+00 0.226E-02 0.148E-02 -.710E-01 0.213E+00 -.647E+00 0.287E+04 -.177E+00 0.661E+00 -.287E+04 -.310E-01 -.105E-01 -.103E+01 -.517E-02 -.565E-02 -.686E-01 0.129E+01 -.144E+01 0.287E+04 -.128E+01 0.146E+01 -.287E+04 -.873E-02 -.119E-01 -.102E+01 -.620E-02 -.215E-02 -.701E-01 0.993E+00 0.146E+01 0.287E+04 -.101E+01 -.144E+01 -.287E+04 0.138E-01 -.255E-01 -.104E+01 0.752E-02 0.382E-02 -.678E-01 0.810E+00 0.145E+01 0.287E+04 -.797E+00 -.141E+01 -.287E+04 -.116E-01 -.324E-01 -.108E+01 -.434E-03 0.181E-02 -.719E-01 -.493E+00 0.217E+01 0.287E+04 0.507E+00 -.213E+01 -.287E+04 -.147E-01 -.351E-01 -.106E+01 0.178E-03 -.741E-03 -.703E-01 0.163E+01 0.772E+00 0.287E+04 -.162E+01 -.780E+00 -.287E+04 -.101E-01 -.238E-02 -.104E+01 0.109E-02 0.957E-02 -.702E-01 -.276E+00 -.191E+01 0.287E+04 0.280E+00 0.192E+01 -.287E+04 0.199E-02 -.519E-02 -.102E+01 -.255E-02 -.674E-02 -.695E-01 -.148E+00 -.139E+01 0.288E+04 0.112E+00 0.141E+01 -.287E+04 0.336E-01 -.144E-01 -.103E+01 0.590E-02 -.496E-02 -.653E-01 -.161E+01 -.761E+00 0.287E+04 0.158E+01 0.758E+00 -.287E+04 0.251E-01 0.603E-02 -.994E+00 0.648E-02 -.264E-02 -.708E-01 0.284E+00 -.187E+01 0.288E+04 -.274E+00 0.189E+01 -.288E+04 0.208E-02 -.163E-01 -.102E+01 -.838E-02 -.613E-02 -.651E-01 -.162E+01 0.119E+01 0.287E+04 0.162E+01 -.119E+01 -.287E+04 0.510E-02 0.106E-02 -.107E+01 -.979E-03 -.146E-03 -.722E-01 -.970E+00 0.124E+01 0.288E+04 0.988E+00 -.122E+01 -.287E+04 -.101E-01 -.229E-01 -.105E+01 -.692E-02 0.209E-02 -.679E-01 -.811E+00 0.928E+00 0.287E+04 0.811E+00 -.941E+00 -.287E+04 0.637E-03 0.392E-02 -.996E+00 0.328E-03 0.758E-02 -.714E-01 0.605E+00 0.515E+00 0.288E+04 -.613E+00 -.504E+00 -.288E+04 0.997E-02 -.164E-01 -.104E+01 -.752E-03 0.691E-02 -.651E-01 0.471E+00 -.193E+01 0.106E+04 -.485E+00 0.195E+01 -.106E+04 0.814E-02 -.185E-01 -.372E+00 0.740E-02 -.659E-02 -.229E+00 -.159E+01 0.454E+00 0.107E+04 0.159E+01 -.435E+00 -.107E+04 -.532E-02 -.227E-01 -.421E+00 0.515E-02 0.179E-02 -.228E+00 -.240E+01 -.230E+01 0.107E+04 0.239E+01 0.235E+01 -.107E+04 0.313E-02 -.451E-01 -.365E+00 -.872E-03 -.439E-02 -.220E+00 0.383E+01 0.649E+00 0.108E+04 -.383E+01 -.618E+00 -.108E+04 -.468E-02 -.374E-01 -.323E+00 0.623E-02 0.415E-02 -.233E+00 -.295E+00 0.144E+01 0.106E+04 0.288E+00 -.145E+01 -.106E+04 0.544E-02 0.104E-01 -.387E+00 0.133E-02 -.634E-03 -.228E+00 0.260E+01 0.383E+01 0.107E+04 -.257E+01 -.385E+01 -.107E+04 -.329E-01 0.101E-01 -.377E+00 -.716E-03 0.112E-01 -.232E+00 0.649E+00 -.110E+01 0.107E+04 -.626E+00 0.112E+01 -.107E+04 -.260E-01 -.275E-01 -.342E+00 -.198E-02 -.173E-03 -.224E+00 0.177E+01 0.221E+01 0.106E+04 -.170E+01 -.222E+01 -.106E+04 -.720E-01 0.447E-02 -.431E+00 0.381E-02 0.630E-02 -.232E+00 -.347E+01 0.497E+00 0.108E+04 0.345E+01 -.450E+00 -.108E+04 0.199E-01 -.462E-01 -.400E+00 -.589E-02 0.261E-02 -.225E+00 -.701E+00 -.539E+01 0.107E+04 0.717E+00 0.542E+01 -.107E+04 -.617E-02 -.177E-01 -.336E+00 -.676E-02 -.727E-02 -.222E+00 0.116E+01 0.721E+00 0.108E+04 -.115E+01 -.730E+00 -.108E+04 0.875E-03 0.753E-02 -.328E+00 -.551E-02 0.484E-02 -.229E+00 0.249E+01 -.521E+01 0.107E+04 -.249E+01 0.522E+01 -.107E+04 0.270E-02 0.350E-02 -.354E+00 0.233E-03 -.935E-02 -.231E+00 -.269E+01 0.344E+01 0.106E+04 0.269E+01 -.345E+01 -.106E+04 -.381E-02 0.749E-02 -.394E+00 0.515E-04 0.249E-02 -.232E+00 -.367E+00 0.488E+00 0.106E+04 0.348E+00 -.501E+00 -.106E+04 0.200E-01 0.187E-01 -.423E+00 0.230E-02 -.634E-02 -.234E+00 -.125E+01 0.501E+01 0.107E+04 0.120E+01 -.502E+01 -.107E+04 0.514E-01 0.349E-02 -.420E+00 -.315E-02 0.729E-02 -.232E+00 0.148E+00 -.264E+01 0.105E+04 -.138E+00 0.255E+01 -.105E+04 -.602E-02 0.978E-01 -.511E+00 -.162E-02 -.621E-02 -.230E+00 0.860E+01 0.171E+02 -.742E+03 -.856E+01 -.172E+02 0.742E+03 -.378E-01 -.225E-02 0.312E+00 0.146E-03 0.102E-01 -.229E+00 0.149E+02 -.504E+01 -.732E+03 -.149E+02 0.504E+01 0.732E+03 0.742E-02 0.270E-02 0.381E+00 0.433E-02 0.191E-02 -.234E+00 0.100E+02 0.965E+01 -.762E+03 -.101E+02 -.964E+01 0.762E+03 0.357E-01 -.122E-01 0.393E+00 0.192E-02 0.554E-02 -.231E+00 0.268E+01 -.329E+01 -.762E+03 -.271E+01 0.325E+01 0.762E+03 0.274E-01 0.369E-01 0.421E+00 0.518E-03 0.228E-02 -.229E+00 0.267E+01 0.136E+02 -.777E+03 -.265E+01 -.136E+02 0.777E+03 -.216E-01 0.575E-02 0.374E+00 -.274E-02 -.142E-02 -.225E+00 -.395E+01 -.568E+01 -.779E+03 0.395E+01 0.567E+01 0.779E+03 0.125E-01 0.108E-01 0.398E+00 -.519E-02 -.667E-02 -.221E+00 0.274E+01 0.603E+01 -.779E+03 -.274E+01 -.605E+01 0.779E+03 0.101E-03 0.154E-01 0.393E+00 -.280E-02 -.440E-02 -.223E+00 0.701E+01 -.620E+01 -.772E+03 -.700E+01 0.627E+01 0.772E+03 -.190E-01 -.612E-01 0.397E+00 0.182E-02 -.860E-02 -.229E+00 -.156E+02 -.709E+01 -.747E+03 0.156E+02 0.705E+01 0.747E+03 -.213E-01 0.308E-01 0.435E+00 -.535E-02 0.543E-02 -.219E+00 -.839E+01 0.139E+02 -.742E+03 0.849E+01 -.140E+02 0.742E+03 -.993E-01 0.789E-02 0.478E+00 -.241E-02 0.116E-01 -.223E+00 -.256E+01 -.795E+01 -.722E+03 0.253E+01 0.796E+01 0.722E+03 0.269E-01 -.118E-01 0.306E+00 0.476E-03 0.458E-02 -.223E+00 -.958E+01 0.551E+01 -.771E+03 0.954E+01 -.557E+01 0.771E+03 0.219E-01 0.613E-01 0.384E+00 0.300E-03 0.668E-02 -.225E+00 -.665E+01 -.154E+02 -.756E+03 0.666E+01 0.155E+02 0.756E+03 0.226E-03 -.803E-01 0.441E+00 -.179E-02 -.820E-02 -.217E+00 -.175E+01 -.184E+01 -.784E+03 0.172E+01 0.185E+01 0.784E+03 0.223E-01 -.721E-02 0.387E+00 0.298E-02 -.630E-02 -.223E+00 0.386E+01 -.195E+02 -.775E+03 -.387E+01 0.194E+02 0.775E+03 -.252E-02 0.127E+00 0.177E+00 0.520E-02 -.945E-02 -.224E+00 -.351E+01 0.592E+01 -.781E+03 0.353E+01 -.590E+01 0.781E+03 -.186E-01 -.112E-01 0.377E+00 0.259E-02 -.343E-02 -.225E+00 0.108E+02 0.595E+02 -.243E+04 -.106E+02 -.599E+02 0.243E+04 -.214E+00 0.392E+00 0.987E+00 0.387E-02 0.105E-01 -.701E-01 0.266E+02 0.586E+02 -.260E+04 -.266E+02 -.588E+02 0.260E+04 -.301E-01 0.123E+00 0.997E+00 -.171E-02 -.105E-02 -.629E-01 0.687E+02 0.569E+02 -.250E+04 -.692E+02 -.578E+02 0.250E+04 0.473E+00 0.868E+00 0.219E+01 0.322E-02 0.407E-02 -.707E-01 -.980E+01 0.660E+02 -.258E+04 0.982E+01 -.661E+02 0.258E+04 -.180E-01 0.335E-01 0.848E+00 -.246E-03 0.390E-02 -.612E-01 0.237E+02 -.819E+02 -.245E+04 -.234E+02 0.827E+02 0.245E+04 -.407E+00 -.839E+00 0.239E+01 0.896E-02 0.111E-02 -.704E-01 0.130E+02 -.253E+02 -.262E+04 -.131E+02 0.254E+02 0.262E+04 0.614E-01 -.960E-01 0.913E+00 0.486E-02 -.525E-02 -.630E-01 0.533E+02 -.259E+02 -.257E+04 -.538E+02 0.261E+02 0.256E+04 0.392E+00 -.236E+00 0.124E+01 -.100E-04 0.852E-04 -.703E-01 0.891E+01 0.705E+01 -.264E+04 -.893E+01 -.700E+01 0.264E+04 0.202E-01 -.376E-01 0.987E+00 -.487E-02 -.512E-02 -.630E-01 0.111E+02 0.157E+02 -.264E+04 -.112E+02 -.158E+02 0.263E+04 0.441E-01 0.109E+00 0.992E+00 -.208E-03 -.623E-02 -.633E-01 -.281E+01 0.124E+02 -.261E+04 0.269E+01 -.124E+02 0.261E+04 0.117E+00 0.191E-01 0.100E+01 -.326E-02 0.410E-02 -.651E-01 -.284E+02 0.180E+02 -.262E+04 0.284E+02 -.180E+02 0.262E+04 0.242E-01 0.191E-01 0.958E+00 0.215E-02 -.115E-02 -.612E-01 -.781E+02 0.233E+02 -.252E+04 0.781E+02 -.234E+02 0.252E+04 -.948E-02 0.487E-01 0.407E+00 -.398E-02 0.103E-01 -.648E-01 -.153E+02 -.258E+02 -.263E+04 0.153E+02 0.258E+02 0.263E+04 -.120E-01 -.301E-01 0.100E+01 -.545E-02 -.907E-02 -.655E-01 -.467E+02 -.799E+02 -.247E+04 0.470E+02 0.798E+02 0.247E+04 -.289E+00 0.105E+00 0.452E+00 -.559E-03 0.164E-02 -.717E-01 -.619E+01 -.554E+02 -.261E+04 0.628E+01 0.556E+02 0.261E+04 -.900E-01 -.155E+00 0.101E+01 0.539E-02 -.902E-02 -.657E-01 -.381E+02 -.282E+02 -.261E+04 0.382E+02 0.283E+02 0.260E+04 -.319E-01 -.435E-01 0.974E+00 -.860E-02 0.107E-02 -.670E-01 -.110E+02 0.218E+02 -.213E+03 0.103E+02 -.216E+02 0.206E+03 0.104E+01 -.126E+01 0.738E+01 0.204E-03 0.725E-04 0.589E-02 -.490E+02 -.578E+01 -.238E+03 0.525E+02 0.488E+01 0.232E+03 -.309E+01 0.626E+00 0.602E+01 0.266E-03 0.521E-03 0.443E-02 -.265E+02 0.366E+02 -.318E+03 0.328E+02 -.403E+02 0.322E+03 -.625E+01 0.375E+01 -.348E+01 0.565E-03 -.114E-03 0.628E-02 0.241E+02 -.896E+02 -.337E+03 -.246E+02 0.973E+02 0.340E+03 0.392E+00 -.758E+01 -.341E+01 -.826E-04 0.114E-02 0.668E-02 -.589E+02 -.203E+03 -.167E+04 0.371E+02 0.227E+03 0.167E+04 0.213E+02 -.238E+02 -.772E+00 0.153E-02 0.317E-02 0.340E-01 0.168E+03 -.394E+01 -.181E+04 -.197E+03 -.156E+02 0.178E+04 0.284E+02 0.197E+02 0.268E+02 -.891E-04 0.132E-02 0.365E-01 -.184E+03 0.251E+03 -.168E+04 0.205E+03 -.282E+03 0.171E+04 -.217E+02 0.315E+02 -.237E+02 0.218E-02 -.157E-02 0.393E-01 0.259E+03 0.517E+02 -.169E+04 -.305E+03 -.567E+02 0.170E+04 0.472E+02 0.453E+01 -.115E+02 -.133E-02 0.212E-03 0.405E-01 -.177E+03 -.750E+02 -.177E+04 0.181E+03 0.833E+02 0.179E+04 -.391E+01 -.781E+01 -.177E+02 0.203E-02 0.131E-02 0.395E-01 ----------------------------------------------------------------------------------------------- -.633E+02 -.199E+02 0.288E+02 -.313E-12 0.995E-13 -.227E-10 0.633E+02 0.199E+02 -.196E+02 0.482E-02 0.550E-02 -.921E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00116 6.36585 0.02036 0.000902 -0.002378 -0.003153 9.61818 8.76676 0.01691 0.000246 -0.000239 0.003641 8.23186 6.36677 0.02101 0.000345 -0.001686 -0.008938 6.84397 8.76696 0.02833 0.002328 -0.001163 -0.002981 12.38604 3.96447 0.02116 0.003012 -0.000646 -0.000767 11.00304 1.56232 0.03119 0.001150 0.000267 -0.000559 9.61730 3.96454 0.02361 0.000114 -0.001023 -0.007412 2.68769 1.56501 0.01948 0.000690 -0.000977 -0.007739 15.15963 8.76643 0.03336 0.003666 -0.000814 0.002995 13.77146 6.36759 0.01748 0.003715 -0.001938 0.000113 12.38651 8.76620 0.02395 0.002662 0.000346 0.005386 5.45855 6.36645 0.01778 0.003533 -0.001747 -0.003444 8.23032 1.56270 0.02725 0.001641 0.001984 -0.001690 6.84632 3.96383 0.02163 0.001098 0.001137 -0.002257 5.45945 1.56312 0.02507 0.000861 -0.001660 -0.007132 4.07267 3.96409 0.01572 0.001599 0.001361 -0.007015 12.38681 7.16066 2.31762 0.001444 -0.002254 -0.007327 11.00216 4.75693 2.31836 -0.002216 -0.001469 -0.005494 9.61705 7.16401 2.31516 -0.003372 -0.001613 -0.007077 13.77280 4.75971 2.30693 0.003451 -0.002242 -0.003831 11.00235 9.56036 2.32381 -0.000190 0.001184 -0.005282 4.07468 2.35991 2.31601 -0.007287 -0.001045 -0.018563 8.23355 9.56487 2.31501 -0.004453 -0.007445 0.000408 12.39127 2.35596 2.32148 -0.000146 0.001757 -0.004328 8.23088 4.76015 2.31432 -0.005227 0.003498 0.000911 6.84256 7.16069 2.31685 0.002852 -0.002700 0.003614 5.45775 4.75860 2.30795 0.001827 0.002975 -0.005687 15.15995 7.15829 2.31914 0.004137 -0.000036 -0.001392 9.61865 2.35455 2.32241 0.001150 0.003621 -0.000927 13.77258 9.55986 2.32731 0.003393 -0.001566 -0.002369 6.84469 2.35815 2.32152 -0.001718 0.000319 -0.011944 16.54636 9.55286 2.33712 0.002273 -0.002808 -0.003044 5.45982 3.15057 4.57039 0.000490 -0.001727 -0.022164 4.06822 5.55119 4.55494 0.003190 0.002123 0.006366 2.68068 3.15061 4.56984 -0.008579 -0.000582 -0.010003 12.38243 5.54945 4.56781 -0.002331 -0.000518 -0.011270 6.84567 0.75523 4.58609 0.002193 0.002265 -0.009540 11.00085 7.95532 4.58056 0.001941 -0.002014 -0.010753 4.07132 0.75682 4.58067 -0.002989 -0.006988 -0.008508 13.77253 7.96023 4.57780 -0.000780 -0.001485 -0.003004 9.61874 5.55206 4.56902 -0.017148 0.001058 0.016194 8.23960 3.15017 4.57240 -0.006496 0.004300 0.001022 6.84358 5.55403 4.56202 -0.002393 -0.002111 0.022118 11.00163 3.14588 4.58145 -0.012816 0.012598 0.003372 8.22972 7.96612 4.56706 0.001431 -0.033017 0.023870 1.29807 0.75211 4.58632 -0.004008 -0.004162 -0.011525 5.45815 7.94514 4.59789 -0.000822 -0.012626 0.011927 9.61760 0.75025 4.59145 -0.001155 0.000518 -0.007873 6.85016 3.93381 6.84779 -0.000619 -0.018049 -0.000131 5.45513 1.54246 6.88297 0.007804 0.003655 -0.019645 4.05022 3.93084 6.83392 0.012432 -0.020126 -0.024777 8.22930 1.54574 6.88974 -0.001846 0.003806 -0.005235 5.45166 6.33885 6.86470 -0.001484 -0.019769 0.026344 15.15178 8.75171 6.89311 -0.001163 -0.000553 -0.012654 13.75112 6.35568 6.84088 -0.007703 -0.005529 -0.009289 12.38248 8.75315 6.88565 -0.005663 0.005543 -0.015950 2.67767 1.54201 6.88295 -0.000214 -0.006452 -0.020246 12.37559 3.94702 6.87612 -0.010456 -0.002245 -0.016930 10.99638 1.54695 6.89227 -0.006201 0.006604 -0.024206 9.61723 3.94708 6.88489 -0.028319 0.007567 0.062251 9.61375 8.75279 6.87927 -0.008264 -0.019959 -0.016533 8.24044 6.35742 6.84524 -0.000304 -0.001091 -0.022338 6.84591 8.75297 6.88568 0.000218 -0.023121 -0.015287 10.99907 6.35186 6.87723 -0.018827 -0.010705 -0.012771 8.41368 3.45925 9.61573 0.356947 -1.078190 0.085099 8.19165 5.28848 8.86122 0.471234 -0.274462 0.250726 5.52103 4.88278 9.61814 0.010091 0.011580 0.183614 4.72345 6.20245 9.59802 -0.126235 0.095097 0.141396 7.70759 5.41601 9.73563 -0.547378 0.757884 0.289054 4.75096 5.31951 9.18813 0.030146 0.163652 -0.063121 8.56678 3.27444 10.58476 -0.720012 0.508404 -0.553302 6.33937 4.44806 11.42405 0.699304 -0.532692 -0.119534 7.77978 4.61318 11.17866 -0.076698 0.510518 0.036521 ----------------------------------------------------------------------------------- total drift: -0.000300 0.000184 -0.009502 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7069380365 eV energy without entropy= -454.7059954379 energy(sigma->0) = -454.70662384 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.790 2 0.375 0.214 7.202 7.790 3 0.374 0.214 7.202 7.790 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.791 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.790 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.214 7.201 7.791 14 0.375 0.214 7.201 7.790 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.202 7.790 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.197 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.197 7.835 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.197 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.272 7.199 7.837 42 0.366 0.273 7.199 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.200 7.838 45 0.365 0.272 7.201 7.839 46 0.365 0.273 7.198 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.199 7.837 49 0.375 0.216 7.216 7.808 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.212 7.792 52 0.376 0.215 7.203 7.794 53 0.360 0.216 7.203 7.779 54 0.374 0.212 7.207 7.794 55 0.376 0.214 7.210 7.800 56 0.375 0.215 7.203 7.793 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.793 62 0.380 0.222 7.213 7.815 63 0.374 0.212 7.206 7.792 64 0.375 0.215 7.203 7.793 65 1.145 0.633 0.351 2.129 66 1.114 0.659 0.325 2.098 67 1.152 0.648 0.349 2.148 68 1.178 0.629 0.354 2.160 69 0.149 0.638 0.000 0.787 70 0.148 0.639 0.000 0.787 71 0.152 0.628 0.000 0.780 72 0.154 0.625 0.000 0.779 73 0.524 0.665 0.096 1.286 -------------------------------------------------- tot 29.40 21.37 462.31 513.07 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5411.756 User time (sec): 4345.198 System time (sec): 1066.559 Elapsed time (sec): 5417.513 Maximum memory used (kb): 215976. Average memory used (kb): N/A Minor page faults: 246331 Major page faults: 9 Voluntary context switches: 3076